smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)[C@H]1CC[N@H+]1C[C@H]1CC[C@@H]([NH3+])C1 757145379 582464379 /nfs/dbraw/zinc/46/43/79/582464379.db2.gz LJANKXKAMRTBSZ-DJLDLDEBSA-N 2 1 197.282 -0.327 10 0 ABAEMP CC(C)(C[NH3+])CC[N@H+]1CC[C@@H]1C(N)=O 757141322 582462358 /nfs/dbraw/zinc/46/23/58/582462358.db2.gz DCHFWCXFGIUSOG-MRVPVSSYSA-N 2 1 199.298 -0.079 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1CC1CC([NH3+])C1 757140816 582461947 /nfs/dbraw/zinc/46/19/47/582461947.db2.gz BKKKQCPKQDRZLT-RRQHEKLDSA-N 2 1 183.255 -0.717 10 0 ABAEMP NC(=O)[C@H]1CC[N@H+]1CCCC[NH3+] 757141050 582462027 /nfs/dbraw/zinc/46/20/27/582462027.db2.gz CZELRNKMUKSXFM-SSDOTTSWSA-N 2 1 171.244 -0.715 10 0 ABAEMP CC(C)(C[NH3+])CC[N@H+]1CC[C@H]1C(N)=O 757141456 582462096 /nfs/dbraw/zinc/46/20/96/582462096.db2.gz DCHFWCXFGIUSOG-QMMMGPOBSA-N 2 1 199.298 -0.079 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1CCCC[NH3+] 757141080 582462483 /nfs/dbraw/zinc/46/24/83/582462483.db2.gz CZELRNKMUKSXFM-ZETCQYMHSA-N 2 1 171.244 -0.715 10 0 ABAEMP NC(=O)[C@H]1CC[N@H+]1CC1CC([NH3+])C1 757140803 582462500 /nfs/dbraw/zinc/46/25/00/582462500.db2.gz BKKKQCPKQDRZLT-KAVNDROISA-N 2 1 183.255 -0.717 10 0 ABAEMP CC(C)[C@H](C[NH3+])C[N@@H+]1CC[C@@H]1C(N)=O 757142743 582462750 /nfs/dbraw/zinc/46/27/50/582462750.db2.gz GERQZHKLGPNMQJ-RKDXNWHRSA-N 2 1 199.298 -0.223 10 0 ABAEMP CC(C)[C@H](C[NH3+])C[N@H+]1CC[C@@H]1C(N)=O 757142743 582462753 /nfs/dbraw/zinc/46/27/53/582462753.db2.gz GERQZHKLGPNMQJ-RKDXNWHRSA-N 2 1 199.298 -0.223 10 0 ABAEMP CC(C)[C@@H](C[NH3+])C[N@@H+]1CC[C@@H]1C(N)=O 757142720 582462765 /nfs/dbraw/zinc/46/27/65/582462765.db2.gz GERQZHKLGPNMQJ-DTWKUNHWSA-N 2 1 199.298 -0.223 10 0 ABAEMP CC(C)[C@@H](C[NH3+])C[N@H+]1CC[C@@H]1C(N)=O 757142720 582462768 /nfs/dbraw/zinc/46/27/68/582462768.db2.gz GERQZHKLGPNMQJ-DTWKUNHWSA-N 2 1 199.298 -0.223 10 0 ABAEMP CC[C@@H](CC[NH3+])[N@@H+]1CC[C@@H]1C(N)=O 757150394 582466287 /nfs/dbraw/zinc/46/62/87/582466287.db2.gz WFVJECKXHQJIJW-JGVFFNPUSA-N 2 1 185.271 -0.327 10 0 ABAEMP CC(C)[C@@H](C[NH3+])C[N@@H+]1CC[C@H]1C(N)=O 757142726 582462796 /nfs/dbraw/zinc/46/27/96/582462796.db2.gz GERQZHKLGPNMQJ-IUCAKERBSA-N 2 1 199.298 -0.223 10 0 ABAEMP CC(C)[C@@H](C[NH3+])C[N@H+]1CC[C@H]1C(N)=O 757142726 582462799 /nfs/dbraw/zinc/46/27/99/582462799.db2.gz GERQZHKLGPNMQJ-IUCAKERBSA-N 2 1 199.298 -0.223 10 0 ABAEMP NC(=O)[C@H]1CC[N@H+]1CCCCC[NH3+] 757142914 582463006 /nfs/dbraw/zinc/46/30/06/582463006.db2.gz GRXPQPWHLWLUEG-MRVPVSSYSA-N 2 1 185.271 -0.325 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1CCCCC[NH3+] 757142926 582462993 /nfs/dbraw/zinc/46/29/93/582462993.db2.gz GRXPQPWHLWLUEG-QMMMGPOBSA-N 2 1 185.271 -0.325 10 0 ABAEMP NC(=O)[C@@H]1CC[N@@H+]1[C@@H]1CCC[C@H]1C[NH3+] 757142261 582463073 /nfs/dbraw/zinc/46/30/73/582463073.db2.gz FPNCISGAZGILSE-YIZRAAEISA-N 2 1 197.282 -0.327 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1[C@@H]1CCC[C@H]1C[NH3+] 757142261 582463074 /nfs/dbraw/zinc/46/30/74/582463074.db2.gz FPNCISGAZGILSE-YIZRAAEISA-N 2 1 197.282 -0.327 10 0 ABAEMP CC(C)[C@H](C[NH3+])C[N@@H+]1CC[C@H]1C(N)=O 757142708 582463119 /nfs/dbraw/zinc/46/31/19/582463119.db2.gz GERQZHKLGPNMQJ-BDAKNGLRSA-N 2 1 199.298 -0.223 10 0 ABAEMP CC(C)[C@H](C[NH3+])C[N@H+]1CC[C@H]1C(N)=O 757142708 582463120 /nfs/dbraw/zinc/46/31/20/582463120.db2.gz GERQZHKLGPNMQJ-BDAKNGLRSA-N 2 1 199.298 -0.223 10 0 ABAEMP NC(=O)[C@H]1CC[N@@H+]1[C@@H]1CCC[C@H]1C[NH3+] 757142250 582463205 /nfs/dbraw/zinc/46/32/05/582463205.db2.gz FPNCISGAZGILSE-DJLDLDEBSA-N 2 1 197.282 -0.327 10 0 ABAEMP NC(=O)[C@H]1CC[N@H+]1[C@@H]1CCC[C@H]1C[NH3+] 757142250 582463207 /nfs/dbraw/zinc/46/32/07/582463207.db2.gz FPNCISGAZGILSE-DJLDLDEBSA-N 2 1 197.282 -0.327 10 0 ABAEMP C1CC2(C[NH2+]C2)OC2(COC2)[NH2+]1 757143522 582463252 /nfs/dbraw/zinc/46/32/52/582463252.db2.gz DIYGZTHEYQKYTK-UHFFFAOYSA-N 2 1 170.212 -0.935 10 0 ABAEMP NC(=O)[C@H]1CC[N@@H+]1[C@H]1CCC[C@H]1C[NH3+] 757142251 582463317 /nfs/dbraw/zinc/46/33/17/582463317.db2.gz FPNCISGAZGILSE-XHNCKOQMSA-N 2 1 197.282 -0.327 10 0 ABAEMP NC(=O)[C@H]1CC[N@H+]1[C@H]1CCC[C@H]1C[NH3+] 757142251 582463319 /nfs/dbraw/zinc/46/33/19/582463319.db2.gz FPNCISGAZGILSE-XHNCKOQMSA-N 2 1 197.282 -0.327 10 0 ABAEMP NC(=O)[C@@H]1CC[N@@H+]1[C@H]1CCC[C@H]1C[NH3+] 757142240 582463328 /nfs/dbraw/zinc/46/33/28/582463328.db2.gz FPNCISGAZGILSE-CIUDSAMLSA-N 2 1 197.282 -0.327 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1[C@H]1CCC[C@H]1C[NH3+] 757142240 582463329 /nfs/dbraw/zinc/46/33/29/582463329.db2.gz FPNCISGAZGILSE-CIUDSAMLSA-N 2 1 197.282 -0.327 10 0 ABAEMP C[C@H](CCC[NH3+])[N@H+]1CC[C@@H]1C(N)=O 757144856 582464369 /nfs/dbraw/zinc/46/43/69/582464369.db2.gz JONDDDKSRVRNJL-HTQZYQBOSA-N 2 1 185.271 -0.327 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1C[C@@H]1CC[C@@H]([NH3+])C1 757145383 582464394 /nfs/dbraw/zinc/46/43/94/582464394.db2.gz LJANKXKAMRTBSZ-HLTSFMKQSA-N 2 1 197.282 -0.327 10 0 ABAEMP C[C@H](CCC[NH3+])[N@H+]1CC[C@H]1C(N)=O 757144872 582464557 /nfs/dbraw/zinc/46/45/57/582464557.db2.gz JONDDDKSRVRNJL-SFYZADRCSA-N 2 1 185.271 -0.327 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1C[C@H]1CC[C@H]([NH3+])C1 757145369 582464566 /nfs/dbraw/zinc/46/45/66/582464566.db2.gz LJANKXKAMRTBSZ-CIUDSAMLSA-N 2 1 197.282 -0.327 10 0 ABAEMP C[C@@H](CCC[NH3+])[N@H+]1CC[C@@H]1C(N)=O 757144858 582464804 /nfs/dbraw/zinc/46/48/04/582464804.db2.gz JONDDDKSRVRNJL-JGVFFNPUSA-N 2 1 185.271 -0.327 10 0 ABAEMP C[C@@H](CCC[NH3+])[N@H+]1CC[C@H]1C(N)=O 757144882 582464818 /nfs/dbraw/zinc/46/48/18/582464818.db2.gz JONDDDKSRVRNJL-YUMQZZPRSA-N 2 1 185.271 -0.327 10 0 ABAEMP NC(=O)[C@H]1CC[N@H+]1CC[C@H]1CC[NH2+]C1 757146257 582465064 /nfs/dbraw/zinc/46/50/64/582465064.db2.gz POXZEHCPGIMHOV-RKDXNWHRSA-N 2 1 197.282 -0.454 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1CC[C@@H]1CC[NH2+]C1 757146254 582465104 /nfs/dbraw/zinc/46/51/04/582465104.db2.gz POXZEHCPGIMHOV-IUCAKERBSA-N 2 1 197.282 -0.454 10 0 ABAEMP NC(=O)[C@H]1CC[N@H+]1C[C@@H]1[C@H]2C[NH2+]C[C@H]21 757148050 582465262 /nfs/dbraw/zinc/46/52/62/582465262.db2.gz WFONMIBOWZIYHD-RYPBNFRJSA-N 2 1 195.266 -0.989 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1C[C@@H]1[C@H]2C[NH2+]C[C@H]21 757148049 582465265 /nfs/dbraw/zinc/46/52/65/582465265.db2.gz WFONMIBOWZIYHD-KDXUFGMBSA-N 2 1 195.266 -0.989 10 0 ABAEMP Cn1cc[nH+]c1N1CC[C@H]1C[NH3+] 757147122 582465324 /nfs/dbraw/zinc/46/53/24/582465324.db2.gz PJXVUGPVINRTJU-ZETCQYMHSA-N 2 1 166.228 -0.043 10 0 ABAEMP Cn1cc[nH+]c1N1CC[C@@H]1C[NH3+] 757147104 582465584 /nfs/dbraw/zinc/46/55/84/582465584.db2.gz PJXVUGPVINRTJU-SSDOTTSWSA-N 2 1 166.228 -0.043 10 0 ABAEMP CC[C@@H](CC[NH3+])[N@@H+]1CC[C@H]1C(N)=O 757150407 582466032 /nfs/dbraw/zinc/46/60/32/582466032.db2.gz WFVJECKXHQJIJW-YUMQZZPRSA-N 2 1 185.271 -0.327 10 0 ABAEMP CC[C@@H](CC[NH3+])[N@H+]1CC[C@H]1C(N)=O 757150407 582466033 /nfs/dbraw/zinc/46/60/33/582466033.db2.gz WFVJECKXHQJIJW-YUMQZZPRSA-N 2 1 185.271 -0.327 10 0 ABAEMP CC[C@H](CC[NH3+])[N@@H+]1CC[C@@H]1C(N)=O 757150387 582466132 /nfs/dbraw/zinc/46/61/32/582466132.db2.gz WFVJECKXHQJIJW-HTQZYQBOSA-N 2 1 185.271 -0.327 10 0 ABAEMP CC[C@H](CC[NH3+])[N@H+]1CC[C@@H]1C(N)=O 757150387 582466133 /nfs/dbraw/zinc/46/61/33/582466133.db2.gz WFVJECKXHQJIJW-HTQZYQBOSA-N 2 1 185.271 -0.327 10 0 ABAEMP CC[C@H](CC[NH3+])[N@@H+]1CC[C@H]1C(N)=O 757150401 582466157 /nfs/dbraw/zinc/46/61/57/582466157.db2.gz WFVJECKXHQJIJW-SFYZADRCSA-N 2 1 185.271 -0.327 10 0 ABAEMP CC[C@H](CC[NH3+])[N@H+]1CC[C@H]1C(N)=O 757150401 582466158 /nfs/dbraw/zinc/46/61/58/582466158.db2.gz WFVJECKXHQJIJW-SFYZADRCSA-N 2 1 185.271 -0.327 10 0 ABAEMP CC[C@@H](CC[NH3+])[N@H+]1CC[C@@H]1C(N)=O 757150394 582466290 /nfs/dbraw/zinc/46/62/90/582466290.db2.gz WFVJECKXHQJIJW-JGVFFNPUSA-N 2 1 185.271 -0.327 10 0 ABAEMP C1Cc2[nH]nc(C3C[NH2+]C3)c2C[NH2+]1 757168414 582470011 /nfs/dbraw/zinc/47/00/11/582470011.db2.gz DOHYCMCXDNBDJD-UHFFFAOYSA-N 2 1 178.239 -0.258 10 0 ABAEMP CCc1[nH+]ccn1C[C@@H]([NH3+])C(N)=O 45460464 582486095 /nfs/dbraw/zinc/48/60/95/582486095.db2.gz WMKSIVNIRPOFRK-ZCFIWIBFSA-N 2 1 182.227 -0.742 10 0 ABAEMP Cc1[nH+]ccn1CC[C@](C)([NH3+])C(N)=O 45433088 582486102 /nfs/dbraw/zinc/48/61/02/582486102.db2.gz LKNKHAPEADLHSV-VIFPVBQESA-N 2 1 196.254 -0.216 10 0 ABAEMP Cc1[nH+]ccn1CC[C@@](C)([NH3+])C(N)=O 45433091 582486109 /nfs/dbraw/zinc/48/61/09/582486109.db2.gz LKNKHAPEADLHSV-SECBINFHSA-N 2 1 196.254 -0.216 10 0 ABAEMP CCc1[nH+]ccn1C[C@@H]([NH2+]C)C(N)=O 45460476 582486157 /nfs/dbraw/zinc/48/61/57/582486157.db2.gz NVENGUDXZIXVDH-SSDOTTSWSA-N 2 1 196.254 -0.481 10 0 ABAEMP CCc1[nH+]ccn1C[C@@](C)([NH3+])C(N)=O 45460522 582486163 /nfs/dbraw/zinc/48/61/63/582486163.db2.gz QHVZRMAGAQETTF-SECBINFHSA-N 2 1 196.254 -0.352 10 0 ABAEMP CC(C)c1[nH+]ccn1C[C@@H]([NH3+])C(N)=O 45430442 582486184 /nfs/dbraw/zinc/48/61/84/582486184.db2.gz LMXQLNRXFUGDSV-SSDOTTSWSA-N 2 1 196.254 -0.181 10 0 ABAEMP CCc1[nH+]ccn1C[C@H]([NH2+]C)C(N)=O 45460474 582486196 /nfs/dbraw/zinc/48/61/96/582486196.db2.gz NVENGUDXZIXVDH-ZETCQYMHSA-N 2 1 196.254 -0.481 10 0 ABAEMP CCc1[nH+]ccn1C[C@H]([NH3+])C(N)=O 45460462 582486286 /nfs/dbraw/zinc/48/62/86/582486286.db2.gz WMKSIVNIRPOFRK-LURJTMIESA-N 2 1 182.227 -0.742 10 0 ABAEMP CCc1[nH+]ccn1C[C@](C)([NH3+])C(N)=O 45460520 582486294 /nfs/dbraw/zinc/48/62/94/582486294.db2.gz QHVZRMAGAQETTF-VIFPVBQESA-N 2 1 196.254 -0.352 10 0 ABAEMP CC(C)c1[nH+]ccn1C[C@H]([NH3+])C(N)=O 45430439 582486324 /nfs/dbraw/zinc/48/63/24/582486324.db2.gz LMXQLNRXFUGDSV-ZETCQYMHSA-N 2 1 196.254 -0.181 10 0 ABAEMP C[C@@H]1CC[NH2+]C[C@@H]1[NH2+]CCCON 902414796 582604879 /nfs/dbraw/zinc/60/48/79/582604879.db2.gz CNXQOFXXBKTCQI-BDAKNGLRSA-N 2 1 187.287 -0.146 10 0 ABAEMP C[C@H]1CC[NH2+]C[C@H]1[NH2+]CCCON 902414797 582605140 /nfs/dbraw/zinc/60/51/40/582605140.db2.gz CNXQOFXXBKTCQI-DTWKUNHWSA-N 2 1 187.287 -0.146 10 0 ABAEMP C[C@@H]1CC[NH2+]C[C@H]1[NH2+]CCCON 902414799 582605572 /nfs/dbraw/zinc/60/55/72/582605572.db2.gz CNXQOFXXBKTCQI-RKDXNWHRSA-N 2 1 187.287 -0.146 10 0 ABAEMP C[C@H]1CC[NH2+]C[C@@H]1[NH2+]CCCON 902414798 582605656 /nfs/dbraw/zinc/60/56/56/582605656.db2.gz CNXQOFXXBKTCQI-IUCAKERBSA-N 2 1 187.287 -0.146 10 0 ABAEMP C[C@@H]1C[NH2+]C[C@H]1C[NH2+]CCC[NH3+] 903447308 582624763 /nfs/dbraw/zinc/62/47/63/582624763.db2.gz NYQDBFGZWSFERH-RKDXNWHRSA-N 3 1 171.288 -0.220 10 0 ABAEMP C[C@@H]1C[N@@H+](CCN)C[C@H]1CC[NH3+] 903499186 582625122 /nfs/dbraw/zinc/62/51/22/582625122.db2.gz IRIYIIJWADUUNJ-RKDXNWHRSA-N 2 1 171.288 -0.138 10 0 ABAEMP C[C@@H]1C[N@H+](CC[NH3+])C[C@H]1CC[NH3+] 903499186 582625124 /nfs/dbraw/zinc/62/51/24/582625124.db2.gz IRIYIIJWADUUNJ-RKDXNWHRSA-N 3 1 171.288 -0.138 10 0 ABAEMP C[C@@H]1C[N@@H+](CC[NH3+])C[C@H]1CC[NH3+] 903499186 582625127 /nfs/dbraw/zinc/62/51/27/582625127.db2.gz IRIYIIJWADUUNJ-RKDXNWHRSA-N 3 1 171.288 -0.138 10 0 ABAEMP CC[N@@H+](CCC[NH2+]C)CCC(N)=O 903577471 582626372 /nfs/dbraw/zinc/62/63/72/582626372.db2.gz MKNICLKEIBDWAI-UHFFFAOYSA-N 2 1 187.287 -0.207 10 0 ABAEMP CC[N@@H+](CCC(N)=O)C[C@@H]1CC[NH2+]C1 903577658 582626598 /nfs/dbraw/zinc/62/65/98/582626598.db2.gz PWGLTFJXXBDSFJ-SECBINFHSA-N 2 1 199.298 -0.207 10 0 ABAEMP CC[N@@H+](CCC(N)=O)C[C@H]1CC[NH2+]C1 903577659 582626656 /nfs/dbraw/zinc/62/66/56/582626656.db2.gz PWGLTFJXXBDSFJ-VIFPVBQESA-N 2 1 199.298 -0.207 10 0 ABAEMP CC[N@@H+](CCC(N)=O)CC(C)(C)[NH3+] 903987828 582631209 /nfs/dbraw/zinc/63/12/09/582631209.db2.gz KSBRMFUIBRRXDG-UHFFFAOYSA-N 2 1 187.287 -0.079 10 0 ABAEMP C1NOC[C@@H]1[NH2+]C[C@@]12C[NH2+]C[C@@H]1C2 904423869 582637378 /nfs/dbraw/zinc/63/73/78/582637378.db2.gz KDHPLVILUREFBS-DJLDLDEBSA-N 2 1 183.255 -0.911 10 0 ABAEMP C1NOC[C@H]1[NH2+]C[C@@]12C[NH2+]C[C@@H]1C2 904423874 582638039 /nfs/dbraw/zinc/63/80/39/582638039.db2.gz KDHPLVILUREFBS-XHNCKOQMSA-N 2 1 183.255 -0.911 10 0 ABAEMP C1NOC[C@H]1[NH2+]C[C@]12C[NH2+]C[C@H]1C2 904423873 582638163 /nfs/dbraw/zinc/63/81/63/582638163.db2.gz KDHPLVILUREFBS-VGMNWLOBSA-N 2 1 183.255 -0.911 10 0 ABAEMP C1[NH2+]C[C@]2(C[NH2+][C@@H]3CNOC3)C[C@H]12 904423870 582638243 /nfs/dbraw/zinc/63/82/43/582638243.db2.gz KDHPLVILUREFBS-HLTSFMKQSA-N 2 1 183.255 -0.911 10 0 ABAEMP [NH3+]C1(C2=[NH+]CCN2)CCC1 606243063 582703849 /nfs/dbraw/zinc/70/38/49/582703849.db2.gz VSYCHGCLXPSWIN-UHFFFAOYSA-N 2 1 139.202 -0.131 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1C[C@@H]1CC[C@H]([NH3+])C1 757145391 582943219 /nfs/dbraw/zinc/94/32/19/582943219.db2.gz LJANKXKAMRTBSZ-VGMNWLOBSA-N 2 1 197.282 -0.327 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1C[C@H]1CC[C@@H]([NH3+])C1 757145397 582943660 /nfs/dbraw/zinc/94/36/60/582943660.db2.gz LJANKXKAMRTBSZ-YIZRAAEISA-N 2 1 197.282 -0.327 10 0 ABAEMP COC(=O)[C@H]1C[NH2+]C[C@@]12CC[N@H+](C)C2 757183693 582949335 /nfs/dbraw/zinc/94/93/35/582949335.db2.gz FLMVQTVTTVIZHT-PSASIEDQSA-N 2 1 198.266 -0.299 10 0 ABAEMP COC(=O)[C@H]1C[NH2+]C[C@@]12CC[N@@H+](C)C2 757183693 582949336 /nfs/dbraw/zinc/94/93/36/582949336.db2.gz FLMVQTVTTVIZHT-PSASIEDQSA-N 2 1 198.266 -0.299 10 0 ABAEMP Cn1nncc1[C@@H]1CC[C@H](C[NH3+])[NH2+]C1 757209979 582950605 /nfs/dbraw/zinc/95/06/05/582950605.db2.gz GYGRCFTYSXWPOL-HTQZYQBOSA-N 2 1 195.270 -0.391 10 0 ABAEMP 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757218177 582954894 /nfs/dbraw/zinc/95/48/94/582954894.db2.gz UFIBSJLRMWTNMQ-AEJSXWLSSA-N 2 1 183.299 -0.077 10 0 ABAEMP [NH3+][C@H]1C[NH2+]CC[C@H]1c1cncnc1 757217778 582954913 /nfs/dbraw/zinc/95/49/13/582954913.db2.gz SHDYNHTZIYIPLL-IUCAKERBSA-N 2 1 178.239 -0.119 10 0 ABAEMP Cn1cc([C@@H]2C[NH2+]C[C@@H]([NH3+])C2)cn1 757227391 582955335 /nfs/dbraw/zinc/95/53/35/582955335.db2.gz BOFAGKULXYKNPC-CBAPKCEASA-N 2 1 180.255 -0.176 10 0 ABAEMP Cn1cc([C@@H]2C[NH2+]C[C@H]([NH3+])C2)cn1 757227395 582955427 /nfs/dbraw/zinc/95/54/27/582955427.db2.gz BOFAGKULXYKNPC-IONNQARKSA-N 2 1 180.255 -0.176 10 0 ABAEMP Cn1cc([C@H]2C[NH2+]C[C@H]([NH3+])C2)cn1 757227399 582955610 /nfs/dbraw/zinc/95/56/10/582955610.db2.gz BOFAGKULXYKNPC-VXNVDRBHSA-N 2 1 180.255 -0.176 10 0 ABAEMP Cn1cc([C@H]2C[NH2+]C[C@@H]([NH3+])C2)cn1 757227387 582955640 /nfs/dbraw/zinc/95/56/40/582955640.db2.gz BOFAGKULXYKNPC-APPZFPTMSA-N 2 1 180.255 -0.176 10 0 ABAEMP C[C@@H]1C[C@H]1C[N@H+](CC[NH3+])CCO 841057581 583111907 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AHZQHAMUTUVRIO-DTWKUNHWSA-N 2 1 172.272 -0.105 10 0 ABAEMP C[C@H]1C[C@@H]1C[N@@H+](CC[NH3+])CCO 841057582 583112797 /nfs/dbraw/zinc/11/27/97/583112797.db2.gz AHZQHAMUTUVRIO-DTWKUNHWSA-N 2 1 172.272 -0.105 10 0 ABAEMP C[C@@H](C[NH3+])NC(=O)CC(F)(F)C[NH3+] 846674719 583159130 /nfs/dbraw/zinc/15/91/30/583159130.db2.gz DXTBPWDVDVUSKI-YFKPBYRVSA-N 2 1 195.213 -0.566 10 0 ABAEMP COCC[N@@H+](C)CCCNC(N)=[NH2+] 848993218 583172254 /nfs/dbraw/zinc/17/22/54/583172254.db2.gz JZRQQXBXQPAKOR-UHFFFAOYSA-N 2 1 188.275 -0.562 10 0 ABAEMP C[N@H+](CCOC(F)F)C[C@H](O)C[NH3+] 852749768 583210716 /nfs/dbraw/zinc/21/07/16/583210716.db2.gz FRUOJXWVLFIXAS-ZCFIWIBFSA-N 2 1 198.213 -0.523 10 0 ABAEMP C[N@@H+](CCOC(F)F)C[C@H](O)C[NH3+] 852749768 583210720 /nfs/dbraw/zinc/21/07/20/583210720.db2.gz FRUOJXWVLFIXAS-ZCFIWIBFSA-N 2 1 198.213 -0.523 10 0 ABAEMP C[N@H+](CCOC(F)F)C[C@@H](O)C[NH3+] 852749767 583210943 /nfs/dbraw/zinc/21/09/43/583210943.db2.gz FRUOJXWVLFIXAS-LURJTMIESA-N 2 1 198.213 -0.523 10 0 ABAEMP C[N@@H+](CCOC(F)F)C[C@@H](O)C[NH3+] 852749767 583210945 /nfs/dbraw/zinc/21/09/45/583210945.db2.gz FRUOJXWVLFIXAS-LURJTMIESA-N 2 1 198.213 -0.523 10 0 ABAEMP CN(Cc1cnc[nH]1)C(=O)[C@@H]1C[C@@H]1[NH3+] 852836486 583213639 /nfs/dbraw/zinc/21/36/39/583213639.db2.gz ANFYGHYFXIXPOS-SFYZADRCSA-N 2 1 194.238 -0.285 10 0 ABAEMP C[N@H+]1CC[C@@H]2CN(CC[NH3+])CC[C@H]21 866703388 583332077 /nfs/dbraw/zinc/33/20/77/583332077.db2.gz IBGKEHRNJBQETI-NXEZZACHSA-N 2 1 183.299 -0.029 10 0 ABAEMP C[N@H+]1CC[C@H]2CN(CC[NH3+])CC[C@@H]21 866703390 583332308 /nfs/dbraw/zinc/33/23/08/583332308.db2.gz IBGKEHRNJBQETI-UWVGGRQHSA-N 2 1 183.299 -0.029 10 0 ABAEMP Cn1nnnc1CC[N@@H+](C)CCC[NH3+] 866661314 583332363 /nfs/dbraw/zinc/33/23/63/583332363.db2.gz NGLVRZRFZALLHS-UHFFFAOYSA-N 2 1 198.274 -0.967 10 0 ABAEMP C[N@H+]1CC[C@H]2CN(CC[NH3+])CC[C@H]21 866703392 583332537 /nfs/dbraw/zinc/33/25/37/583332537.db2.gz IBGKEHRNJBQETI-VHSXEESVSA-N 2 1 183.299 -0.029 10 0 ABAEMP C[N@H+]1CC[C@@H]2CN(CC[NH3+])CC[C@@H]21 866703394 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C[NH2+][C@@H](C[NH3+])C1CCOCC1 52178014 168037021 /nfs/dbraw/zinc/03/70/21/168037021.db2.gz XELITVKIMODFMT-QMMMGPOBSA-N 2 1 158.245 -0.040 10 0 ABAEMP C[NH2+][C@@H](C[NH3+])[C@@H]1CCOC1 50269892 168037205 /nfs/dbraw/zinc/03/72/05/168037205.db2.gz XTHICCKBCCNLQV-RQJHMYQMSA-N 2 1 144.218 -0.430 10 0 ABAEMP C[NH2+][C@@H](Cn1c[nH+]c(C)c1C)C(N)=O 51928159 168039623 /nfs/dbraw/zinc/03/96/23/168039623.db2.gz SUVBQBIKTVMFOX-QMMMGPOBSA-N 2 1 196.254 -0.427 10 0 ABAEMP C[NH2+][C@@](C)(CC[NH+](C)C)C(N)=O 45232404 168044546 /nfs/dbraw/zinc/04/45/46/168044546.db2.gz KRGBVTZYZLDVQD-QMMMGPOBSA-N 2 1 173.260 -0.599 10 0 ABAEMP C[NH2+][C@@](C)(CC[N@H+](C)C1CC1)C(N)=O 45265245 168044552 /nfs/dbraw/zinc/04/45/52/168044552.db2.gz OOILJRFBSHIKRB-JTQLQIEISA-N 2 1 199.298 -0.066 10 0 ABAEMP C[NH2+][C@@](C)(CC[N@@H+](C)C1CC1)C(N)=O 45265245 168044553 /nfs/dbraw/zinc/04/45/53/168044553.db2.gz OOILJRFBSHIKRB-JTQLQIEISA-N 2 1 199.298 -0.066 10 0 ABAEMP C[NH2+][C@@](C)(C[NH3+])COC 53198621 168045195 /nfs/dbraw/zinc/04/51/95/168045195.db2.gz HYSHCQISILWVBG-LURJTMIESA-N 2 1 132.207 -0.430 10 0 ABAEMP C[NH2+][C@@]1(C(N)=O)C[C@H](C)[N@H+](C)[C@H](C)C1 242688561 168046054 /nfs/dbraw/zinc/04/60/54/168046054.db2.gz VSPDWJHAUGGACF-DIYOJNKTSA-N 2 1 199.298 -0.068 10 0 ABAEMP C[NH2+][C@@]1(C(N)=O)C[C@H](C)[N@@H+](C)[C@H](C)C1 242688561 168046055 /nfs/dbraw/zinc/04/60/55/168046055.db2.gz VSPDWJHAUGGACF-DIYOJNKTSA-N 2 1 199.298 -0.068 10 0 ABAEMP C[NH2+][C@@](C)(Cn1cc[nH+]c1C)C(N)=O 45432972 168046221 /nfs/dbraw/zinc/04/62/21/168046221.db2.gz DNXGPPPGVJEJNN-VIFPVBQESA-N 2 1 196.254 -0.345 10 0 ABAEMP C[NH2+][C@@]1(C[NH3+])CCN(C)C1 61990737 168046971 /nfs/dbraw/zinc/04/69/71/168046971.db2.gz NBIQHCYOTLKMST-SSDOTTSWSA-N 2 1 143.234 -0.761 10 0 ABAEMP C[NH2+][C@@]1(C[NH3+])CN2CCC1CC2 39074451 168047660 /nfs/dbraw/zinc/04/76/60/168047660.db2.gz ZVRJOAKGHJJQHO-VIFPVBQESA-N 2 1 169.272 -0.371 10 0 ABAEMP C[NH2+][C@H](C)C(=O)N[C@H]1CC[N@@H+](C)C1 54076580 168048105 /nfs/dbraw/zinc/04/81/05/168048105.db2.gz BYMJZLGDTIDZCM-SFYZADRCSA-N 2 1 185.271 -0.585 10 0 ABAEMP C[NH2+][C@H](C)C(=O)NC[C@@H]1CC[N@@H+](C)C1 54074457 168048115 /nfs/dbraw/zinc/04/81/15/168048115.db2.gz CFGPZQPBCPHCHQ-BDAKNGLRSA-N 2 1 199.298 -0.338 10 0 ABAEMP C[NH2+][C@H](C)C(=O)NC[C@H]1CC[N@@H+](C)C1 54074459 168048442 /nfs/dbraw/zinc/04/84/42/168048442.db2.gz CFGPZQPBCPHCHQ-RKDXNWHRSA-N 2 1 199.298 -0.338 10 0 ABAEMP C[NH2+][C@H](C)C(=O)N1CCC[N@@H+](C)CC1 54071838 168048554 /nfs/dbraw/zinc/04/85/54/168048554.db2.gz DAMKFCKJELKQPH-SECBINFHSA-N 2 1 199.298 -0.242 10 0 ABAEMP C[NH2+][C@H](C)C(=O)N[C@@H]1CCC[N@@H+](C)C1 54076068 168048641 /nfs/dbraw/zinc/04/86/41/168048641.db2.gz KIPYELUXYVXHDS-RKDXNWHRSA-N 2 1 199.298 -0.195 10 0 ABAEMP C[NH2+][C@H](C)C(=O)N[C@@H]1CC[N@@H+](C)C1 54076578 168048896 /nfs/dbraw/zinc/04/88/96/168048896.db2.gz BYMJZLGDTIDZCM-HTQZYQBOSA-N 2 1 185.271 -0.585 10 0 ABAEMP C[NH2+][C@H](C)C(=O)N[C@H]1CCC[N@@H+](C)C1 54076070 168049080 /nfs/dbraw/zinc/04/90/80/168049080.db2.gz KIPYELUXYVXHDS-BDAKNGLRSA-N 2 1 199.298 -0.195 10 0 ABAEMP C[NH2+][C@H](C[NH3+])C1CC1 50269990 168053171 /nfs/dbraw/zinc/05/31/71/168053171.db2.gz KBFFLFNTBFWDJQ-ZCFIWIBFSA-N 2 1 114.192 -0.057 10 0 ABAEMP C[NH2+][C@H](CO)CC[NH+](C)C 39079635 168053322 /nfs/dbraw/zinc/05/33/22/168053322.db2.gz KOHUGDXETQSBCV-ZETCQYMHSA-N 2 1 146.234 -0.482 10 0 ABAEMP C[NH2+][C@H](C[NH3+])C1CCOCC1 52178016 168053479 /nfs/dbraw/zinc/05/34/79/168053479.db2.gz XELITVKIMODFMT-MRVPVSSYSA-N 2 1 158.245 -0.040 10 0 ABAEMP C[NH2+][C@H](C[NH3+])[C@H]1CCOC1 50269895 168054507 /nfs/dbraw/zinc/05/45/07/168054507.db2.gz XTHICCKBCCNLQV-NKWVEPMBSA-N 2 1 144.218 -0.430 10 0 ABAEMP C[NH2+][C@H](C[NH3+])[C@@H]1CCOC1 50269893 168054627 /nfs/dbraw/zinc/05/46/27/168054627.db2.gz XTHICCKBCCNLQV-RNFRBKRXSA-N 2 1 144.218 -0.430 10 0 ABAEMP C[NH2+][C@H](Cn1c[nH+]c(C)c1C)C(N)=O 51928160 168054860 /nfs/dbraw/zinc/05/48/60/168054860.db2.gz SUVBQBIKTVMFOX-MRVPVSSYSA-N 2 1 196.254 -0.427 10 0 ABAEMP C[NH2+][C@H]1CC[C@@H]1[NH2+]C 19365123 168059660 /nfs/dbraw/zinc/05/96/60/168059660.db2.gz MHKYEWHKRHXVAM-WDSKDSINSA-N 2 1 114.192 -0.044 10 0 ABAEMP C[NH2+][C@H]1[C@H](C(C)C)[NH2+]C[C@H]1CO 39104589 168060166 /nfs/dbraw/zinc/06/01/66/168060166.db2.gz LFVHNRVSHTYASE-XHNCKOQMSA-N 2 1 172.272 -0.189 10 0 ABAEMP C[NH2+][C@](C)(CC[NH+]1CCCC1)C(N)=O 45225936 168060571 /nfs/dbraw/zinc/06/05/71/168060571.db2.gz MRTKSJFNBXBFBU-SNVBAGLBSA-N 2 1 199.298 -0.064 10 0 ABAEMP C[NH2+][C@](C)(Cn1cc[nH+]c1C)C(N)=O 45432975 168060866 /nfs/dbraw/zinc/06/08/66/168060866.db2.gz DNXGPPPGVJEJNN-SECBINFHSA-N 2 1 196.254 -0.345 10 0 ABAEMP C[NH2+][C@](C)(CC[N@H+](C)C1CC1)C(N)=O 45265242 168061028 /nfs/dbraw/zinc/06/10/28/168061028.db2.gz OOILJRFBSHIKRB-SNVBAGLBSA-N 2 1 199.298 -0.066 10 0 ABAEMP C[NH2+][C@](C)(CC[N@@H+](C)C1CC1)C(N)=O 45265242 168061030 /nfs/dbraw/zinc/06/10/30/168061030.db2.gz OOILJRFBSHIKRB-SNVBAGLBSA-N 2 1 199.298 -0.066 10 0 ABAEMP C[NH2+][C@](C)(C[NH3+])COC 53198620 168061349 /nfs/dbraw/zinc/06/13/49/168061349.db2.gz HYSHCQISILWVBG-ZCFIWIBFSA-N 2 1 132.207 -0.430 10 0 ABAEMP C[NH2+][C@](C)(CC[NH+](C)C)C(N)=O 45232402 168061715 /nfs/dbraw/zinc/06/17/15/168061715.db2.gz KRGBVTZYZLDVQD-MRVPVSSYSA-N 2 1 173.260 -0.599 10 0 ABAEMP C[NH2+][C@]1(C[NH3+])CN2CCC1CC2 50269943 168063668 /nfs/dbraw/zinc/06/36/68/168063668.db2.gz ZVRJOAKGHJJQHO-SECBINFHSA-N 2 1 169.272 -0.371 10 0 ABAEMP C[NH2+][C@]1(C[NH3+])CCN(C)C1 61990736 168063895 /nfs/dbraw/zinc/06/38/95/168063895.db2.gz NBIQHCYOTLKMST-ZETCQYMHSA-N 2 1 143.234 -0.761 10 0 ABAEMP COC(=O)CCC[NH2+]CC[NH3+] 50523274 168085022 /nfs/dbraw/zinc/08/50/22/168085022.db2.gz VBJMVRIWXJLCPR-UHFFFAOYSA-N 2 1 160.217 -0.512 10 0 ABAEMP COC(=O)CC[N@H+]1CC[C@@H](C[NH3+])C1 50249134 168087000 /nfs/dbraw/zinc/08/70/00/168087000.db2.gz CICZOXUDWFWWPH-QMMMGPOBSA-N 2 1 186.255 -0.170 10 0 ABAEMP COC(=O)CC[NH2+]CC[NH3+] 34113271 168087558 /nfs/dbraw/zinc/08/75/58/168087558.db2.gz HJBAJYUJRZGNGI-UHFFFAOYSA-N 2 1 146.190 -0.902 10 0 ABAEMP COC(=O)CC[N@H+]1CC[C@H](C[NH3+])C1 50249132 168088164 /nfs/dbraw/zinc/08/81/64/168088164.db2.gz CICZOXUDWFWWPH-MRVPVSSYSA-N 2 1 186.255 -0.170 10 0 ABAEMP COC(C[NH2+]C1CC[NH2+]CC1)OC 38041449 168141303 /nfs/dbraw/zinc/14/13/03/168141303.db2.gz RINNFXJERXOPAZ-UHFFFAOYSA-N 2 1 188.271 -0.053 10 0 ABAEMP COCC[N@H+](C)CCC(N)=[NH2+] 19834277 168159039 /nfs/dbraw/zinc/15/90/39/168159039.db2.gz AKUOLYBDZXEVTJ-UHFFFAOYSA-N 2 1 159.233 -0.109 10 0 ABAEMP COCC[N@@H+](C)CCC(N)=[NH2+] 19834277 168159040 /nfs/dbraw/zinc/15/90/40/168159040.db2.gz AKUOLYBDZXEVTJ-UHFFFAOYSA-N 2 1 159.233 -0.109 10 0 ABAEMP COCC[C@H](C)[NH2+]CC[NH3+] 45035741 168172873 /nfs/dbraw/zinc/17/28/73/168172873.db2.gz QYOADUQRAUDEAR-ZETCQYMHSA-N 2 1 146.234 -0.040 10 0 ABAEMP COC[C@@H]([NH3+])[C@@H](C)[NH3+] 34462509 168182536 /nfs/dbraw/zinc/18/25/36/168182536.db2.gz GFKDJRQCUFJEBU-RFZPGFLSSA-N 2 1 118.180 -0.693 10 0 ABAEMP COC[C@@H](O)C[N@H+](C)CCC(N)=[NH2+] 42508148 168182956 /nfs/dbraw/zinc/18/29/56/168182956.db2.gz NEWLTRJGPNNPST-ZETCQYMHSA-N 2 1 189.259 -0.748 10 0 ABAEMP COC[C@@H](O)C[N@@H+](C)CCC(N)=[NH2+] 42508148 168182963 /nfs/dbraw/zinc/18/29/63/168182963.db2.gz NEWLTRJGPNNPST-ZETCQYMHSA-N 2 1 189.259 -0.748 10 0 ABAEMP COC[C@@H]([NH3+])[C@H](C)[NH3+] 34462508 168183728 /nfs/dbraw/zinc/18/37/28/168183728.db2.gz GFKDJRQCUFJEBU-CRCLSJGQSA-N 2 1 118.180 -0.693 10 0 ABAEMP COC[C@@H]1C[NH2+]C[C@H]1[NH3+] 34436705 168185469 /nfs/dbraw/zinc/18/54/69/168185469.db2.gz JMZZAILQTVJHRB-NTSWFWBYSA-N 2 1 130.191 -0.821 10 0 ABAEMP COC[C@@H]1C[NH2+]C[C@@H]1[NH3+] 34436702 168185998 /nfs/dbraw/zinc/18/59/98/168185998.db2.gz JMZZAILQTVJHRB-WDSKDSINSA-N 2 1 130.191 -0.821 10 0 ABAEMP COC[C@H]([NH3+])[C@@H](C)[NH3+] 34462511 168191045 /nfs/dbraw/zinc/19/10/45/168191045.db2.gz GFKDJRQCUFJEBU-UHNVWZDZSA-N 2 1 118.180 -0.693 10 0 ABAEMP COC[C@H]([NH3+])[C@H](C)[NH3+] 34462510 168191717 /nfs/dbraw/zinc/19/17/17/168191717.db2.gz GFKDJRQCUFJEBU-WHFBIAKZSA-N 2 1 118.180 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/nfs/dbraw/zinc/14/59/20/169145920.db2.gz SREVLWUJYRPVRK-UHFFFAOYSA-N 2 1 197.282 -0.407 10 0 ABAEMP NC(=O)C1([NH+]2CCCC2)CC[NH2+]CC1 34275768 169146197 /nfs/dbraw/zinc/14/61/97/169146197.db2.gz FQUCRNJPJNTNSD-UHFFFAOYSA-N 2 1 197.282 -0.310 10 0 ABAEMP NC(=O)CCC[NH2+][C@@H]1CCC[NH2+]C1 43327078 169147939 /nfs/dbraw/zinc/14/79/39/169147939.db2.gz KKAICVCLMTTWGH-MRVPVSSYSA-N 2 1 185.271 -0.407 10 0 ABAEMP NC(=O)CCC[NH2+][C@H]1CCC[NH2+]C1 43327077 169148314 /nfs/dbraw/zinc/14/83/14/169148314.db2.gz KKAICVCLMTTWGH-QMMMGPOBSA-N 2 1 185.271 -0.407 10 0 ABAEMP NC(=O)CC[NH2+][C@H]1CC[N@@H+]2CCC[C@@H]12 42323412 169148746 /nfs/dbraw/zinc/14/87/46/169148746.db2.gz QDWHMFDQGSPMHD-IUCAKERBSA-N 2 1 197.282 -0.312 10 0 ABAEMP NC(=O)CC[NH2+][C@H]1CC[N@H+]2CCC[C@@H]12 42323412 169148748 /nfs/dbraw/zinc/14/87/48/169148748.db2.gz QDWHMFDQGSPMHD-IUCAKERBSA-N 2 1 197.282 -0.312 10 0 ABAEMP NC(=O)CC[N@@H+]1CCC[C@@H]([NH3+])C1 42372992 169148848 /nfs/dbraw/zinc/14/88/48/169148848.db2.gz 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/nfs/dbraw/zinc/18/29/64/169182964.db2.gz QSSKLLNFACISGE-QMMMGPOBSA-N 2 1 185.271 -0.325 10 0 ABAEMP [NH3+]CCCNC(=O)[C@H]1CSC[NH2+]1 40832366 169183322 /nfs/dbraw/zinc/18/33/22/169183322.db2.gz WHMNSYOYJRJKLO-ZCFIWIBFSA-N 2 1 189.284 -0.886 10 0 ABAEMP [NH3+]CCCNCC(F)(F)C[NH3+] 13650074 169183786 /nfs/dbraw/zinc/18/37/86/169183786.db2.gz BOAICPUGLXQRBF-UHFFFAOYSA-N 2 1 167.203 -0.481 10 0 ABAEMP [NH3+]CCCNC(=O)[C@@H]1CSC[NH2+]1 40832367 169184026 /nfs/dbraw/zinc/18/40/26/169184026.db2.gz WHMNSYOYJRJKLO-LURJTMIESA-N 2 1 189.284 -0.886 10 0 ABAEMP [NH3+]CCC[C@@H]1CC(=O)NC[NH2+]1 5157195 169184484 /nfs/dbraw/zinc/18/44/84/169184484.db2.gz LWDYSDHYADWNAS-ZCFIWIBFSA-N 2 1 157.217 -0.839 10 0 ABAEMP [NH3+]CCC[C@H]1CC(=O)NC[NH2+]1 5850638 169185000 /nfs/dbraw/zinc/18/50/00/169185000.db2.gz LWDYSDHYADWNAS-LURJTMIESA-N 2 1 157.217 -0.839 10 0 ABAEMP NCC[N@@H+]1CCC2(CC([NH3+])C2)C1 95077581 169187131 /nfs/dbraw/zinc/18/71/31/169187131.db2.gz SCGFKIRDSHFDPU-UHFFFAOYSA-N 2 1 169.272 -0.242 10 0 ABAEMP NCC[N@H+]1CCC2(CC([NH3+])C2)C1 95077581 169187132 /nfs/dbraw/zinc/18/71/32/169187132.db2.gz SCGFKIRDSHFDPU-UHFFFAOYSA-N 2 1 169.272 -0.242 10 0 ABAEMP [NH3+]CC[N@@H+]1CCC2(CC([NH3+])C2)C1 95077581 169187133 /nfs/dbraw/zinc/18/71/33/169187133.db2.gz SCGFKIRDSHFDPU-UHFFFAOYSA-N 3 1 169.272 -0.242 10 0 ABAEMP [NH3+]CC[N@H+]1CCC2(CC([NH3+])C2)C1 95077581 169187136 /nfs/dbraw/zinc/18/71/36/169187136.db2.gz SCGFKIRDSHFDPU-UHFFFAOYSA-N 3 1 169.272 -0.242 10 0 ABAEMP Nc1cn(CCC[NH3+])c[nH+]1 39078747 169187318 /nfs/dbraw/zinc/18/73/18/169187318.db2.gz OCLMENRGOHPPCT-UHFFFAOYSA-N 2 1 140.190 -0.186 10 0 ABAEMP [NH3+]CCN1CC[C@@H]([NH+]2CCOCC2)C1 39321275 169187833 /nfs/dbraw/zinc/18/78/33/169187833.db2.gz PWYLXHDQQNVQRM-SNVBAGLBSA-N 2 1 199.298 -0.648 10 0 ABAEMP [NH3+]CCNC(=O)C[N@H+]1C[C@H]2CC[C@@H]1C2 49715999 169188281 /nfs/dbraw/zinc/18/82/81/169188281.db2.gz RZWFWTXLIHEFNT-DTWKUNHWSA-N 2 1 197.282 -0.454 10 0 ABAEMP [NH3+]CC[N@@H+]1[C@H]2CC[C@@H]1CC(O)C2 82597295 169188723 /nfs/dbraw/zinc/18/87/23/169188723.db2.gz IBLJPEZTIBZZFX-JVHMLUBASA-N 2 1 170.256 -0.067 10 0 ABAEMP [NH3+]CC[N@H+]1[C@H]2CC[C@@H]1CC(O)C2 82597295 169188724 /nfs/dbraw/zinc/18/87/24/169188724.db2.gz IBLJPEZTIBZZFX-JVHMLUBASA-N 2 1 170.256 -0.067 10 0 ABAEMP [NH3+]CCN1CC[C@H]([NH+]2CCOCC2)C1 39321277 169188878 /nfs/dbraw/zinc/18/88/78/169188878.db2.gz PWYLXHDQQNVQRM-JTQLQIEISA-N 2 1 199.298 -0.648 10 0 ABAEMP [NH3+]CC[NH2+]C[C@@H](O)COCC1CC1 50523526 169189321 /nfs/dbraw/zinc/18/93/21/169189321.db2.gz YDWLGFJLZVSIOC-SECBINFHSA-N 2 1 188.271 -0.678 10 0 ABAEMP [NH3+]CC[NH2+]C[C@@H]1CCOC1 37712543 169189427 /nfs/dbraw/zinc/18/94/27/169189427.db2.gz NDLYDYVALNFOGA-ZETCQYMHSA-N 2 1 144.218 -0.429 10 0 ABAEMP [NH3+]CC[NH2+][C@H]1CCC[C@H]1O 50523320 169189478 /nfs/dbraw/zinc/18/94/78/169189478.db2.gz JLLCOSVCJLDMHE-NKWVEPMBSA-N 2 1 144.218 -0.552 10 0 ABAEMP [NH3+]CC[NH2+]C[C@@H]1CCCO1 19732664 169189537 /nfs/dbraw/zinc/18/95/37/169189537.db2.gz UZXQTTITYSXQQH-ZETCQYMHSA-N 2 1 144.218 -0.286 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JLLCOSVCJLDMHE-BQBZGAKWSA-N 2 1 144.218 -0.552 10 0 ABAEMP [NH3+]CC[NH2+][C@@H]1CCC[C@@H]1O 50523325 169189848 /nfs/dbraw/zinc/18/98/48/169189848.db2.gz JLLCOSVCJLDMHE-RQJHMYQMSA-N 2 1 144.218 -0.552 10 0 ABAEMP [NH3+]CC[NH2+]C[C@H]1CCCO1 19732665 169190180 /nfs/dbraw/zinc/19/01/80/169190180.db2.gz UZXQTTITYSXQQH-SSDOTTSWSA-N 2 1 144.218 -0.286 10 0 ABAEMP [NH3+]CC[NH2+]CCn1cccn1 39091026 169190496 /nfs/dbraw/zinc/19/04/96/169190496.db2.gz NPZAACUQZSHWCH-UHFFFAOYSA-N 2 1 154.217 -0.569 10 0 ABAEMP [NH3+]CC[NH2+]CCCn1ccnc1 49478629 169190689 /nfs/dbraw/zinc/19/06/89/169190689.db2.gz SGPIWVJLXGSKOT-UHFFFAOYSA-N 2 1 168.244 -0.179 10 0 ABAEMP [NH3+]CCNC1=[NH+]CCC1 72417337 169190936 /nfs/dbraw/zinc/19/09/36/169190936.db2.gz RPOBWCCQYMLYDT-UHFFFAOYSA-N 2 1 127.191 -0.273 10 0 ABAEMP [NH3+]CC[NH2+][C@@H]1CCC[C@H]1O 50523322 169190939 /nfs/dbraw/zinc/19/09/39/169190939.db2.gz JLLCOSVCJLDMHE-RNFRBKRXSA-N 2 1 144.218 -0.552 10 0 ABAEMP [NH3+]CC[C@@H]([NH3+])C(=O)N1CCCCC1 13529515 169193019 /nfs/dbraw/zinc/19/30/19/169193019.db2.gz RKBKYSFKXFKBBM-MRVPVSSYSA-N 2 1 185.271 -0.325 10 0 ABAEMP NC(=O)CC[N@H+]1CCC[C@@H](CC[NH3+])C1 69626466 169193293 /nfs/dbraw/zinc/19/32/93/169193293.db2.gz QGQPHYDXDJDXCZ-VIFPVBQESA-N 2 1 199.298 -0.077 10 0 ABAEMP [NH3+]CC[C@@H]([NH3+])C(=O)N1CCSC1 27558480 169193551 /nfs/dbraw/zinc/19/35/51/169193551.db2.gz APYOOIUFSQLAQV-ZCFIWIBFSA-N 2 1 189.284 -0.805 10 0 ABAEMP [NH3+]CC[C@H]([NH3+])C(=O)N1CCSC1 13529554 169194481 /nfs/dbraw/zinc/19/44/81/169194481.db2.gz APYOOIUFSQLAQV-LURJTMIESA-N 2 1 189.284 -0.805 10 0 ABAEMP [NH3+]CC[C@H]([NH3+])C(=O)N1CCCCC1 13529512 169194634 /nfs/dbraw/zinc/19/46/34/169194634.db2.gz RKBKYSFKXFKBBM-QMMMGPOBSA-N 2 1 185.271 -0.325 10 0 in-vitro ABAEMP NC(=O)CC[N@H+]1CCC[C@H](CC[NH3+])C1 69626463 169195674 /nfs/dbraw/zinc/19/56/74/169195674.db2.gz QGQPHYDXDJDXCZ-SECBINFHSA-N 2 1 199.298 -0.077 10 0 ABAEMP Nc1[nH+]c[nH]c1CC[NH3+] 107109725 169196833 /nfs/dbraw/zinc/19/68/33/169196833.db2.gz OKSBUDMQXJAARL-UHFFFAOYSA-N 2 1 126.163 -0.507 10 0 ABAEMP [NH3+]CCc1cnc2n1CC[NH2+]C2 89211617 169199314 /nfs/dbraw/zinc/19/93/14/169199314.db2.gz HHNCAEJIROXVGY-UHFFFAOYSA-N 2 1 166.228 -0.513 10 0 ABAEMP [NH3+]CCN1C(=O)N=C2CCC[NH2+]C21 106488240 169201203 /nfs/dbraw/zinc/20/12/03/169201203.db2.gz VYSOCDSJAQLGSD-UHFFFAOYSA-N 2 1 182.227 -0.095 10 0 ABAEMP [NH3+]CCn1c[nH+]c2c1CC[C@@H](O)C2 76094022 169201679 /nfs/dbraw/zinc/20/16/79/169201679.db2.gz QSZXNIOMGGNMON-SSDOTTSWSA-N 2 1 181.239 -0.309 10 0 ABAEMP [NH3+]CCn1c[nH+]c2c1CC[C@H](O)C2 76094018 169201986 /nfs/dbraw/zinc/20/19/86/169201986.db2.gz QSZXNIOMGGNMON-ZETCQYMHSA-N 2 1 181.239 -0.309 10 0 ABAEMP [NH3+]C[C@@H]([NH3+])[C@H]1CCOC1 35677020 169202488 /nfs/dbraw/zinc/20/24/88/169202488.db2.gz ITIKSJYHFDENAQ-NTSWFWBYSA-N 2 1 130.191 -0.691 10 0 ABAEMP [NH3+]C[C@@H](O)C[N@@H+]1CCCOCC1 61916913 169202613 /nfs/dbraw/zinc/20/26/13/169202613.db2.gz PYAAJHLTXWBACR-MRVPVSSYSA-N 2 1 174.244 -0.972 10 0 ABAEMP [NH3+]C[C@@H](O)C[N@H+]1CCCOCC1 61916913 169202614 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10 0 ABAEMP CC[C@H]1CN(C2C[NH+](C)C2)CC[NH2+]1 307141582 345835174 /nfs/dbraw/zinc/83/51/74/345835174.db2.gz BTHAXBAZDAIUQK-VIFPVBQESA-N 2 1 183.299 -0.016 10 0 ABAEMP CNC(=[NH2+])[C@H]1C[N@H+]2CCCN1CC2 307234963 345911440 /nfs/dbraw/zinc/91/14/40/345911440.db2.gz MUNCYWSCNMGGFO-MRVPVSSYSA-N 2 1 182.271 -0.427 10 0 ABAEMP C[C@H]1C[N@@H+](C)CC[C@@]1(N)C[NH3+] 307313617 345964381 /nfs/dbraw/zinc/96/43/81/345964381.db2.gz KFTYJCMCWWFWBS-JGVFFNPUSA-N 2 1 157.261 -0.386 10 0 ABAEMP C[C@@H]1C[N@@H+](C)CC[C@@]1(N)C[NH3+] 307313616 345964387 /nfs/dbraw/zinc/96/43/87/345964387.db2.gz KFTYJCMCWWFWBS-HTQZYQBOSA-N 2 1 157.261 -0.386 10 0 ABAEMP CC1(O)C[NH+]([C@@H]2CC[C@@H]([NH3+])C2)C1 307313918 345965039 /nfs/dbraw/zinc/96/50/39/345965039.db2.gz HMFKAFBBMCXMTH-HTQZYQBOSA-N 2 1 170.256 -0.067 10 0 ABAEMP CC1(O)C[NH+]([C@H]2CC[C@H]([NH3+])C2)C1 307313921 345965042 /nfs/dbraw/zinc/96/50/42/345965042.db2.gz HMFKAFBBMCXMTH-YUMQZZPRSA-N 2 1 170.256 -0.067 10 0 ABAEMP CC1(O)C[NH+]([C@H]2CC[C@@H]([NH3+])C2)C1 307313920 345965093 /nfs/dbraw/zinc/96/50/93/345965093.db2.gz HMFKAFBBMCXMTH-SFYZADRCSA-N 2 1 170.256 -0.067 10 0 ABAEMP CC[NH+]1CC(N2CC[C@H]([NH3+])C2=O)C1 307581163 346126671 /nfs/dbraw/zinc/12/66/71/346126671.db2.gz FLMGEIJEHQJLEH-QMMMGPOBSA-N 2 1 183.255 -0.750 10 0 ABAEMP CC[N@H+]1CCN(C2=[NH+]CCN2)C[C@@H]1C 307607552 346143567 /nfs/dbraw/zinc/14/35/67/346143567.db2.gz CKIFJVJFMLMBCZ-VIFPVBQESA-N 2 1 196.298 -0.028 10 0 ABAEMP CN1CC[NH+]=C1N[C@H]1CC[N@H+](C)C1 307680519 346179268 /nfs/dbraw/zinc/17/92/68/346179268.db2.gz ULQPTKYTWHDSOY-QMMMGPOBSA-N 2 1 182.271 -0.419 10 0 ABAEMP C[C@@H](CO)[N@@H+]1C[C@@H](C)[C@@H]([NH3+])C1 307688644 346184600 /nfs/dbraw/zinc/18/46/00/346184600.db2.gz FQHREMSOZUXFEA-CSMHCCOUSA-N 2 1 158.245 -0.354 10 0 ABAEMP CC[N@H+]1CCN2C[C@H]([NH3+])C[C@@H]2C1 405383891 346664964 /nfs/dbraw/zinc/66/49/64/346664964.db2.gz KGSRNEMSKMRTGK-RKDXNWHRSA-N 2 1 169.272 -0.277 10 0 ABAEMP C[C@@H]1OC[C@]([NH3+])(C[NH3+])[C@@H]1C 405629316 346670152 /nfs/dbraw/zinc/67/01/52/346670152.db2.gz VXMDJBYTYTYPEA-DSYKOEDSSA-N 2 1 144.218 -0.303 10 0 ABAEMP C[N@H+]1CC[C@H](n2cc(C[NH3+])nn2)C1 409423798 346681422 /nfs/dbraw/zinc/68/14/22/346681422.db2.gz DCLFZEPPKNMNLC-QMMMGPOBSA-N 2 1 181.243 -0.387 10 0 ABAEMP NCC[N@H+]1CC[C@H]2COC[C@@H]2C1 409424806 346682457 /nfs/dbraw/zinc/68/24/57/346682457.db2.gz DFZIHIUFFFEETK-IUCAKERBSA-N 2 1 170.256 -0.087 10 0 ABAEMP [NH3+]CC[N@@H+]1CC[C@H]2COC[C@@H]2C1 409424806 346682458 /nfs/dbraw/zinc/68/24/58/346682458.db2.gz DFZIHIUFFFEETK-IUCAKERBSA-N 2 1 170.256 -0.087 10 0 ABAEMP [NH3+]CC[N@H+]1CC[C@H]2COC[C@@H]2C1 409424806 346682459 /nfs/dbraw/zinc/68/24/59/346682459.db2.gz DFZIHIUFFFEETK-IUCAKERBSA-N 2 1 170.256 -0.087 10 0 ABAEMP NCC[N@@H+]1CC[C@@H]2COC[C@H]2C1 409424809 346682462 /nfs/dbraw/zinc/68/24/62/346682462.db2.gz DFZIHIUFFFEETK-RKDXNWHRSA-N 2 1 170.256 -0.087 10 0 ABAEMP NCC[N@H+]1CC[C@@H]2COC[C@H]2C1 409424809 346682463 /nfs/dbraw/zinc/68/24/63/346682463.db2.gz DFZIHIUFFFEETK-RKDXNWHRSA-N 2 1 170.256 -0.087 10 0 ABAEMP [NH3+]CC[N@@H+]1CC[C@@H]2COC[C@H]2C1 409424809 346682464 /nfs/dbraw/zinc/68/24/64/346682464.db2.gz DFZIHIUFFFEETK-RKDXNWHRSA-N 2 1 170.256 -0.087 10 0 ABAEMP [NH3+]CC[N@H+]1CC[C@@H]2COC[C@H]2C1 409424809 346682465 /nfs/dbraw/zinc/68/24/65/346682465.db2.gz DFZIHIUFFFEETK-RKDXNWHRSA-N 2 1 170.256 -0.087 10 0 ABAEMP [NH3+]CC[N@H+]1CC[C@H]2COC[C@H]2C1 409424805 346682786 /nfs/dbraw/zinc/68/27/86/346682786.db2.gz DFZIHIUFFFEETK-DTWKUNHWSA-N 2 1 170.256 -0.087 10 0 ABAEMP [NH3+]CCN1CC[NH2+][C@H](c2cnco2)C1 616634782 347135509 /nfs/dbraw/zinc/13/55/09/347135509.db2.gz XZVATTCRULCFTJ-QMMMGPOBSA-N 2 1 196.254 -0.420 10 0 ABAEMP [NH3+]CC[N@@H+]1CCCC[C@@H](O)C1 616630966 347132171 /nfs/dbraw/zinc/13/21/71/347132171.db2.gz WMCGAGPHXNNDCB-MRVPVSSYSA-N 2 1 158.245 -0.208 10 0 ABAEMP C[C@@H]([NH3+])C[N@H+](C)[C@H]1C[C@@H](C(N)=O)C1 629582535 347351807 /nfs/dbraw/zinc/35/18/07/347351807.db2.gz UDRYLWUVKAQIMN-PRJMDXOYSA-N 2 1 185.271 -0.471 10 0 ABAEMP CC[C@H](C(N)=O)[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 631837957 347388881 /nfs/dbraw/zinc/38/88/81/347388881.db2.gz HOBSAENLZAVSEW-HRDYMLBCSA-N 2 1 199.298 -0.223 10 0 ABAEMP C[C@]1([NH3+])CC[N@@H+]([C@@H]2CC[C@H]2O)C1 575538116 352593579 /nfs/dbraw/zinc/59/35/79/352593579.db2.gz PEGXPDHHWZMHJM-HLTSFMKQSA-N 2 1 170.256 -0.067 10 0 ABAEMP C[C@@]12C[NH2+]C[C@@H]1C[N@@H+](C1COC1)C2 575557965 352666328 /nfs/dbraw/zinc/66/63/28/352666328.db2.gz QAQQGFWJAQIKGB-SCZZXKLOSA-N 2 1 182.267 -0.074 10 0 ABAEMP C[C@@H](O)C[N@H+]1C[C@@H]2C[NH2+]C[C@@]2(C)C1 575559754 352673749 /nfs/dbraw/zinc/67/37/49/352673749.db2.gz XQWJNYZFRQMCLD-UTLUCORTSA-N 2 1 184.283 -0.092 10 0 ABAEMP C[C@H](C[NH3+])C[N@@H+](C)CCO 11804685 343025160 /nfs/dbraw/zinc/02/51/60/343025160.db2.gz GISJNBLQJROCNO-SSDOTTSWSA-N 2 1 146.234 -0.495 10 0 ABAEMP CCC12CN3CC[N@@H+](CC(C3)[C@@H]1[NH3+])C2 19361646 343053357 /nfs/dbraw/zinc/05/33/57/343053357.db2.gz URQUBVAOIWXAIE-YVNMAJEFSA-N 2 1 195.310 -0.029 10 0 ABAEMP Cc1[nH+]ccn1C[C@@H](O)C[NH3+] 22171050 343080121 /nfs/dbraw/zinc/08/01/21/343080121.db2.gz CDFLVUGZDSUUGV-ZETCQYMHSA-N 2 1 155.201 -0.489 10 0 ABAEMP Cc1[nH+]ccn1C[C@H](O)C[NH3+] 22171053 343080162 /nfs/dbraw/zinc/08/01/62/343080162.db2.gz CDFLVUGZDSUUGV-SSDOTTSWSA-N 2 1 155.201 -0.489 10 0 ABAEMP C[NH+](C)[C@H](C[NH3+])[C@H]1CCOC1 22219871 343081059 /nfs/dbraw/zinc/08/10/59/343081059.db2.gz LIMRSTMWIUUGNY-JGVFFNPUSA-N 2 1 158.245 -0.088 10 0 ABAEMP C[NH+](C)[C@H](C[NH3+])[C@@H]1CCOC1 22219865 343081187 /nfs/dbraw/zinc/08/11/87/343081187.db2.gz LIMRSTMWIUUGNY-HTQZYQBOSA-N 2 1 158.245 -0.088 10 0 ABAEMP C[NH+](C)[C@@H](C[NH3+])[C@@H]1CCOC1 22219862 343081282 /nfs/dbraw/zinc/08/12/82/343081282.db2.gz LIMRSTMWIUUGNY-SFYZADRCSA-N 2 1 158.245 -0.088 10 0 ABAEMP C[NH+](C)[C@@H](C[NH3+])[C@H]1CCOC1 22219868 343081338 /nfs/dbraw/zinc/08/13/38/343081338.db2.gz LIMRSTMWIUUGNY-YUMQZZPRSA-N 2 1 158.245 -0.088 10 0 ABAEMP C[C@@H]([NH3+])C[N@@H+]1CCC[C@@H](C(N)=O)C1 23068366 343082782 /nfs/dbraw/zinc/08/27/82/343082782.db2.gz OOAKMVJGMWGQKY-HTQZYQBOSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[C@@H]([NH3+])C[N@H+]1CCC[C@@H](C(N)=O)C1 23068366 343082784 /nfs/dbraw/zinc/08/27/84/343082784.db2.gz OOAKMVJGMWGQKY-HTQZYQBOSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[C@H]([NH3+])C[N@@H+]1CCC[C@@H](C(N)=O)C1 23068368 343082868 /nfs/dbraw/zinc/08/28/68/343082868.db2.gz OOAKMVJGMWGQKY-JGVFFNPUSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[C@H]([NH3+])C[N@H+]1CCC[C@@H](C(N)=O)C1 23068368 343082870 /nfs/dbraw/zinc/08/28/70/343082870.db2.gz OOAKMVJGMWGQKY-JGVFFNPUSA-N 2 1 185.271 -0.469 10 0 ABAEMP CC1=[NH+]C[C@H]2C[NH2+]CCN12 25943277 343087263 /nfs/dbraw/zinc/08/72/63/343087263.db2.gz QCYLKZTWUJEZQL-SSDOTTSWSA-N 2 1 139.202 -0.308 10 0 ABAEMP CC1=[NH+]C[C@@H]2C[NH2+]CCN12 25943273 343087327 /nfs/dbraw/zinc/08/73/27/343087327.db2.gz QCYLKZTWUJEZQL-ZETCQYMHSA-N 2 1 139.202 -0.308 10 0 ABAEMP CN1CC[NH+](CCCNC(N)=[NH2+])CC1 27745467 343091143 /nfs/dbraw/zinc/09/11/43/343091143.db2.gz BKTZIZAWQMGVPX-UHFFFAOYSA-N 2 1 199.302 -0.893 10 0 ABAEMP C1C[C@H]2CN(C3C[NH2+]C3)CC[N@H+]2C1 34853116 343125480 /nfs/dbraw/zinc/12/54/80/343125480.db2.gz GWPXGWAHLOMPAB-VIFPVBQESA-N 2 1 181.283 -0.262 10 0 ABAEMP C[C@H](CC[NH3+])[N@@H+](C)CCO 37899258 343179620 /nfs/dbraw/zinc/17/96/20/343179620.db2.gz BCKNVSKPFWDPSX-SSDOTTSWSA-N 2 1 146.234 -0.352 10 0 ABAEMP C[NH+]1CCN([C@@H]2COCC[C@@H]2[NH3+])CC1 36305192 343143710 /nfs/dbraw/zinc/14/37/10/343143710.db2.gz QNBJLGFIRZCVDR-VHSXEESVSA-N 2 1 199.298 -0.650 10 0 ABAEMP C[NH+]1CCN([C@H]2COCC[C@H]2[NH3+])CC1 36305200 343143812 /nfs/dbraw/zinc/14/38/12/343143812.db2.gz QNBJLGFIRZCVDR-ZJUUUORDSA-N 2 1 199.298 -0.650 10 0 ABAEMP C[NH+]1CCN([C@@H]2COCC[C@H]2[NH3+])CC1 36305197 343144093 /nfs/dbraw/zinc/14/40/93/343144093.db2.gz QNBJLGFIRZCVDR-NXEZZACHSA-N 2 1 199.298 -0.650 10 0 ABAEMP C[C@H](C[NH+]1CCN(C)CC1)C(N)=[NH2+] 36677953 343147836 /nfs/dbraw/zinc/14/78/36/343147836.db2.gz LFJNAHGBEPJJKE-MRVPVSSYSA-N 2 1 184.287 -0.194 10 0 ABAEMP C[C@H]([NH3+])C[N@@H+]1CCC[C@H](C(N)=O)C1 36875198 343152411 /nfs/dbraw/zinc/15/24/11/343152411.db2.gz OOAKMVJGMWGQKY-YUMQZZPRSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[C@H]([NH3+])C[N@H+]1CCC[C@H](C(N)=O)C1 36875198 343152412 /nfs/dbraw/zinc/15/24/12/343152412.db2.gz OOAKMVJGMWGQKY-YUMQZZPRSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[C@@H]([NH3+])C[N@@H+]1CCC[C@H](C(N)=O)C1 36875199 343152422 /nfs/dbraw/zinc/15/24/22/343152422.db2.gz OOAKMVJGMWGQKY-SFYZADRCSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[C@@H]([NH3+])C[N@H+]1CCC[C@H](C(N)=O)C1 36875199 343152424 /nfs/dbraw/zinc/15/24/24/343152424.db2.gz OOAKMVJGMWGQKY-SFYZADRCSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[N@H+]1CC[C@H](CN2CC[C@H]([NH3+])C2)C1 37485128 343171278 /nfs/dbraw/zinc/17/12/78/343171278.db2.gz BFKIGSFSQIRIPY-UWVGGRQHSA-N 2 1 183.299 -0.029 10 0 ABAEMP C[N@H+]1CC[C@H](CN2CC[NH2+]CC2)C1 37485142 343171313 /nfs/dbraw/zinc/17/13/13/343171313.db2.gz OXDRSJCDAHMHNO-JTQLQIEISA-N 2 1 183.299 -0.157 10 0 ABAEMP C[N@H+]1CC[C@@H](CN2CC[NH2+]CC2)C1 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215042931 344385357 /nfs/dbraw/zinc/38/53/57/344385357.db2.gz GUBLGJVSPNJTNE-JGVFFNPUSA-N 2 1 158.245 -0.352 10 0 ABAEMP C[C@H]1[C@@H](CO)CC[N@H+]1CC[NH3+] 215042931 344385360 /nfs/dbraw/zinc/38/53/60/344385360.db2.gz GUBLGJVSPNJTNE-JGVFFNPUSA-N 2 1 158.245 -0.352 10 0 ABAEMP C[C@@H]1[C@@H](CO)CC[N@@H+]1CC[NH3+] 215042884 344385526 /nfs/dbraw/zinc/38/55/26/344385526.db2.gz GUBLGJVSPNJTNE-HTQZYQBOSA-N 2 1 158.245 -0.352 10 0 ABAEMP C[C@@H]1[C@@H](CO)CC[N@H+]1CC[NH3+] 215042884 344385527 /nfs/dbraw/zinc/38/55/27/344385527.db2.gz GUBLGJVSPNJTNE-HTQZYQBOSA-N 2 1 158.245 -0.352 10 0 ABAEMP C[NH+]1CCN(N2CC[C@@H]([NH3+])C2)CC1 215162279 344386653 /nfs/dbraw/zinc/38/66/53/344386653.db2.gz MIBBOITXJIRZLV-SECBINFHSA-N 2 1 184.287 -0.818 10 0 ABAEMP C[NH+]1CCN(N2CCC[C@H]([NH3+])C2)CC1 215155506 344386754 /nfs/dbraw/zinc/38/67/54/344386754.db2.gz CWHXKIWCSNJYKP-JTQLQIEISA-N 2 1 198.314 -0.428 10 0 ABAEMP C[NH+]1CCN(N2CCC[C@@H]([NH3+])C2)CC1 215155556 344386876 /nfs/dbraw/zinc/38/68/76/344386876.db2.gz CWHXKIWCSNJYKP-SNVBAGLBSA-N 2 1 198.314 -0.428 10 0 ABAEMP C[NH+]1CCN(N2CC[C@H]([NH3+])C2)CC1 215162233 344386943 /nfs/dbraw/zinc/38/69/43/344386943.db2.gz MIBBOITXJIRZLV-VIFPVBQESA-N 2 1 184.287 -0.818 10 0 ABAEMP C[NH+]1CC(N2CC[C@@H]([NH3+])C2)C1 215763069 344391925 /nfs/dbraw/zinc/39/19/25/344391925.db2.gz VVHIPIMXIQMHTF-SSDOTTSWSA-N 2 1 155.245 -0.667 10 0 ABAEMP C[NH+]1CC(N2CCC[C@H]([NH3+])C2)C1 215763827 344391984 /nfs/dbraw/zinc/39/19/84/344391984.db2.gz DYRUVQJHDKFXLM-QMMMGPOBSA-N 2 1 169.272 -0.277 10 0 ABAEMP C[NH+]1CC(N2CC[C@@H]2C[NH3+])C1 215766580 344392101 /nfs/dbraw/zinc/39/21/01/344392101.db2.gz NAAUGCGEBTTZGZ-SSDOTTSWSA-N 2 1 155.245 -0.667 10 0 ABAEMP C[NH+]1CC(N2CC[C@H]([NH3+])C2)C1 215763025 344392177 /nfs/dbraw/zinc/39/21/77/344392177.db2.gz VVHIPIMXIQMHTF-ZETCQYMHSA-N 2 1 155.245 -0.667 10 0 ABAEMP CN1CC([N@H+]2CC[C@@H](C[NH3+])C2)C1 215774022 344392212 /nfs/dbraw/zinc/39/22/12/344392212.db2.gz GNUYJOXASOGZGG-QMMMGPOBSA-N 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344392729 /nfs/dbraw/zinc/39/27/29/344392729.db2.gz FFSQFYYUJCYHLH-UHFFFAOYSA-N 2 1 183.299 -0.029 10 0 ABAEMP C1=CN(N2CC[NH2+]CC2)CC=[NH+]1 216097428 344394638 /nfs/dbraw/zinc/39/46/38/344394638.db2.gz MZBVIYSLZMURBD-UHFFFAOYSA-N 2 1 166.228 -0.336 10 0 ABAEMP CN1CC[N@@H+](C)C[C@@H]1CC[NH3+] 216079971 344394627 /nfs/dbraw/zinc/39/46/27/344394627.db2.gz VSHQNDFNMGGBGR-QMMMGPOBSA-N 2 1 157.261 -0.419 10 0 ABAEMP C[NH2+]C[C@]1(O)CC[N@@H+](C)C1 221146340 344438717 /nfs/dbraw/zinc/43/87/17/344438717.db2.gz RRNJQVSXUJPKBX-SSDOTTSWSA-N 2 1 144.218 -0.728 10 0 ABAEMP CN([C@H]1CC[NH2+]C1)[C@@H]1CC[N@@H+](C)C1 216262311 344396329 /nfs/dbraw/zinc/39/63/29/344396329.db2.gz HEDVZQCZCJEZGS-VHSXEESVSA-N 2 1 183.299 -0.016 10 0 ABAEMP C[C@H]1CN([C@H](C)C[NH3+])CC[N@H+]1C 216484067 344397676 /nfs/dbraw/zinc/39/76/76/344397676.db2.gz XUYZBTITTQBTMN-BDAKNGLRSA-N 2 1 171.288 -0.031 10 0 ABAEMP C[C@H]1CN([C@H](C)C(N)=[NH2+])CC[N@H+]1C 216564707 344398165 /nfs/dbraw/zinc/39/81/65/344398165.db2.gz AWNBQOXCBMCCQP-JGVFFNPUSA-N 2 1 184.287 -0.053 10 0 ABAEMP C[C@H]1CN(C(=O)[C@H](C)C[NH3+])CC[N@@H+]1C 216571079 344398207 /nfs/dbraw/zinc/39/82/07/344398207.db2.gz YTEPFRSXQPOULP-BDAKNGLRSA-N 2 1 199.298 -0.256 10 0 ABAEMP C[C@H]1CN(C(=O)[C@H](C)C[NH3+])CC[N@H+]1C 216571079 344398209 /nfs/dbraw/zinc/39/82/09/344398209.db2.gz YTEPFRSXQPOULP-BDAKNGLRSA-N 2 1 199.298 -0.256 10 0 ABAEMP C[NH2+][C@@H](C)C(=O)N1CC[N@H+](C)[C@@H](C)C1 216646200 344398800 /nfs/dbraw/zinc/39/88/00/344398800.db2.gz HTMXVMSBUMYXMJ-IUCAKERBSA-N 2 1 199.298 -0.243 10 0 ABAEMP C[NH2+][C@@H](C)C(=O)N1CC[N@@H+](C)[C@@H](C)C1 216646200 344398802 /nfs/dbraw/zinc/39/88/02/344398802.db2.gz HTMXVMSBUMYXMJ-IUCAKERBSA-N 2 1 199.298 -0.243 10 0 ABAEMP C[C@H]([NH3+])CC(=O)N1CC[N@H+](C)[C@@H](C)C1 216645389 344398816 /nfs/dbraw/zinc/39/88/16/344398816.db2.gz SBQNCSAFHBPAPS-IUCAKERBSA-N 2 1 199.298 -0.114 10 0 ABAEMP C[C@H]([NH3+])CC(=O)N1CC[N@@H+](C)[C@@H](C)C1 216645389 344398817 /nfs/dbraw/zinc/39/88/17/344398817.db2.gz SBQNCSAFHBPAPS-IUCAKERBSA-N 2 1 199.298 -0.114 10 0 ABAEMP C[C@@H]1C[N@@H+](C[C@@H](O)C[NH3+])CCCO1 217524053 344402259 /nfs/dbraw/zinc/40/22/59/344402259.db2.gz OKXLXLGEYVDENO-BDAKNGLRSA-N 2 1 188.271 -0.583 10 0 ABAEMP C[C@H]1C[N@@H+](C[C@@H](O)C[NH3+])CCCO1 217524149 344402417 /nfs/dbraw/zinc/40/24/17/344402417.db2.gz OKXLXLGEYVDENO-IUCAKERBSA-N 2 1 188.271 -0.583 10 0 ABAEMP CNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](C[NH3+])C1 217557256 344403452 /nfs/dbraw/zinc/40/34/52/344403452.db2.gz TWLOWSIBPVQPND-BDAKNGLRSA-N 2 1 199.298 -0.208 10 0 ABAEMP CNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](C[NH3+])C1 217557256 344403453 /nfs/dbraw/zinc/40/34/53/344403453.db2.gz TWLOWSIBPVQPND-BDAKNGLRSA-N 2 1 199.298 -0.208 10 0 ABAEMP CNC(=O)[C@H](C)[N@@H+]1CCC[C@@H](C[NH3+])C1 217557346 344403499 /nfs/dbraw/zinc/40/34/99/344403499.db2.gz TWLOWSIBPVQPND-IUCAKERBSA-N 2 1 199.298 -0.208 10 0 ABAEMP CNC(=O)[C@H](C)[N@H+]1CCC[C@@H](C[NH3+])C1 217557346 344403500 /nfs/dbraw/zinc/40/35/00/344403500.db2.gz TWLOWSIBPVQPND-IUCAKERBSA-N 2 1 199.298 -0.208 10 0 ABAEMP [NH3+]C/C=C\C[N@@H+]1CCCNC(=O)C1 217620618 344403963 /nfs/dbraw/zinc/40/39/63/344403963.db2.gz KIDWIEPJAKVOER-UPHRSURJSA-N 2 1 183.255 -0.677 10 0 ABAEMP [NH3+]C/C=C\C[N@H+]1CCCNC(=O)C1 217620618 344403965 /nfs/dbraw/zinc/40/39/65/344403965.db2.gz KIDWIEPJAKVOER-UPHRSURJSA-N 2 1 183.255 -0.677 10 0 ABAEMP C[N@H+]1CC[C@@H](N2CC[C@@H]([NH3+])C2)C1 217764285 344405790 /nfs/dbraw/zinc/40/57/90/344405790.db2.gz QUWFRLZWKGYLQD-RKDXNWHRSA-N 2 1 169.272 -0.277 10 0 ABAEMP C[N@H+]1CC[C@H](N2CC[C@@H]([NH3+])C2)C1 217764355 344405799 /nfs/dbraw/zinc/40/57/99/344405799.db2.gz QUWFRLZWKGYLQD-BDAKNGLRSA-N 2 1 169.272 -0.277 10 0 ABAEMP CCC[N@@H+]1CC[NH2+]C[C@H](O)C1 218668878 344414688 /nfs/dbraw/zinc/41/46/88/344414688.db2.gz XNBWFJLDHCMGMV-QMMMGPOBSA-N 2 1 158.245 -0.338 10 0 ABAEMP CCC[N@H+]1CC[NH2+]C[C@H](O)C1 218668878 344414689 /nfs/dbraw/zinc/41/46/89/344414689.db2.gz XNBWFJLDHCMGMV-QMMMGPOBSA-N 2 1 158.245 -0.338 10 0 ABAEMP 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10 0 ABAEMP C[C@H]1C[N@@H+](CCCO)C[C@@H]1[NH3+] 235594188 344758380 /nfs/dbraw/zinc/75/83/80/344758380.db2.gz WWBMNEQJYZCOHL-YUMQZZPRSA-N 2 1 158.245 -0.352 10 0 ABAEMP C[C@H]1C[N@@H+](C)CCCN1C1C[NH2+]C1 235608299 344759185 /nfs/dbraw/zinc/75/91/85/344759185.db2.gz QSSDHDGEJHEFQG-VIFPVBQESA-N 2 1 183.299 -0.016 10 0 ABAEMP C[C@H]1C[N@@H+](C)CCCN1C(N)=[NH2+] 235607268 344759275 /nfs/dbraw/zinc/75/92/75/344759275.db2.gz STFRYGGUJOYXPF-ZETCQYMHSA-N 2 1 170.260 -0.094 10 0 ABAEMP C[C@H]1C[N@@H+](C)CCCN1CC(N)=[NH2+] 235613818 344759752 /nfs/dbraw/zinc/75/97/52/344759752.db2.gz TUCBJFIKHZYECU-QMMMGPOBSA-N 2 1 184.287 -0.052 10 0 ABAEMP C[C@H]1C[N@@H+](C)CCCN1CC[NH3+] 235622362 344760304 /nfs/dbraw/zinc/76/03/04/344760304.db2.gz RWROBCZJPHXLHC-VIFPVBQESA-N 2 1 171.288 -0.029 10 0 ABAEMP C[C@H]1C[N@H+](C)CCN1[C@@H](C)C(N)=[NH2+] 235633457 344760469 /nfs/dbraw/zinc/76/04/69/344760469.db2.gz KICQHOILHHOVJE-YUMQZZPRSA-N 2 1 184.287 -0.053 10 0 ABAEMP C[C@H]1C[N@H+](C)CCN1[C@H](C)C(N)=[NH2+] 235650055 344761587 /nfs/dbraw/zinc/76/15/87/344761587.db2.gz KICQHOILHHOVJE-JGVFFNPUSA-N 2 1 184.287 -0.053 10 0 ABAEMP C[C@]1(O)CC[N@@H+](CCC[NH3+])C1 235714163 344764294 /nfs/dbraw/zinc/76/42/94/344764294.db2.gz UYDYAGJPAVEUEH-QMMMGPOBSA-N 2 1 158.245 -0.208 10 0 ABAEMP C[C@]1(O)CC[N@H+](C2CC([NH3+])C2)C1 235748453 344765074 /nfs/dbraw/zinc/76/50/74/344765074.db2.gz KDQKRCLKWREPNY-HACHORDNSA-N 2 1 170.256 -0.067 10 0 ABAEMP C[C@@H](CO)[N@H+]1CCC[C@@H]1C[NH3+] 238373534 344804097 /nfs/dbraw/zinc/80/40/97/344804097.db2.gz AXVUFAITQYJZDR-JGVFFNPUSA-N 2 1 158.245 -0.210 10 0 ABAEMP [NH3+]C[C@@H]1CN(c2[nH]cc[nH+]2)CCO1 236248025 344778160 /nfs/dbraw/zinc/77/81/60/344778160.db2.gz WJWJMILFPOXYFV-SSDOTTSWSA-N 2 1 182.227 -0.426 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+](C[C@H]2CCC[NH2+]2)C1 236274761 344779321 /nfs/dbraw/zinc/77/93/21/344779321.db2.gz DVFHKSLTUWRJQY-RKDXNWHRSA-N 2 1 197.282 -0.454 10 0 ABAEMP NC(=O)[C@@H]1CC[N@@H+](C[C@H]2CCC[NH2+]2)C1 236274761 344779322 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/nfs/dbraw/zinc/78/09/31/344780931.db2.gz KZTULFOCDDPOTQ-LURJTMIESA-N 2 1 152.201 -0.053 10 0 ABAEMP O=C1CC[C@@H]([NH2+]C[C@@H]2CCC[NH2+]2)CN1 236409791 344784778 /nfs/dbraw/zinc/78/47/78/344784778.db2.gz HDEUBIWVCBWTSZ-DTWKUNHWSA-N 2 1 197.282 -0.393 10 0 ABAEMP O=C1CC[C@@H]([NH2+]C[C@H]2CCC[NH2+]2)CN1 236409827 344784875 /nfs/dbraw/zinc/78/48/75/344784875.db2.gz HDEUBIWVCBWTSZ-RKDXNWHRSA-N 2 1 197.282 -0.393 10 0 ABAEMP O=C1CC[C@H]([NH2+]C[C@@H]2CCC[NH2+]2)CN1 236412929 344785215 /nfs/dbraw/zinc/78/52/15/344785215.db2.gz HDEUBIWVCBWTSZ-IUCAKERBSA-N 2 1 197.282 -0.393 10 0 ABAEMP O=C1CC[C@H]([NH2+]C[C@H]2CCC[NH2+]2)CN1 236412986 344785343 /nfs/dbraw/zinc/78/53/43/344785343.db2.gz HDEUBIWVCBWTSZ-BDAKNGLRSA-N 2 1 197.282 -0.393 10 0 ABAEMP OC1CC([NH2+]C[C@@H]2CCC[NH2+]2)C1 236482502 344786567 /nfs/dbraw/zinc/78/65/67/344786567.db2.gz WOZMQBNFWVBLDT-UEJVZZJDSA-N 2 1 170.256 -0.149 10 0 ABAEMP OCC1([N@@H+]2CCC[NH2+]CC2)CC1 236473012 344786583 /nfs/dbraw/zinc/78/65/83/344786583.db2.gz 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ABAEMP C[C@H](CO)[N@@H+]1CCC[C@@H]1C[NH3+] 238433125 344806413 /nfs/dbraw/zinc/80/64/13/344806413.db2.gz AXVUFAITQYJZDR-HTQZYQBOSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[C@H](CO)[N@H+]1CCC[C@@H]1C[NH3+] 238433125 344806416 /nfs/dbraw/zinc/80/64/16/344806416.db2.gz AXVUFAITQYJZDR-HTQZYQBOSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[C@H](CO)[N@H+]1CC[C@@H](C[NH3+])C1 238433225 344806450 /nfs/dbraw/zinc/80/64/50/344806450.db2.gz UHWUYDRKMQOAKC-SFYZADRCSA-N 2 1 158.245 -0.352 10 0 ABAEMP NC(=O)NCC[NH+]1CCC([NH3+])CC1 238548929 344812568 /nfs/dbraw/zinc/81/25/68/344812568.db2.gz XLBIKLYJPSWEAE-UHFFFAOYSA-N 2 1 186.259 -0.922 10 0 ABAEMP [NH3+]CC[C@@H]1C[N@@H+](CCO)CCO1 238552961 344812676 /nfs/dbraw/zinc/81/26/76/344812676.db2.gz DACDAWRZYPTEBJ-MRVPVSSYSA-N 2 1 174.244 -0.972 10 0 ABAEMP [NH3+]CC[C@H]1C[N@@H+](CCO)CCO1 238561554 344813078 /nfs/dbraw/zinc/81/30/78/344813078.db2.gz DACDAWRZYPTEBJ-QMMMGPOBSA-N 2 1 174.244 -0.972 10 0 ABAEMP CC[N@@H+](C)C[C@@H]1COC[C@H]1[NH3+] 249899277 344827774 /nfs/dbraw/zinc/82/77/74/344827774.db2.gz FYVUPKZIVDIAGL-HTQZYQBOSA-N 2 1 158.245 -0.088 10 0 ABAEMP C[NH2+]CCN1CC[N@H+]2CCC[C@H]2C1 249857182 344827986 /nfs/dbraw/zinc/82/79/86/344827986.db2.gz SOIUDZLHKIEUKP-JTQLQIEISA-N 2 1 183.299 -0.014 10 0 ABAEMP CC[N@@H+](C)C[C@H]1COC[C@H]1[NH3+] 249899280 344828703 /nfs/dbraw/zinc/82/87/03/344828703.db2.gz FYVUPKZIVDIAGL-JGVFFNPUSA-N 2 1 158.245 -0.088 10 0 ABAEMP C[N@H+](CCO)[C@H]1CCC[C@H]1[NH3+] 249964482 344828841 /nfs/dbraw/zinc/82/88/41/344828841.db2.gz FKASIVQJYOWOKV-SFYZADRCSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[N@@H+](CCO)[C@H]1CCC[C@H]1[NH3+] 249964482 344828843 /nfs/dbraw/zinc/82/88/43/344828843.db2.gz FKASIVQJYOWOKV-SFYZADRCSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[N@H+](CCO)[C@@H]1CCC[C@H]1[NH3+] 249964479 344828918 /nfs/dbraw/zinc/82/89/18/344828918.db2.gz FKASIVQJYOWOKV-HTQZYQBOSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[N@@H+](CCO)[C@@H]1CCC[C@H]1[NH3+] 249964479 344828919 /nfs/dbraw/zinc/82/89/19/344828919.db2.gz FKASIVQJYOWOKV-HTQZYQBOSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[N@H+](CC[NH3+])[C@@H]1CCC[C@H]1O 250005580 344829570 /nfs/dbraw/zinc/82/95/70/344829570.db2.gz SWWLUSNUWHKCTO-HTQZYQBOSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[N@@H+](CC[NH3+])[C@@H]1CCC[C@H]1O 250005580 344829573 /nfs/dbraw/zinc/82/95/73/344829573.db2.gz SWWLUSNUWHKCTO-HTQZYQBOSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[N@H+](CC[NH3+])[C@H]1CCC[C@H]1O 250005585 344829604 /nfs/dbraw/zinc/82/96/04/344829604.db2.gz SWWLUSNUWHKCTO-JGVFFNPUSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[N@@H+](CC[NH3+])[C@H]1CCC[C@H]1O 250005585 344829605 /nfs/dbraw/zinc/82/96/05/344829605.db2.gz SWWLUSNUWHKCTO-JGVFFNPUSA-N 2 1 158.245 -0.210 10 0 ABAEMP CN1CC[N@H+](C)C[C@@H]1[C@H]([NH3+])C1CC1 250367949 344832615 /nfs/dbraw/zinc/83/26/15/344832615.db2.gz HASDDAJZKACHSC-NXEZZACHSA-N 2 1 183.299 -0.031 10 0 ABAEMP CN1CC[N@@H+](C)C[C@@H]1[C@H]([NH3+])C1CC1 250367949 344832617 /nfs/dbraw/zinc/83/26/17/344832617.db2.gz HASDDAJZKACHSC-NXEZZACHSA-N 2 1 183.299 -0.031 10 0 ABAEMP CC[N@H+]1CCN(CC[NH3+])C[C@H]1C 250374586 344832782 /nfs/dbraw/zinc/83/27/82/344832782.db2.gz WEEFCTFVMDWEJC-SECBINFHSA-N 2 1 171.288 -0.029 10 0 ABAEMP C[N@H+]1CC[C@H](N[C@H]2CC[NH2+]C2)C1 250567182 344836495 /nfs/dbraw/zinc/83/64/95/344836495.db2.gz DJVIUWSVMQKABU-IUCAKERBSA-N 2 1 169.272 -0.358 10 0 ABAEMP C[N@H+]1CC[C@@H](N[C@H]2CC[NH2+]C2)C1 250567180 344836536 /nfs/dbraw/zinc/83/65/36/344836536.db2.gz DJVIUWSVMQKABU-DTWKUNHWSA-N 2 1 169.272 -0.358 10 0 ABAEMP C[N@H+]1CC[C@H](CN[C@H]2CC[NH2+]C2)C1 250607664 344837051 /nfs/dbraw/zinc/83/70/51/344837051.db2.gz LTAOLCNXOWDSRC-ZJUUUORDSA-N 2 1 183.299 -0.110 10 0 ABAEMP C[N@H+]1CCC[C@H]1C[C@@H]([NH3+])CO 250583958 344837099 /nfs/dbraw/zinc/83/70/99/344837099.db2.gz GILSBTGIDGZFBJ-SFYZADRCSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[N@H+]1CC[C@@H](CN[C@H]2CC[NH2+]C2)C1 250607662 344837197 /nfs/dbraw/zinc/83/71/97/344837197.db2.gz LTAOLCNXOWDSRC-UWVGGRQHSA-N 2 1 183.299 -0.110 10 0 ABAEMP C[N@H+]1CCC[C@@H]1C[C@@H]([NH3+])CO 250583956 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DFZIHIUFFFEETK-BDAKNGLRSA-N 2 1 170.256 -0.087 10 0 ABAEMP NCC[N@H+]1CC[C@@H]2COC[C@@H]2C1 409424802 346682627 /nfs/dbraw/zinc/68/26/27/346682627.db2.gz DFZIHIUFFFEETK-BDAKNGLRSA-N 2 1 170.256 -0.087 10 0 ABAEMP [NH3+]CC[N@@H+]1CC[C@@H]2COC[C@@H]2C1 409424802 346682631 /nfs/dbraw/zinc/68/26/31/346682631.db2.gz DFZIHIUFFFEETK-BDAKNGLRSA-N 2 1 170.256 -0.087 10 0 ABAEMP [NH3+]CC[N@H+]1CC[C@@H]2COC[C@@H]2C1 409424802 346682634 /nfs/dbraw/zinc/68/26/34/346682634.db2.gz DFZIHIUFFFEETK-BDAKNGLRSA-N 2 1 170.256 -0.087 10 0 ABAEMP NCC[N@@H+]1CC[C@H]2COC[C@H]2C1 409424805 346682774 /nfs/dbraw/zinc/68/27/74/346682774.db2.gz DFZIHIUFFFEETK-DTWKUNHWSA-N 2 1 170.256 -0.087 10 0 ABAEMP NCC[N@H+]1CC[C@H]2COC[C@H]2C1 409424805 346682778 /nfs/dbraw/zinc/68/27/78/346682778.db2.gz DFZIHIUFFFEETK-DTWKUNHWSA-N 2 1 170.256 -0.087 10 0 ABAEMP [NH3+]CC[N@@H+]1CC[C@H]2COC[C@H]2C1 409424805 346682783 /nfs/dbraw/zinc/68/27/83/346682783.db2.gz DFZIHIUFFFEETK-DTWKUNHWSA-N 2 1 170.256 -0.087 10 0 ABAEMP C[C@@H]1C[N@H+](CC[NH3+])C[C@H]1CO 409425873 346684085 /nfs/dbraw/zinc/68/40/85/346684085.db2.gz HEBNYGBKBOQAQS-SFYZADRCSA-N 2 1 158.245 -0.495 10 0 ABAEMP C[C@@H]1C[N@@H+](CC[NH3+])C[C@H]1CO 409425873 346684089 /nfs/dbraw/zinc/68/40/89/346684089.db2.gz HEBNYGBKBOQAQS-SFYZADRCSA-N 2 1 158.245 -0.495 10 0 ABAEMP C[C@H]1C[N@H+](CC[NH3+])C[C@H]1CO 409425874 346684220 /nfs/dbraw/zinc/68/42/20/346684220.db2.gz HEBNYGBKBOQAQS-YUMQZZPRSA-N 2 1 158.245 -0.495 10 0 ABAEMP C[C@H]1C[N@@H+](CC[NH3+])C[C@H]1CO 409425874 346684226 /nfs/dbraw/zinc/68/42/26/346684226.db2.gz HEBNYGBKBOQAQS-YUMQZZPRSA-N 2 1 158.245 -0.495 10 0 ABAEMP C[C@@H]1C[N@H+](CC[NH3+])C[C@@H]1CO 409425868 346684389 /nfs/dbraw/zinc/68/43/89/346684389.db2.gz HEBNYGBKBOQAQS-HTQZYQBOSA-N 2 1 158.245 -0.495 10 0 ABAEMP C[C@@H]1C[N@@H+](CC[NH3+])C[C@@H]1CO 409425868 346684392 /nfs/dbraw/zinc/68/43/92/346684392.db2.gz HEBNYGBKBOQAQS-HTQZYQBOSA-N 2 1 158.245 -0.495 10 0 ABAEMP C[C@H]1C[N@H+](CC[NH3+])C[C@@H]1CO 409425871 346684416 /nfs/dbraw/zinc/68/44/16/346684416.db2.gz HEBNYGBKBOQAQS-JGVFFNPUSA-N 2 1 158.245 -0.495 10 0 ABAEMP C[C@H]1C[N@@H+](CC[NH3+])C[C@@H]1CO 409425871 346684421 /nfs/dbraw/zinc/68/44/21/346684421.db2.gz HEBNYGBKBOQAQS-JGVFFNPUSA-N 2 1 158.245 -0.495 10 0 ABAEMP C[N@H+]1CC[C@H](Cn2cc(C[NH3+])nn2)C1 409426758 346684743 /nfs/dbraw/zinc/68/47/43/346684743.db2.gz SABRZIQSADXDSY-QMMMGPOBSA-N 2 1 195.270 -0.312 10 0 ABAEMP C[N@H+]1CC[C@@H](Cn2cc(C[NH3+])nn2)C1 409426755 346684912 /nfs/dbraw/zinc/68/49/12/346684912.db2.gz SABRZIQSADXDSY-MRVPVSSYSA-N 2 1 195.270 -0.312 10 0 ABAEMP OCC1C[NH+](C2CC[NH2+]CC2)C1 409426811 346684956 /nfs/dbraw/zinc/68/49/56/346684956.db2.gz ISBHMYTYPJUOSX-UHFFFAOYSA-N 2 1 170.256 -0.338 10 0 ABAEMP OCC[N@H+]1C[C@@H](O)[C@H](n2ccnc2)C1 409427401 346685574 /nfs/dbraw/zinc/68/55/74/346685574.db2.gz FCCWEPVOBYVWFS-RKDXNWHRSA-N 2 1 197.238 -0.907 10 0 ABAEMP OCC[N@@H+]1C[C@H](n2ccnc2)[C@H](O)C1 409427399 346685594 /nfs/dbraw/zinc/68/55/94/346685594.db2.gz FCCWEPVOBYVWFS-DTWKUNHWSA-N 2 1 197.238 -0.907 10 0 ABAEMP OCC[N@H+]1C[C@H](O)[C@H](n2ccnc2)C1 409427395 346685613 /nfs/dbraw/zinc/68/56/13/346685613.db2.gz FCCWEPVOBYVWFS-BDAKNGLRSA-N 2 1 197.238 -0.907 10 0 ABAEMP OCC[N@H+]1C[C@H](O)[C@@H](n2ccnc2)C1 409427400 346685679 /nfs/dbraw/zinc/68/56/79/346685679.db2.gz FCCWEPVOBYVWFS-IUCAKERBSA-N 2 1 197.238 -0.907 10 0 ABAEMP CC1(C)C[N@H+](CC[NH3+])C[C@@H]1CO 409428112 346687192 /nfs/dbraw/zinc/68/71/92/346687192.db2.gz FWZXBTSVPSCBIA-MRVPVSSYSA-N 2 1 172.272 -0.105 10 0 ABAEMP CC1(C)C[N@@H+](CC[NH3+])C[C@@H]1CO 409428112 346687194 /nfs/dbraw/zinc/68/71/94/346687194.db2.gz FWZXBTSVPSCBIA-MRVPVSSYSA-N 2 1 172.272 -0.105 10 0 ABAEMP CC1(C)C[N@H+](CC[NH3+])C[C@H]1CO 409428113 346687401 /nfs/dbraw/zinc/68/74/01/346687401.db2.gz FWZXBTSVPSCBIA-QMMMGPOBSA-N 2 1 172.272 -0.105 10 0 ABAEMP CC1(C)C[N@@H+](CC[NH3+])C[C@H]1CO 409428113 346687403 /nfs/dbraw/zinc/68/74/03/346687403.db2.gz FWZXBTSVPSCBIA-QMMMGPOBSA-N 2 1 172.272 -0.105 10 0 ABAEMP CCNc1nc(NCC[NH3+])cc[nH+]1 409428605 346688138 /nfs/dbraw/zinc/68/81/38/346688138.db2.gz NMIMCLBUTUPCQU-UHFFFAOYSA-N 2 1 181.243 -0.877 10 0 ABAEMP [NH3+]CC[NH+]1C[C@H]2COC[C@@H]2C1 409429028 346688591 /nfs/dbraw/zinc/68/85/91/346688591.db2.gz NOGSVWIFGDCGRQ-YUMQZZPRSA-N 2 1 156.229 -0.477 10 0 ABAEMP [NH3+]CC[NH+]1C[C@@H]2COC[C@H]2C1 409429024 346688851 /nfs/dbraw/zinc/68/88/51/346688851.db2.gz NOGSVWIFGDCGRQ-HTQZYQBOSA-N 2 1 156.229 -0.477 10 0 ABAEMP [NH3+]CCC[N@H+]1C[C@@H]2C[C@H](C1)C2O 409431118 346691722 /nfs/dbraw/zinc/69/17/22/346691722.db2.gz SAFACCZSYMKDML-JVHMLUBASA-N 2 1 170.256 -0.352 10 0 ABAEMP CCO[C@H]1C[N@@H+](CCC[NH3+])C[C@@H]1O 409435994 346698875 /nfs/dbraw/zinc/69/88/75/346698875.db2.gz XPWUATORHDOKGB-IUCAKERBSA-N 2 1 188.271 -0.583 10 0 ABAEMP CCO[C@@H]1C[N@@H+](CCC[NH3+])C[C@H]1O 409435995 346698923 /nfs/dbraw/zinc/69/89/23/346698923.db2.gz XPWUATORHDOKGB-RKDXNWHRSA-N 2 1 188.271 -0.583 10 0 ABAEMP CCO[C@H]1C[N@@H+](CCC[NH3+])C[C@H]1O 409435992 346699364 /nfs/dbraw/zinc/69/93/64/346699364.db2.gz XPWUATORHDOKGB-BDAKNGLRSA-N 2 1 188.271 -0.583 10 0 ABAEMP CCO[C@@H]1C[N@@H+](CCC[NH3+])C[C@@H]1O 409435993 346699485 /nfs/dbraw/zinc/69/94/85/346699485.db2.gz XPWUATORHDOKGB-DTWKUNHWSA-N 2 1 188.271 -0.583 10 0 ABAEMP C1C[N@H+]2C[C@@H]3C[NH2+]C[C@@H]3[C@@H]2CO1 409441842 346706705 /nfs/dbraw/zinc/70/67/05/346706705.db2.gz RQJDIWPDRXTFBO-CIUDSAMLSA-N 2 1 168.240 -0.464 10 0 ABAEMP C1C[N@@H+]2C[C@@H]3C[NH2+]C[C@@H]3[C@@H]2CO1 409441842 346706709 /nfs/dbraw/zinc/70/67/09/346706709.db2.gz RQJDIWPDRXTFBO-CIUDSAMLSA-N 2 1 168.240 -0.464 10 0 ABAEMP C1C[N@H+]2C[C@@H]3C[NH2+]C[C@H]3[C@H]2CO1 409441843 346706720 /nfs/dbraw/zinc/70/67/20/346706720.db2.gz RQJDIWPDRXTFBO-DJLDLDEBSA-N 2 1 168.240 -0.464 10 0 ABAEMP C1C[N@@H+]2C[C@@H]3C[NH2+]C[C@H]3[C@H]2CO1 409441843 346706721 /nfs/dbraw/zinc/70/67/21/346706721.db2.gz RQJDIWPDRXTFBO-DJLDLDEBSA-N 2 1 168.240 -0.464 10 0 ABAEMP C1C[N@H+]2C[C@@H]3C[NH2+]C[C@H]3[C@@H]2CO1 409441845 346706739 /nfs/dbraw/zinc/70/67/39/346706739.db2.gz RQJDIWPDRXTFBO-YIZRAAEISA-N 2 1 168.240 -0.464 10 0 ABAEMP C1C[N@@H+]2C[C@@H]3C[NH2+]C[C@H]3[C@@H]2CO1 409441845 346706740 /nfs/dbraw/zinc/70/67/40/346706740.db2.gz RQJDIWPDRXTFBO-YIZRAAEISA-N 2 1 168.240 -0.464 10 0 ABAEMP C1C[N@H+]2C[C@@H]3C[NH2+]C[C@@H]3[C@H]2CO1 409441844 346706812 /nfs/dbraw/zinc/70/68/12/346706812.db2.gz RQJDIWPDRXTFBO-XHNCKOQMSA-N 2 1 168.240 -0.464 10 0 ABAEMP C1C[N@@H+]2C[C@@H]3C[NH2+]C[C@@H]3[C@H]2CO1 409441844 346706813 /nfs/dbraw/zinc/70/68/13/346706813.db2.gz RQJDIWPDRXTFBO-XHNCKOQMSA-N 2 1 168.240 -0.464 10 0 ABAEMP C1OCC1[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 575166172 346714761 /nfs/dbraw/zinc/71/47/61/346714761.db2.gz DVABRBXLGNBGLB-HTQZYQBOSA-N 2 1 168.240 -0.464 10 0 ABAEMP C1OCC1[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 575166173 346714817 /nfs/dbraw/zinc/71/48/17/346714817.db2.gz DVABRBXLGNBGLB-OCAPTIKFSA-N 2 1 168.240 -0.464 10 0 ABAEMP C1OCC1[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 575166173 346714818 /nfs/dbraw/zinc/71/48/18/346714818.db2.gz DVABRBXLGNBGLB-OCAPTIKFSA-N 2 1 168.240 -0.464 10 0 ABAEMP C[C@@H]1[C@@H]2C[NH2+]C[C@H]2C[N@H+]1C1COC1 575166217 346715337 /nfs/dbraw/zinc/71/53/37/346715337.db2.gz PSMXATBINFTQRU-WEDXCCLWSA-N 2 1 182.267 -0.075 10 0 ABAEMP C1OCC1[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 575166174 346715373 /nfs/dbraw/zinc/71/53/73/346715373.db2.gz DVABRBXLGNBGLB-YUMQZZPRSA-N 2 1 168.240 -0.464 10 0 ABAEMP C[C@@H]1[C@H]2C[NH2+]C[C@H]2C[N@H+]1C1COC1 575166214 346715497 /nfs/dbraw/zinc/71/54/97/346715497.db2.gz PSMXATBINFTQRU-KHQFGBGNSA-N 2 1 182.267 -0.075 10 0 ABAEMP C[C@@H]1[C@@H]2C[NH2+]C[C@@H]2C[N@H+]1C1COC1 575166215 346715543 /nfs/dbraw/zinc/71/55/43/346715543.db2.gz PSMXATBINFTQRU-MRTMQBJTSA-N 2 1 182.267 -0.075 10 0 ABAEMP C[C@@H]1[C@H]2C[NH2+]C[C@@H]2C[N@H+]1C1COC1 575166216 346715568 /nfs/dbraw/zinc/71/55/68/346715568.db2.gz PSMXATBINFTQRU-NQMVMOMDSA-N 2 1 182.267 -0.075 10 0 ABAEMP [NH3+]C[C@@H]1C[C@H](F)C[NH2+]1 584629133 346733772 /nfs/dbraw/zinc/73/37/72/346733772.db2.gz FVXZURWJXFRXTF-WHFBIAKZSA-N 2 1 118.155 -0.355 10 0 ABAEMP C[NH+](C)CC(=O)N[C@H]1CCC[N@H+](C)C1 589690674 346771545 /nfs/dbraw/zinc/77/15/45/346771545.db2.gz QLPNRFJMFDJBOD-VIFPVBQESA-N 2 1 199.298 -0.242 10 0 ABAEMP C[NH+](C)CC(=O)N[C@H]1CCC[N@@H+](C)C1 589690674 346771546 /nfs/dbraw/zinc/77/15/46/346771546.db2.gz QLPNRFJMFDJBOD-VIFPVBQESA-N 2 1 199.298 -0.242 10 0 ABAEMP C[NH+](C)CC(=O)N[C@@H]1CCC[N@H+](C)C1 589690673 346771690 /nfs/dbraw/zinc/77/16/90/346771690.db2.gz QLPNRFJMFDJBOD-SECBINFHSA-N 2 1 199.298 -0.242 10 0 ABAEMP C[NH+](C)CC(=O)N[C@@H]1CCC[N@@H+](C)C1 589690673 346771693 /nfs/dbraw/zinc/77/16/93/346771693.db2.gz QLPNRFJMFDJBOD-SECBINFHSA-N 2 1 199.298 -0.242 10 0 ABAEMP C[N@H+]1CCO[C@@H](C[NH3+])CC1 616595731 347108313 /nfs/dbraw/zinc/10/83/13/347108313.db2.gz YNUQGCVVHILSRB-SSDOTTSWSA-N 2 1 144.218 -0.334 10 0 ABAEMP [NH3+]CC[C@@H]1COCC[N@@H+](CCO)C1 616596751 347108669 /nfs/dbraw/zinc/10/86/69/347108669.db2.gz AXNAWAHDSYEHNF-VIFPVBQESA-N 2 1 188.271 -0.724 10 0 ABAEMP NC(=O)[C@@H]1CCC[N@H+](CC[NH3+])CC1 616602486 347108962 /nfs/dbraw/zinc/10/89/62/347108962.db2.gz YFFAJAIAOOIEIG-MRVPVSSYSA-N 2 1 185.271 -0.468 10 0 ABAEMP NC(=O)[C@@H]1CCC[N@@H+](CC[NH3+])CC1 616602486 347108963 /nfs/dbraw/zinc/10/89/63/347108963.db2.gz YFFAJAIAOOIEIG-MRVPVSSYSA-N 2 1 185.271 -0.468 10 0 ABAEMP [NH3+]CC[N@@H+]1CCCC[C@H](O)C1 616605254 347110136 /nfs/dbraw/zinc/11/01/36/347110136.db2.gz WMCGAGPHXNNDCB-QMMMGPOBSA-N 2 1 158.245 -0.208 10 0 ABAEMP [NH3+]CC[N@H+]1CCCC[C@H](O)C1 616605254 347110138 /nfs/dbraw/zinc/11/01/38/347110138.db2.gz WMCGAGPHXNNDCB-QMMMGPOBSA-N 2 1 158.245 -0.208 10 0 ABAEMP NC(=O)[C@H]1CCC[N@H+](CC[NH3+])CC1 616630450 347132137 /nfs/dbraw/zinc/13/21/37/347132137.db2.gz YFFAJAIAOOIEIG-QMMMGPOBSA-N 2 1 185.271 -0.468 10 0 ABAEMP NC(=O)[C@H]1CCC[N@@H+](CC[NH3+])CC1 616630450 347132140 /nfs/dbraw/zinc/13/21/40/347132140.db2.gz YFFAJAIAOOIEIG-QMMMGPOBSA-N 2 1 185.271 -0.468 10 0 ABAEMP [NH3+]CC[N@H+]1CCCC[C@@H](O)C1 616630966 347132175 /nfs/dbraw/zinc/13/21/75/347132175.db2.gz WMCGAGPHXNNDCB-MRVPVSSYSA-N 2 1 158.245 -0.208 10 0 ABAEMP CC[N@H+]1CCN[C@@H](CC[NH3+])C1 616632553 347133099 /nfs/dbraw/zinc/13/30/99/347133099.db2.gz TZGODOKONIYRFP-QMMMGPOBSA-N 2 1 157.261 -0.371 10 0 ABAEMP CC[N@H+]1CCN[C@H](CC[NH3+])C1 616632978 347133993 /nfs/dbraw/zinc/13/39/93/347133993.db2.gz TZGODOKONIYRFP-MRVPVSSYSA-N 2 1 157.261 -0.371 10 0 ABAEMP [NH3+]CCN1CC[NH2+][C@H](c2cnoc2)C1 616634731 347134856 /nfs/dbraw/zinc/13/48/56/347134856.db2.gz WEBPGKPBRFFNDJ-VIFPVBQESA-N 2 1 196.254 -0.420 10 0 ABAEMP [NH3+]CCN1CC[NH2+][C@H](c2cc[nH]n2)C1 616634545 347134961 /nfs/dbraw/zinc/13/49/61/347134961.db2.gz VATMYSQFYVBEQL-VIFPVBQESA-N 2 1 195.270 -0.685 10 0 ABAEMP [NH3+]CCN1CC[NH2+][C@H](c2cnc[nH]2)C1 616634077 347135348 /nfs/dbraw/zinc/13/53/48/347135348.db2.gz LDJKZQROPHAELG-VIFPVBQESA-N 2 1 195.270 -0.685 10 0 ABAEMP [NH3+]CCN1CC[NH2+][C@H](c2ccno2)C1 616634398 347135535 /nfs/dbraw/zinc/13/55/35/347135535.db2.gz RNZPAZAJPDGNGX-QMMMGPOBSA-N 2 1 196.254 -0.420 10 0 ABAEMP [NH3+]CCN1CC[NH2+][C@H](c2ncc[nH]2)C1 616633869 347135552 /nfs/dbraw/zinc/13/55/52/347135552.db2.gz FWACAIWKQGSVGE-QMMMGPOBSA-N 2 1 195.270 -0.685 10 0 ABAEMP [NH3+]CCN1CC[NH2+]C[C@H]1c1cnc[nH]1 616636018 347137254 /nfs/dbraw/zinc/13/72/54/347137254.db2.gz POICJJJYTPIJEF-VIFPVBQESA-N 2 1 195.270 -0.685 10 0 ABAEMP [NH3+]CCN1CC[NH2+]C[C@@H]1c1cnc[nH]1 616636838 347138354 /nfs/dbraw/zinc/13/83/54/347138354.db2.gz POICJJJYTPIJEF-SECBINFHSA-N 2 1 195.270 -0.685 10 0 ABAEMP [NH3+]CC[C@@H]1COCCC[N@H+]1CCO 616644749 347144678 /nfs/dbraw/zinc/14/46/78/347144678.db2.gz HCLYHWKMPHMAOH-SECBINFHSA-N 2 1 188.271 -0.582 10 0 ABAEMP [NH3+]CC[C@H]1COCCC[N@H+]1CCO 616645160 347145341 /nfs/dbraw/zinc/14/53/41/347145341.db2.gz HCLYHWKMPHMAOH-VIFPVBQESA-N 2 1 188.271 -0.582 10 0 ABAEMP [NH3+]CC[C@@H]1C[N@@H+](CCO)CCCO1 616649888 347151207 /nfs/dbraw/zinc/15/12/07/347151207.db2.gz NRIYYIBSWRTJJN-SECBINFHSA-N 2 1 188.271 -0.582 10 0 ABAEMP [NH3+]CCN1CC[NH2+][C@@H](c2ncc[nH]2)C1 616652414 347152574 /nfs/dbraw/zinc/15/25/74/347152574.db2.gz FWACAIWKQGSVGE-MRVPVSSYSA-N 2 1 195.270 -0.685 10 0 ABAEMP [NH3+]CC[C@H]1C[N@@H+](CCO)CCCO1 616653389 347153657 /nfs/dbraw/zinc/15/36/57/347153657.db2.gz NRIYYIBSWRTJJN-VIFPVBQESA-N 2 1 188.271 -0.582 10 0 ABAEMP [NH3+]CCN1CC[NH2+][C@@H](c2cnc[nH]2)C1 616653813 347154409 /nfs/dbraw/zinc/15/44/09/347154409.db2.gz LDJKZQROPHAELG-SECBINFHSA-N 2 1 195.270 -0.685 10 0 ABAEMP [NH3+]CCN1CC[NH2+][C@@H](c2cnoc2)C1 616656962 347157485 /nfs/dbraw/zinc/15/74/85/347157485.db2.gz WEBPGKPBRFFNDJ-SECBINFHSA-N 2 1 196.254 -0.420 10 0 ABAEMP [NH3+]CCN1CC[NH2+][C@@H](c2cc[nH]n2)C1 616656926 347157573 /nfs/dbraw/zinc/15/75/73/347157573.db2.gz VATMYSQFYVBEQL-SECBINFHSA-N 2 1 195.270 -0.685 10 0 ABAEMP [NH3+]CC[C@H]1CCOCC[N@H+]1CCO 616656657 347157775 /nfs/dbraw/zinc/15/77/75/347157775.db2.gz XAIXKINVEBPIBE-VIFPVBQESA-N 2 1 188.271 -0.582 10 0 ABAEMP [NH3+]CCN1CC[NH2+][C@@H](c2ccno2)C1 616656718 347157964 /nfs/dbraw/zinc/15/79/64/347157964.db2.gz RNZPAZAJPDGNGX-MRVPVSSYSA-N 2 1 196.254 -0.420 10 0 ABAEMP [NH3+]C[C@@H]1CCOCC[NH2+]1 616657544 347158614 /nfs/dbraw/zinc/15/86/14/347158614.db2.gz CSVRTMKOTDQEHF-LURJTMIESA-N 2 1 130.191 -0.676 10 0 ABAEMP [NH3+]CC[C@H]1COCC[N@@H+](CCO)C1 616658039 347158818 /nfs/dbraw/zinc/15/88/18/347158818.db2.gz AXNAWAHDSYEHNF-SECBINFHSA-N 2 1 188.271 -0.724 10 0 ABAEMP [NH3+]C[C@H]1CCOCC[NH2+]1 616657484 347158963 /nfs/dbraw/zinc/15/89/63/347158963.db2.gz CSVRTMKOTDQEHF-ZCFIWIBFSA-N 2 1 130.191 -0.676 10 0 ABAEMP [NH3+]CCN1CC[NH2+][C@@H](c2cnco2)C1 616658163 347159088 /nfs/dbraw/zinc/15/90/88/347159088.db2.gz XZVATTCRULCFTJ-MRVPVSSYSA-N 2 1 196.254 -0.420 10 0 ABAEMP [NH3+]CC[C@@H]1CCOCC[N@H+]1CCO 616657378 347159221 /nfs/dbraw/zinc/15/92/21/347159221.db2.gz XAIXKINVEBPIBE-SECBINFHSA-N 2 1 188.271 -0.582 10 0 ABAEMP C[N@H+]1CCOC[C@H](CC[NH3+])C1 616660204 347161061 /nfs/dbraw/zinc/16/10/61/347161061.db2.gz TYNVALDBDPPPAT-MRVPVSSYSA-N 2 1 158.245 -0.087 10 0 ABAEMP C[N@H+]1CCOC[C@@H](CC[NH3+])C1 616661868 347162611 /nfs/dbraw/zinc/16/26/11/347162611.db2.gz TYNVALDBDPPPAT-QMMMGPOBSA-N 2 1 158.245 -0.087 10 0 ABAEMP [NH3+][C@H]1CC[NH2+]CCO1 616663766 347163295 /nfs/dbraw/zinc/16/32/95/347163295.db2.gz NCELNMJVJHDBQJ-RXMQYKEDSA-N 2 1 116.164 -0.719 10 0 ABAEMP [NH3+][C@@H]1CC[NH2+]CCO1 616665124 347164299 /nfs/dbraw/zinc/16/42/99/347164299.db2.gz NCELNMJVJHDBQJ-YFKPBYRVSA-N 2 1 116.164 -0.719 10 0 ABAEMP C[NH2+][C@H]1CC[NH2+]CCO1 616664379 347164373 /nfs/dbraw/zinc/16/43/73/347164373.db2.gz SPBGVXVWALOWTG-ZCFIWIBFSA-N 2 1 130.191 -0.458 10 0 ABAEMP C[NH2+][C@@H]1CC[NH2+]CCO1 616665328 347164718 /nfs/dbraw/zinc/16/47/18/347164718.db2.gz SPBGVXVWALOWTG-LURJTMIESA-N 2 1 130.191 -0.458 10 0 ABAEMP [NH3+]CC[C@H]1CC[N@@H+](CCO)CCO1 616665931 347164866 /nfs/dbraw/zinc/16/48/66/347164866.db2.gz AGUOKJRJUWEYOI-VIFPVBQESA-N 2 1 188.271 -0.582 10 0 ABAEMP C[NH+](C)[C@@H]1CCN(CC[NH3+])CCO1 616665210 347164886 /nfs/dbraw/zinc/16/48/86/347164886.db2.gz BBZMEOCWMYJEBI-VIFPVBQESA-N 2 1 187.287 -0.445 10 0 ABAEMP C[NH+](C)[C@H]1CCN(CC[NH3+])CCO1 616665959 347165001 /nfs/dbraw/zinc/16/50/01/347165001.db2.gz BBZMEOCWMYJEBI-SECBINFHSA-N 2 1 187.287 -0.445 10 0 ABAEMP [NH3+]C[C@@H]1CC[N@@H+](CCO)CCO1 616665599 347165166 /nfs/dbraw/zinc/16/51/66/347165166.db2.gz NTDCKCUYUIXSKV-QMMMGPOBSA-N 2 1 174.244 -0.972 10 0 ABAEMP [NH3+]CC[C@@H]1CC[N@@H+](CCO)CCO1 616665197 347165190 /nfs/dbraw/zinc/16/51/90/347165190.db2.gz AGUOKJRJUWEYOI-SECBINFHSA-N 2 1 188.271 -0.582 10 0 ABAEMP [NH3+]C[C@H]1CC[N@@H+](CCO)CCO1 616666312 347165924 /nfs/dbraw/zinc/16/59/24/347165924.db2.gz NTDCKCUYUIXSKV-MRVPVSSYSA-N 2 1 174.244 -0.972 10 0 ABAEMP C[N@H+]1CCO[C@H](C[NH3+])CC1 616687435 347169141 /nfs/dbraw/zinc/16/91/41/347169141.db2.gz YNUQGCVVHILSRB-ZETCQYMHSA-N 2 1 144.218 -0.334 10 0 ABAEMP C[C@H]1C[N@@H+](C)C[C@@H]1N[C@@H]1CC[NH2+]C1 629553338 347348894 /nfs/dbraw/zinc/34/88/94/347348894.db2.gz MPFFEHFXDBCZCF-AEJSXWLSSA-N 2 1 183.299 -0.112 10 0 ABAEMP C[C@H]1C[N@@H+](C)C[C@H]1N[C@@H]1CC[NH2+]C1 629553345 347349732 /nfs/dbraw/zinc/34/97/32/347349732.db2.gz MPFFEHFXDBCZCF-IVZWLZJFSA-N 2 1 183.299 -0.112 10 0 ABAEMP C[C@@H]1C[N@@H+](C)C[C@@H]1N[C@@H]1CC[NH2+]C1 629553343 347349867 /nfs/dbraw/zinc/34/98/67/347349867.db2.gz MPFFEHFXDBCZCF-BBBLOLIVSA-N 2 1 183.299 -0.112 10 0 ABAEMP C[C@@H]1C[N@@H+](C)C[C@H]1N[C@@H]1CC[NH2+]C1 629553346 347350114 /nfs/dbraw/zinc/35/01/14/347350114.db2.gz MPFFEHFXDBCZCF-OPRDCNLKSA-N 2 1 183.299 -0.112 10 0 ABAEMP C[NH2+]CCC[N@@H+](C)[C@H]1C[C@@H](C(N)=O)C1 629581457 347351391 /nfs/dbraw/zinc/35/13/91/347351391.db2.gz BFSCMXRAEOUKGS-DTORHVGOSA-N 2 1 199.298 -0.208 10 0 ABAEMP C[NH2+]CCOCC[N@@H+](C)CCC[NH3+] 629570111 347351432 /nfs/dbraw/zinc/35/14/32/347351432.db2.gz ICWGFQKCVSSCGE-UHFFFAOYSA-N 3 1 189.303 -0.497 10 0 ABAEMP C[NH2+]CCOCCN(C)CCC[NH3+] 629570111 347351434 /nfs/dbraw/zinc/35/14/34/347351434.db2.gz ICWGFQKCVSSCGE-UHFFFAOYSA-N 2 1 189.303 -0.497 10 0 ABAEMP C[C@@H]([NH3+])C[N@@H+](C)[C@H]1C[C@@H](C(N)=O)C1 629582535 347351810 /nfs/dbraw/zinc/35/18/10/347351810.db2.gz UDRYLWUVKAQIMN-PRJMDXOYSA-N 2 1 185.271 -0.471 10 0 ABAEMP C[NH2+]CCOCC[N@@H+](C)CCOC 629569737 347351827 /nfs/dbraw/zinc/35/18/27/347351827.db2.gz RFYQQNMHCXOXQW-UHFFFAOYSA-N 2 1 190.287 -0.199 10 0 ABAEMP C[C@H]([NH3+])C[N@H+](C)[C@H]1C[C@@H](C(N)=O)C1 629582534 347351917 /nfs/dbraw/zinc/35/19/17/347351917.db2.gz UDRYLWUVKAQIMN-BIIVOSGPSA-N 2 1 185.271 -0.471 10 0 ABAEMP C[C@H]([NH3+])C[N@@H+](C)[C@H]1C[C@@H](C(N)=O)C1 629582534 347351921 /nfs/dbraw/zinc/35/19/21/347351921.db2.gz UDRYLWUVKAQIMN-BIIVOSGPSA-N 2 1 185.271 -0.471 10 0 ABAEMP CC[C@H](C(N)=O)[N@@H+]1C[C@H](C[NH3+])[C@@H](C)C1 631837959 347389070 /nfs/dbraw/zinc/38/90/70/347389070.db2.gz HOBSAENLZAVSEW-XHNCKOQMSA-N 2 1 199.298 -0.223 10 0 ABAEMP CC[C@H](C(N)=O)[N@H+]1C[C@H](C)[C@H](C[NH3+])C1 631837953 347389148 /nfs/dbraw/zinc/38/91/48/347389148.db2.gz HOBSAENLZAVSEW-DJLDLDEBSA-N 2 1 199.298 -0.223 10 0 ABAEMP C[C@@H]1C[N@@H+](CC(=O)N(C)C)C[C@H]1C[NH3+] 631838105 347389784 /nfs/dbraw/zinc/38/97/84/347389784.db2.gz IYIARWFPSFQQMH-RKDXNWHRSA-N 2 1 199.298 -0.399 10 0 ABAEMP CCNC(=O)C[N@@H+]1C[C@H](C)[C@H](C[NH3+])C1 631838563 347389824 /nfs/dbraw/zinc/38/98/24/347389824.db2.gz QOGYLWUDTAVATN-DTWKUNHWSA-N 2 1 199.298 -0.351 10 0 ABAEMP CCNC(=O)C[N@H+]1C[C@H](C)[C@H](C[NH3+])C1 631838563 347389826 /nfs/dbraw/zinc/38/98/26/347389826.db2.gz QOGYLWUDTAVATN-DTWKUNHWSA-N 2 1 199.298 -0.351 10 0 ABAEMP CCNC(=O)C[N@@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 631838562 347389980 /nfs/dbraw/zinc/38/99/80/347389980.db2.gz QOGYLWUDTAVATN-BDAKNGLRSA-N 2 1 199.298 -0.351 10 0 ABAEMP CCNC(=O)C[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 631838562 347389984 /nfs/dbraw/zinc/38/99/84/347389984.db2.gz QOGYLWUDTAVATN-BDAKNGLRSA-N 2 1 199.298 -0.351 10 0 ABAEMP C[C@@H]1C[N@H+]([C@@H]2CCNC2=O)C[C@@H]1C[NH3+] 631838120 347389990 /nfs/dbraw/zinc/38/99/90/347389990.db2.gz JCLKBQAJVAVFRB-HRDYMLBCSA-N 2 1 197.282 -0.599 10 0 ABAEMP CNC(=O)C[N@H+]1C[C@H](C[NH3+])[C@@H](C)C1 631838388 347390023 /nfs/dbraw/zinc/39/00/23/347390023.db2.gz NMFOXPREYOZRQD-YUMQZZPRSA-N 2 1 185.271 -0.741 10 0 ABAEMP CNC(=O)C[N@@H+]1C[C@H](C[NH3+])[C@@H](C)C1 631838388 347390026 /nfs/dbraw/zinc/39/00/26/347390026.db2.gz NMFOXPREYOZRQD-YUMQZZPRSA-N 2 1 185.271 -0.741 10 0 ABAEMP C[C@@H]1C[N@H+]([C@H]2CCNC2=O)C[C@@H]1C[NH3+] 631838122 347390034 /nfs/dbraw/zinc/39/00/34/347390034.db2.gz JCLKBQAJVAVFRB-VGMNWLOBSA-N 2 1 197.282 -0.599 10 0 ABAEMP C[C@@H]1C[N@@H+](CC(=O)N(C)C)C[C@@H]1C[NH3+] 631838102 347390056 /nfs/dbraw/zinc/39/00/56/347390056.db2.gz IYIARWFPSFQQMH-BDAKNGLRSA-N 2 1 199.298 -0.399 10 0 ABAEMP CCNC(=O)C[N@@H+]1C[C@@H](C)[C@H](C[NH3+])C1 631838565 347390111 /nfs/dbraw/zinc/39/01/11/347390111.db2.gz QOGYLWUDTAVATN-RKDXNWHRSA-N 2 1 199.298 -0.351 10 0 ABAEMP CCNC(=O)C[N@H+]1C[C@@H](C)[C@H](C[NH3+])C1 631838565 347390115 /nfs/dbraw/zinc/39/01/15/347390115.db2.gz QOGYLWUDTAVATN-RKDXNWHRSA-N 2 1 199.298 -0.351 10 0 ABAEMP CNC(=O)C[N@@H+]1C[C@H](C)[C@H](C[NH3+])C1 631838386 347390153 /nfs/dbraw/zinc/39/01/53/347390153.db2.gz NMFOXPREYOZRQD-JGVFFNPUSA-N 2 1 185.271 -0.741 10 0 ABAEMP CNC(=O)C[N@H+]1C[C@H](C)[C@H](C[NH3+])C1 631838386 347390157 /nfs/dbraw/zinc/39/01/57/347390157.db2.gz NMFOXPREYOZRQD-JGVFFNPUSA-N 2 1 185.271 -0.741 10 0 ABAEMP CNC(=O)C[N@@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 631838387 347390175 /nfs/dbraw/zinc/39/01/75/347390175.db2.gz NMFOXPREYOZRQD-SFYZADRCSA-N 2 1 185.271 -0.741 10 0 ABAEMP CNC(=O)C[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 631838387 347390179 /nfs/dbraw/zinc/39/01/79/347390179.db2.gz NMFOXPREYOZRQD-SFYZADRCSA-N 2 1 185.271 -0.741 10 0 ABAEMP C[C@H]1C[N@@H+](CC(=O)N(C)C)C[C@H]1C[NH3+] 631838103 347390286 /nfs/dbraw/zinc/39/02/86/347390286.db2.gz IYIARWFPSFQQMH-DTWKUNHWSA-N 2 1 199.298 -0.399 10 0 ABAEMP CNC(=O)C[N@@H+]1C[C@@H](C)[C@H](C[NH3+])C1 631838385 347390315 /nfs/dbraw/zinc/39/03/15/347390315.db2.gz NMFOXPREYOZRQD-HTQZYQBOSA-N 2 1 185.271 -0.741 10 0 ABAEMP CNC(=O)C[N@H+]1C[C@@H](C)[C@H](C[NH3+])C1 631838385 347390318 /nfs/dbraw/zinc/39/03/18/347390318.db2.gz NMFOXPREYOZRQD-HTQZYQBOSA-N 2 1 185.271 -0.741 10 0 ABAEMP C[C@H]1C[N@@H+](CC(=O)N(C)C)C[C@@H]1C[NH3+] 631838104 347390394 /nfs/dbraw/zinc/39/03/94/347390394.db2.gz IYIARWFPSFQQMH-IUCAKERBSA-N 2 1 199.298 -0.399 10 0 ABAEMP C[C@@H]1C[N@H+]([C@@H](C)C(N)=O)C[C@@H]1C[NH3+] 631838696 347390445 /nfs/dbraw/zinc/39/04/45/347390445.db2.gz STCYAUMFBUCQNK-CSMHCCOUSA-N 2 1 185.271 -0.613 10 0 ABAEMP C[C@@H]1C[N@H+]([C@H](C)C(N)=O)C[C@@H]1C[NH3+] 631838698 347390604 /nfs/dbraw/zinc/39/06/04/347390604.db2.gz STCYAUMFBUCQNK-PRJMDXOYSA-N 2 1 185.271 -0.613 10 0 ABAEMP CCNC(=O)C[N@H+]1C[C@H](C[NH3+])[C@@H](C)C1 631838564 347390658 /nfs/dbraw/zinc/39/06/58/347390658.db2.gz QOGYLWUDTAVATN-IUCAKERBSA-N 2 1 199.298 -0.351 10 0 ABAEMP CCNC(=O)C[N@@H+]1C[C@H](C[NH3+])[C@@H](C)C1 631838564 347390660 /nfs/dbraw/zinc/39/06/60/347390660.db2.gz QOGYLWUDTAVATN-IUCAKERBSA-N 2 1 199.298 -0.351 10 0 ABAEMP CC1(C)[C@H]([NH3+])C[C@H]1[NH2+][C@@H]1CCNC1=O 641801165 347584541 /nfs/dbraw/zinc/58/45/41/347584541.db2.gz ASKOUNMTNZUIES-BWZBUEFSSA-N 2 1 197.282 -0.410 10 0 ABAEMP CC1(C)[C@H]([NH3+])C[C@H]1[NH2+][C@H]1CCNC1=O 641801168 347584555 /nfs/dbraw/zinc/58/45/55/347584555.db2.gz ASKOUNMTNZUIES-XLPZGREQSA-N 2 1 197.282 -0.410 10 0 ABAEMP CC1(C)[C@@H]([NH2+][C@H]2CCNC2=O)C[C@H]1[NH3+] 641801167 347584659 /nfs/dbraw/zinc/58/46/59/347584659.db2.gz ASKOUNMTNZUIES-RNJXMRFFSA-N 2 1 197.282 -0.410 10 0 ABAEMP CC1(C)[C@@H]([NH2+][C@@H]2CCNC2=O)C[C@H]1[NH3+] 641801166 347585063 /nfs/dbraw/zinc/58/50/63/347585063.db2.gz ASKOUNMTNZUIES-PRJMDXOYSA-N 2 1 197.282 -0.410 10 0 ABAEMP CC(C)(O)C[NH2+]CC[NH3+] 33797494 351432203 /nfs/dbraw/zinc/43/22/03/351432203.db2.gz SZVPAOGRUWWLIJ-UHFFFAOYSA-N 2 1 132.207 -0.694 10 0 ABAEMP C[C@@H]1C[C@@H]([NH3+])C[NH2+]1 34075351 351435023 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575482509 352316426 /nfs/dbraw/zinc/31/64/26/352316426.db2.gz IBEQRLYWOOKONZ-UHFFFAOYSA-N 2 1 183.255 -0.845 10 0 ABAEMP [NH3+]C1CC(C[NH+]2CCNCC2)C1 575483619 352322352 /nfs/dbraw/zinc/32/23/52/352322352.db2.gz QEMPUBISQXWDOM-UHFFFAOYSA-N 2 1 169.272 -0.371 10 0 ABAEMP C[C@H]1CC[C@H]([NH3+])C[N@@H+]1CCO 575483727 352323237 /nfs/dbraw/zinc/32/32/37/352323237.db2.gz WBBVPOQELDBSLH-YUMQZZPRSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[C@H]1CC[C@H]([NH3+])C[N@H+]1CCO 575483727 352323239 /nfs/dbraw/zinc/32/32/39/352323239.db2.gz WBBVPOQELDBSLH-YUMQZZPRSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[C@@H]1CC[C@H]([NH3+])C[N@@H+]1CCO 575483726 352323263 /nfs/dbraw/zinc/32/32/63/352323263.db2.gz WBBVPOQELDBSLH-SFYZADRCSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[C@@H]1CC[C@H]([NH3+])C[N@H+]1CCO 575483726 352323265 /nfs/dbraw/zinc/32/32/65/352323265.db2.gz WBBVPOQELDBSLH-SFYZADRCSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[C@H]1CC[C@@H]([NH3+])C[N@@H+]1CCO 575483725 352323386 /nfs/dbraw/zinc/32/33/86/352323386.db2.gz 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C[C@H]1C[N@@H+](CC(N)=O)C[C@@H](C)[C@@H]1[NH3+] 575524843 352532064 /nfs/dbraw/zinc/53/20/64/352532064.db2.gz GFCPDYYUVZBMPZ-QMSLJYSESA-N 2 1 185.271 -0.613 10 0 ABAEMP C[C@@H]1C[NH+](CC(N)=O)C[C@@H](C)C1[NH3+] 575524844 352532146 /nfs/dbraw/zinc/53/21/46/352532146.db2.gz GFCPDYYUVZBMPZ-RNFRBKRXSA-N 2 1 185.271 -0.613 10 0 ABAEMP C[C@H]1C[NH+](CC(N)=O)C[C@H](C)C1[NH3+] 575524840 352532164 /nfs/dbraw/zinc/53/21/64/352532164.db2.gz GFCPDYYUVZBMPZ-BQBZGAKWSA-N 2 1 185.271 -0.613 10 0 ABAEMP C[C@H]1C[N@@H+](CCO)C[C@@H](C)[C@@H]1[NH3+] 575525304 352534922 /nfs/dbraw/zinc/53/49/22/352534922.db2.gz IELGEXRREYGQST-BRPSZJMVSA-N 2 1 172.272 -0.106 10 0 ABAEMP O[C@@H]1CNC[C@H]1[N@H+]1C[C@H]2CC[C@H]2C1 575525543 352535208 /nfs/dbraw/zinc/53/52/08/352535208.db2.gz KUTJVMDVXYYJKY-UTINFBMNSA-N 2 1 182.267 -0.339 10 0 ABAEMP O[C@@H]1CNC[C@@H]1[N@H+]1C[C@H]2CC[C@H]2C1 575525542 352535475 /nfs/dbraw/zinc/53/54/75/352535475.db2.gz KUTJVMDVXYYJKY-QCLAVDOMSA-N 2 1 182.267 -0.339 10 0 ABAEMP C[N@@H+]1CC[C@H](c2nnc(C[NH3+])[nH]2)C1 575527116 352542439 /nfs/dbraw/zinc/54/24/39/352542439.db2.gz AFNREWNBMRLQOD-LURJTMIESA-N 2 1 181.243 -0.318 10 0 ABAEMP C[N@H+]1CC[C@H](c2nnc(C[NH3+])[nH]2)C1 575527116 352542440 /nfs/dbraw/zinc/54/24/40/352542440.db2.gz AFNREWNBMRLQOD-LURJTMIESA-N 2 1 181.243 -0.318 10 0 ABAEMP C[N@@H+]1CC[C@@H](c2nnc(C[NH3+])[nH]2)C1 575527117 352542461 /nfs/dbraw/zinc/54/24/61/352542461.db2.gz AFNREWNBMRLQOD-ZCFIWIBFSA-N 2 1 181.243 -0.318 10 0 ABAEMP C[N@H+]1CC[C@@H](c2nnc(C[NH3+])[nH]2)C1 575527117 352542463 /nfs/dbraw/zinc/54/24/63/352542463.db2.gz AFNREWNBMRLQOD-ZCFIWIBFSA-N 2 1 181.243 -0.318 10 0 ABAEMP C[N@H+]1C[C@@](N)(C[NH3+])CC1(C)C 575527282 352542732 /nfs/dbraw/zinc/54/27/32/352542732.db2.gz GSMCSSDCVDVGEM-QMMMGPOBSA-N 2 1 157.261 -0.243 10 0 ABAEMP C[N@H+]1C[C@](N)(C[NH3+])CC1(C)C 575527281 352543023 /nfs/dbraw/zinc/54/30/23/352543023.db2.gz GSMCSSDCVDVGEM-MRVPVSSYSA-N 2 1 157.261 -0.243 10 0 ABAEMP C[N@H+]1C[C@H](NC(=O)C[NH3+])CC1(C)C 575529120 352550569 /nfs/dbraw/zinc/55/05/69/352550569.db2.gz ZAJIJEQYRYVMGX-SSDOTTSWSA-N 2 1 185.271 -0.456 10 0 ABAEMP C[N@H+]1C[C@@H](NC(=O)C[NH3+])CC1(C)C 575529123 352550681 /nfs/dbraw/zinc/55/06/81/352550681.db2.gz ZAJIJEQYRYVMGX-ZETCQYMHSA-N 2 1 185.271 -0.456 10 0 ABAEMP Cn1c[nH+]cc1C[C@H]1COC[C@@H]1[NH3+] 575532009 352563995 /nfs/dbraw/zinc/56/39/95/352563995.db2.gz UDSZSJNUMVOIBP-CBAPKCEASA-N 2 1 181.239 -0.064 10 0 ABAEMP Cn1c[nH+]cc1C[C@@H]1COC[C@@H]1[NH3+] 575532007 352564032 /nfs/dbraw/zinc/56/40/32/352564032.db2.gz UDSZSJNUMVOIBP-APPZFPTMSA-N 2 1 181.239 -0.064 10 0 ABAEMP Cn1c[nH+]cc1C[C@H]1COC[C@H]1[NH3+] 575532013 352564052 /nfs/dbraw/zinc/56/40/52/352564052.db2.gz UDSZSJNUMVOIBP-IONNQARKSA-N 2 1 181.239 -0.064 10 0 ABAEMP Cn1c[nH+]cc1C[C@@H]1COC[C@H]1[NH3+] 575532017 352564283 /nfs/dbraw/zinc/56/42/83/352564283.db2.gz UDSZSJNUMVOIBP-VXNVDRBHSA-N 2 1 181.239 -0.064 10 0 ABAEMP C[C@H]1C[N@@H+](C[C@@H](O)C[NH3+])[C@@H]1C 575542973 352612933 /nfs/dbraw/zinc/61/29/33/352612933.db2.gz MJAHGLAHZRGFIP-RNJXMRFFSA-N 2 1 158.245 -0.354 10 0 ABAEMP Cc1c[nH+]cn1[C@H]1C[NH2+]C[C@H]1O 575536116 352581912 /nfs/dbraw/zinc/58/19/12/352581912.db2.gz SXCRKJNINNSFPR-JGVFFNPUSA-N 2 1 167.212 -0.303 10 0 ABAEMP Cc1c[nH+]cn1[C@@H]1C[NH2+]C[C@@H]1O 575536117 352581904 /nfs/dbraw/zinc/58/19/04/352581904.db2.gz SXCRKJNINNSFPR-SFYZADRCSA-N 2 1 167.212 -0.303 10 0 ABAEMP Cc1c[nH+]cn1[C@H]1C[NH2+]C[C@@H]1O 575536118 352582032 /nfs/dbraw/zinc/58/20/32/352582032.db2.gz SXCRKJNINNSFPR-YUMQZZPRSA-N 2 1 167.212 -0.303 10 0 ABAEMP CCc1c[nH+]cn1[C@H]1C[NH2+]C[C@@H]1O 575536074 352582100 /nfs/dbraw/zinc/58/21/00/352582100.db2.gz NRGZVIFMMNFPRL-IUCAKERBSA-N 2 1 181.239 -0.049 10 0 ABAEMP CCc1c[nH+]cn1[C@@H]1C[NH2+]C[C@H]1O 575536075 352582167 /nfs/dbraw/zinc/58/21/67/352582167.db2.gz NRGZVIFMMNFPRL-RKDXNWHRSA-N 2 1 181.239 -0.049 10 0 ABAEMP CCc1c[nH+]cn1[C@H]1C[NH2+]C[C@H]1O 575536073 352582305 /nfs/dbraw/zinc/58/23/05/352582305.db2.gz NRGZVIFMMNFPRL-DTWKUNHWSA-N 2 1 181.239 -0.049 10 0 ABAEMP Cc1c[nH+]cn1[C@@H]1C[NH2+]C[C@H]1O 575536115 352582360 /nfs/dbraw/zinc/58/23/60/352582360.db2.gz SXCRKJNINNSFPR-HTQZYQBOSA-N 2 1 167.212 -0.303 10 0 ABAEMP CCc1c[nH+]cn1[C@@H]1C[NH2+]C[C@@H]1O 575536072 352582365 /nfs/dbraw/zinc/58/23/65/352582365.db2.gz NRGZVIFMMNFPRL-BDAKNGLRSA-N 2 1 181.239 -0.049 10 0 ABAEMP C[N@@H+](C1CC([NH3+])C1)[C@@H]1CC[C@H]1O 575536410 352584478 /nfs/dbraw/zinc/58/44/78/352584478.db2.gz BSNXXNCRKGFKAZ-GEPGNKONSA-N 2 1 170.256 -0.069 10 0 ABAEMP C[N@@H+](C1CC([NH3+])C1)[C@@H]1CC[C@@H]1O 575536413 352584543 /nfs/dbraw/zinc/58/45/43/352584543.db2.gz BSNXXNCRKGFKAZ-YNTFGVKOSA-N 2 1 170.256 -0.069 10 0 ABAEMP C[N@@H+](C1CC([NH3+])C1)[C@H]1CC[C@H]1O 575536409 352584623 /nfs/dbraw/zinc/58/46/23/352584623.db2.gz BSNXXNCRKGFKAZ-ABIFROTESA-N 2 1 170.256 -0.069 10 0 ABAEMP C[N@@H+](C1CC([NH3+])C1)[C@H]1CC[C@@H]1O 575536412 352584651 /nfs/dbraw/zinc/58/46/51/352584651.db2.gz BSNXXNCRKGFKAZ-PEBLOWIWSA-N 2 1 170.256 -0.069 10 0 ABAEMP [NH3+]C[C@@H](O)C[N@H+]1CC[C@H]2C[C@H]21 575536979 352587430 /nfs/dbraw/zinc/58/74/30/352587430.db2.gz BPPDWRAYNKHCSF-XLPZGREQSA-N 2 1 156.229 -0.600 10 0 ABAEMP [NH3+]C[C@@H](O)C[N@H+]1CC[C@@H]2C[C@@H]21 575536977 352587683 /nfs/dbraw/zinc/58/76/83/352587683.db2.gz BPPDWRAYNKHCSF-PRJMDXOYSA-N 2 1 156.229 -0.600 10 0 ABAEMP [NH3+]C[C@H](O)C[N@H+]1CC[C@@H]2C[C@@H]21 575536974 352587714 /nfs/dbraw/zinc/58/77/14/352587714.db2.gz BPPDWRAYNKHCSF-CSMHCCOUSA-N 2 1 156.229 -0.600 10 0 ABAEMP C[N@H+]1C[C@@H]2CN(CC[NH3+])C[C@@H]2C1 575537262 352588825 /nfs/dbraw/zinc/58/88/25/352588825.db2.gz DJWOXMKHQTXASQ-DTORHVGOSA-N 2 1 169.272 -0.562 10 0 ABAEMP [NH3+]C[C@@H]1CCC[N@@H+]1[C@@H]1CC[C@@H]1O 575537508 352589991 /nfs/dbraw/zinc/58/99/91/352589991.db2.gz IIHGSLBMKUWJPO-YIZRAAEISA-N 2 1 170.256 -0.067 10 0 ABAEMP [NH3+]C[C@@H]1CCC[N@H+]1[C@@H]1CC[C@@H]1O 575537508 352589992 /nfs/dbraw/zinc/58/99/92/352589992.db2.gz IIHGSLBMKUWJPO-YIZRAAEISA-N 2 1 170.256 -0.067 10 0 ABAEMP C[C@@H]1C[N@@H+]([C@@H]2CC[C@@H]2O)C[C@@H]1[NH3+] 575537404 352590104 /nfs/dbraw/zinc/59/01/04/352590104.db2.gz HYXXMCSBMRHKMP-XAVMHZPKSA-N 2 1 170.256 -0.211 10 0 ABAEMP C[C@@H]1C[N@@H+]([C@@H]2CC[C@H]2O)C[C@H]1[NH3+] 575537403 352590076 /nfs/dbraw/zinc/59/00/76/352590076.db2.gz HYXXMCSBMRHKMP-FNCVBFRFSA-N 2 1 170.256 -0.211 10 0 ABAEMP C[C@@H]1C[N@H+]([C@@H]2CC[C@H]2O)C[C@H]1[NH3+] 575537403 352590078 /nfs/dbraw/zinc/59/00/78/352590078.db2.gz HYXXMCSBMRHKMP-FNCVBFRFSA-N 2 1 170.256 -0.211 10 0 ABAEMP [NH3+]C[C@@H]1CCC[N@@H+]1[C@H]1CC[C@@H]1O 575537499 352590092 /nfs/dbraw/zinc/59/00/92/352590092.db2.gz IIHGSLBMKUWJPO-CIUDSAMLSA-N 2 1 170.256 -0.067 10 0 ABAEMP [NH3+]C[C@@H]1CCC[N@H+]1[C@H]1CC[C@@H]1O 575537499 352590094 /nfs/dbraw/zinc/59/00/94/352590094.db2.gz IIHGSLBMKUWJPO-CIUDSAMLSA-N 2 1 170.256 -0.067 10 0 ABAEMP C[C@@H]1C[N@H+]([C@@H]2CC[C@@H]2O)C[C@@H]1[NH3+] 575537404 352590107 /nfs/dbraw/zinc/59/01/07/352590107.db2.gz HYXXMCSBMRHKMP-XAVMHZPKSA-N 2 1 170.256 -0.211 10 0 ABAEMP [NH3+]C[C@@H]1CCC[N@@H+]1[C@H]1CC[C@H]1O 575537506 352590147 /nfs/dbraw/zinc/59/01/47/352590147.db2.gz IIHGSLBMKUWJPO-XHNCKOQMSA-N 2 1 170.256 -0.067 10 0 ABAEMP [NH3+]C[C@@H]1CCC[N@H+]1[C@H]1CC[C@H]1O 575537506 352590149 /nfs/dbraw/zinc/59/01/49/352590149.db2.gz IIHGSLBMKUWJPO-XHNCKOQMSA-N 2 1 170.256 -0.067 10 0 ABAEMP C[C@@H]1C[N@@H+]([C@@H]2CC[C@@H]2O)C[C@H]1[NH3+] 575537401 352590204 /nfs/dbraw/zinc/59/02/04/352590204.db2.gz HYXXMCSBMRHKMP-BGZDPUMWSA-N 2 1 170.256 -0.211 10 0 ABAEMP C[C@@H]1C[N@H+]([C@@H]2CC[C@@H]2O)C[C@H]1[NH3+] 575537401 352590206 /nfs/dbraw/zinc/59/02/06/352590206.db2.gz HYXXMCSBMRHKMP-BGZDPUMWSA-N 2 1 170.256 -0.211 10 0 ABAEMP [NH3+]C[C@@H]1CCC[N@@H+]1[C@@H]1CC[C@H]1O 575537502 352590343 /nfs/dbraw/zinc/59/03/43/352590343.db2.gz IIHGSLBMKUWJPO-DJLDLDEBSA-N 2 1 170.256 -0.067 10 0 ABAEMP [NH3+]C[C@@H]1CCC[N@H+]1[C@@H]1CC[C@H]1O 575537502 352590344 /nfs/dbraw/zinc/59/03/44/352590344.db2.gz IIHGSLBMKUWJPO-DJLDLDEBSA-N 2 1 170.256 -0.067 10 0 ABAEMP C[C@@H]1C[N@@H+]([C@@H]2CC[C@H]2O)C[C@@H]1[NH3+] 575537402 352590410 /nfs/dbraw/zinc/59/04/10/352590410.db2.gz HYXXMCSBMRHKMP-BZNPZCIMSA-N 2 1 170.256 -0.211 10 0 ABAEMP C[C@@H]1C[N@H+]([C@@H]2CC[C@H]2O)C[C@@H]1[NH3+] 575537402 352590415 /nfs/dbraw/zinc/59/04/15/352590415.db2.gz HYXXMCSBMRHKMP-BZNPZCIMSA-N 2 1 170.256 -0.211 10 0 ABAEMP [NH3+]C[C@@H]1CC[N@H+]([C@H]2CC[C@@H]2O)C1 575537567 352590788 /nfs/dbraw/zinc/59/07/88/352590788.db2.gz JIMDJBVLERYEBM-CIUDSAMLSA-N 2 1 170.256 -0.210 10 0 ABAEMP O[C@@H]1CC[C@H]1[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 575537597 352590804 /nfs/dbraw/zinc/59/08/04/352590804.db2.gz JWCRCEMUMMDPMB-DOLQZWNJSA-N 2 1 182.267 -0.197 10 0 ABAEMP O[C@H]1CC[C@@H]1[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 575537599 352590817 /nfs/dbraw/zinc/59/08/17/352590817.db2.gz JWCRCEMUMMDPMB-KATARQTJSA-N 2 1 182.267 -0.197 10 0 ABAEMP [NH3+]C[C@@H]1CC[N@H+]([C@@H]2CC[C@H]2O)C1 575537568 352590823 /nfs/dbraw/zinc/59/08/23/352590823.db2.gz JIMDJBVLERYEBM-DJLDLDEBSA-N 2 1 170.256 -0.210 10 0 ABAEMP O[C@@H]1CC[C@@H]1[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 575537600 352590855 /nfs/dbraw/zinc/59/08/55/352590855.db2.gz JWCRCEMUMMDPMB-XFWSIPNHSA-N 2 1 182.267 -0.197 10 0 ABAEMP O[C@H]1CC[C@H]1[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 575537598 352590866 /nfs/dbraw/zinc/59/08/66/352590866.db2.gz JWCRCEMUMMDPMB-IMSYWVGJSA-N 2 1 182.267 -0.197 10 0 ABAEMP [NH3+]C[C@@H]1CC[N@H+]([C@H]2CC[C@H]2O)C1 575537569 352590969 /nfs/dbraw/zinc/59/09/69/352590969.db2.gz JIMDJBVLERYEBM-XHNCKOQMSA-N 2 1 170.256 -0.210 10 0 ABAEMP [NH3+]C[C@@H]1CC[N@H+]([C@@H]2CC[C@@H]2O)C1 575537571 352591203 /nfs/dbraw/zinc/59/12/03/352591203.db2.gz JIMDJBVLERYEBM-YIZRAAEISA-N 2 1 170.256 -0.210 10 0 ABAEMP C[C@]1([NH3+])CC[N@@H+]([C@H]2CC[C@H]2O)C1 575538119 352593485 /nfs/dbraw/zinc/59/34/85/352593485.db2.gz PEGXPDHHWZMHJM-YIZRAAEISA-N 2 1 170.256 -0.067 10 0 ABAEMP C[C@]1([NH3+])CC[N@H+]([C@H]2CC[C@H]2O)C1 575538119 352593486 /nfs/dbraw/zinc/59/34/86/352593486.db2.gz PEGXPDHHWZMHJM-YIZRAAEISA-N 2 1 170.256 -0.067 10 0 ABAEMP C[C@]1([NH3+])CC[N@@H+]([C@@H]2CC[C@@H]2O)C1 575538117 352593557 /nfs/dbraw/zinc/59/35/57/352593557.db2.gz PEGXPDHHWZMHJM-VGMNWLOBSA-N 2 1 170.256 -0.067 10 0 ABAEMP C[C@]1([NH3+])CC[N@H+]([C@@H]2CC[C@@H]2O)C1 575538117 352593559 /nfs/dbraw/zinc/59/35/59/352593559.db2.gz PEGXPDHHWZMHJM-VGMNWLOBSA-N 2 1 170.256 -0.067 10 0 ABAEMP C[C@]1([NH3+])CC[N@H+]([C@@H]2CC[C@H]2O)C1 575538116 352593581 /nfs/dbraw/zinc/59/35/81/352593581.db2.gz PEGXPDHHWZMHJM-HLTSFMKQSA-N 2 1 170.256 -0.067 10 0 ABAEMP C[C@]1([NH3+])CC[N@@H+]([C@H]2CC[C@@H]2O)C1 575538115 352593649 /nfs/dbraw/zinc/59/36/49/352593649.db2.gz PEGXPDHHWZMHJM-CIUDSAMLSA-N 2 1 170.256 -0.067 10 0 ABAEMP C[C@]1([NH3+])CC[N@H+]([C@H]2CC[C@@H]2O)C1 575538115 352593650 /nfs/dbraw/zinc/59/36/50/352593650.db2.gz PEGXPDHHWZMHJM-CIUDSAMLSA-N 2 1 170.256 -0.067 10 0 ABAEMP C[C@@H]1C[C@@H]1[C@@H]([NH3+])C[NH3+] 575538459 352594784 /nfs/dbraw/zinc/59/47/84/352594784.db2.gz MTHDVBPXCIXBDL-SRQIZXRXSA-N 2 1 114.192 -0.072 10 0 ABAEMP C[C@@H]1C[C@@H]1[C@H]([NH3+])C[NH3+] 575538457 352594877 /nfs/dbraw/zinc/59/48/77/352594877.db2.gz MTHDVBPXCIXBDL-NGJCXOISSA-N 2 1 114.192 -0.072 10 0 ABAEMP C[C@@H]1C[C@H]1[C@H]([NH3+])C[NH3+] 575538455 352594923 /nfs/dbraw/zinc/59/49/23/352594923.db2.gz MTHDVBPXCIXBDL-HSUXUTPPSA-N 2 1 114.192 -0.072 10 0 ABAEMP C[C@@H]1CN(C2C[NH2+]C2)CC[N@@H+](C)C1 575538474 352594967 /nfs/dbraw/zinc/59/49/67/352594967.db2.gz MVOFYCPXKKUIEL-VIFPVBQESA-N 2 1 183.299 -0.158 10 0 ABAEMP C[C@@H]1C[C@H]1[C@@H]([NH3+])C[NH3+] 575538458 352594982 /nfs/dbraw/zinc/59/49/82/352594982.db2.gz MTHDVBPXCIXBDL-PBXRRBTRSA-N 2 1 114.192 -0.072 10 0 ABAEMP C[C@H]1CN(C2C[NH2+]C2)CC[N@@H+](C)C1 575538472 352595001 /nfs/dbraw/zinc/59/50/01/352595001.db2.gz MVOFYCPXKKUIEL-SECBINFHSA-N 2 1 183.299 -0.158 10 0 ABAEMP C[C@@H](C[NH3+])N1C[C@H]2C[N@@H+](C)C[C@H]2C1 575538707 352595944 /nfs/dbraw/zinc/59/59/44/352595944.db2.gz PBWPCTNOJYZSMJ-LPEHRKFASA-N 2 1 183.299 -0.173 10 0 ABAEMP C[C@H](C[NH3+])N1C[C@H]2C[N@@H+](C)C[C@H]2C1 575538705 352596046 /nfs/dbraw/zinc/59/60/46/352596046.db2.gz PBWPCTNOJYZSMJ-BBBLOLIVSA-N 2 1 183.299 -0.173 10 0 ABAEMP C[C@@]12C[NH2+]C[C@]1(C)C[N@H+](CCO)C2 575538747 352596107 /nfs/dbraw/zinc/59/61/07/352596107.db2.gz PKNXJIIRACVQHE-AOOOYVTPSA-N 2 1 184.283 -0.090 10 0 ABAEMP O[C@H]1CC[C@H]1[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 575539174 352598288 /nfs/dbraw/zinc/59/82/88/352598288.db2.gz WQVCNBHMBPQGMK-RGOKHQFPSA-N 2 1 182.267 -0.339 10 0 ABAEMP O[C@H]1CC[C@H]1[N@@H+]1CCC[NH2+]CC1 575539230 352598312 /nfs/dbraw/zinc/59/83/12/352598312.db2.gz XEYYRMIXTZPMOA-BDAKNGLRSA-N 2 1 170.256 -0.195 10 0 ABAEMP O[C@H]1CC[C@H]1[N@H+]1CCC[NH2+]CC1 575539230 352598315 /nfs/dbraw/zinc/59/83/15/352598315.db2.gz XEYYRMIXTZPMOA-BDAKNGLRSA-N 2 1 170.256 -0.195 10 0 ABAEMP O[C@@H]1CC[C@@H]1[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 575539173 352598377 /nfs/dbraw/zinc/59/83/77/352598377.db2.gz WQVCNBHMBPQGMK-QCLAVDOMSA-N 2 1 182.267 -0.339 10 0 ABAEMP 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238317456 573247725 /nfs/dbraw/zinc/24/77/25/573247725.db2.gz JAHZEVKKIRIFBW-VHSXEESVSA-N 2 1 183.299 -0.029 10 0 ABAEMP C[C@H](CO)C[N@@H+]1CC[C@H]2C[NH2+]C[C@H]21 686242524 573251862 /nfs/dbraw/zinc/25/18/62/573251862.db2.gz AOJKFNYJVBYWQK-LPEHRKFASA-N 2 1 184.283 -0.092 10 0 ABAEMP C[C@H](CO)C[N@H+]1CC[C@H]2C[NH2+]C[C@H]21 686242524 573251866 /nfs/dbraw/zinc/25/18/66/573251866.db2.gz AOJKFNYJVBYWQK-LPEHRKFASA-N 2 1 184.283 -0.092 10 0 ABAEMP CC[C@@H]([NH2+][C@@H](C)C1C[NH2+]C1)C(N)=O 686242596 573252180 /nfs/dbraw/zinc/25/21/80/573252180.db2.gz DWWLOMNNRAPVLV-POYBYMJQSA-N 2 1 185.271 -0.552 10 0 ABAEMP C[N@H+]1CC[C@@]2(CC[NH2+]C2)[C@@H](O)C1 238329410 573271579 /nfs/dbraw/zinc/27/15/79/573271579.db2.gz WELRRNUDSHSEGJ-DTWKUNHWSA-N 2 1 170.256 -0.338 10 0 ABAEMP C[C@@H]1CO[C@H]([C@@H]2CC[NH2+]C2)[NH2+]1 258272515 573271787 /nfs/dbraw/zinc/27/17/87/573271787.db2.gz BHZSSGVHRHXBKW-BWZBUEFSSA-N 2 1 156.229 -0.070 10 0 ABAEMP C[C@@H]1CO[C@@H]([C@H]2CC[NH2+]C2)[NH2+]1 258272517 573272051 /nfs/dbraw/zinc/27/20/51/573272051.db2.gz BHZSSGVHRHXBKW-CSMHCCOUSA-N 2 1 156.229 -0.070 10 0 ABAEMP CC[N@H+]1C[C@@H](C)[C@@H](NC(=O)C[NH2+]C)C1 308854909 573272070 /nfs/dbraw/zinc/27/20/70/573272070.db2.gz LUKPZNHSZSDKCK-BDAKNGLRSA-N 2 1 199.298 -0.338 10 0 ABAEMP C[N@H+]1CC[C@@]2(CO)C[NH2+]C[C@@H]2C1 238329532 573272169 /nfs/dbraw/zinc/27/21/69/573272169.db2.gz ICWXXVXPTLOOLR-BDAKNGLRSA-N 2 1 170.256 -0.480 10 0 ABAEMP CC[N@H+]1C[C@H](C)[C@H](NC(=O)C[NH2+]C)C1 308854911 573273802 /nfs/dbraw/zinc/27/38/02/573273802.db2.gz LUKPZNHSZSDKCK-DTWKUNHWSA-N 2 1 199.298 -0.338 10 0 ABAEMP CC[N@H+]1C[C@H](C)[C@@H](NC(=O)C[NH2+]C)C1 308854914 573273817 /nfs/dbraw/zinc/27/38/17/573273817.db2.gz LUKPZNHSZSDKCK-IUCAKERBSA-N 2 1 199.298 -0.338 10 0 ABAEMP C[N@@H+](C[C@@](C)(O)C[NH3+])C1CC1 82915581 573274625 /nfs/dbraw/zinc/27/46/25/573274625.db2.gz FBSHPPSOKQGTJS-QMMMGPOBSA-N 2 1 158.245 -0.210 10 0 ABAEMP CC[N@@H+](C)C[C@](C)(O)C[NH3+] 82915564 573274690 /nfs/dbraw/zinc/27/46/90/573274690.db2.gz WAWRZXLSALXEJG-SSDOTTSWSA-N 2 1 146.234 -0.352 10 0 ABAEMP CC[N@@H+](C)CC[C@@H](O)C[NH3+] 82915575 573274746 /nfs/dbraw/zinc/27/47/46/573274746.db2.gz BYOLVPQTKDCOPT-SSDOTTSWSA-N 2 1 146.234 -0.352 10 0 ABAEMP CC[N@@H+]1C[C@@H](NC(=O)C[NH2+]C)[C@H](C)C1 308854917 573274768 /nfs/dbraw/zinc/27/47/68/573274768.db2.gz LUKPZNHSZSDKCK-RKDXNWHRSA-N 2 1 199.298 -0.338 10 0 ABAEMP CC(C)C[N@H+]1CCN[C@@H](C[NH3+])C1 259401659 573276629 /nfs/dbraw/zinc/27/66/29/573276629.db2.gz XSULBYHHCPDQKX-VIFPVBQESA-N 2 1 171.288 -0.125 10 0 ABAEMP CC[N@@H+](C)C[C@@](C)(O)C[NH3+] 82915565 573276632 /nfs/dbraw/zinc/27/66/32/573276632.db2.gz WAWRZXLSALXEJG-ZETCQYMHSA-N 2 1 146.234 -0.352 10 0 ABAEMP NC[C@@H]([NH3+])CNCc1cccnc1 259070818 573294974 /nfs/dbraw/zinc/29/49/74/573294974.db2.gz XKFFKGYDSMNCRJ-SECBINFHSA-N 2 1 180.255 -0.543 10 0 ABAEMP C[N@@H+]1CC[C@H]2C[NH2+]C[C@@]2(CO)C1 238336519 573295911 /nfs/dbraw/zinc/29/59/11/573295911.db2.gz VRBVDLKQANYDRK-IUCAKERBSA-N 2 1 170.256 -0.480 10 0 ABAEMP C[N@H+]1CC[C@H]2C[NH2+]C[C@@]2(CO)C1 238336519 573295918 /nfs/dbraw/zinc/29/59/18/573295918.db2.gz VRBVDLKQANYDRK-IUCAKERBSA-N 2 1 170.256 -0.480 10 0 ABAEMP C[N@H+]1CCn2nc(CC[NH3+])nc2C1 74301733 573302635 /nfs/dbraw/zinc/30/26/35/573302635.db2.gz JWEQJZZPPHDUFC-UHFFFAOYSA-N 2 1 181.243 -0.775 10 0 ABAEMP CC[C@H]([NH3+])[C@H]1C[N@H+](C)CCN1 259409167 573302706 /nfs/dbraw/zinc/30/27/06/573302706.db2.gz MECFOCPHPLNROR-JGVFFNPUSA-N 2 1 157.261 -0.373 10 0 ABAEMP CC[C@@H]([NH3+])[C@@H]1C[N@H+](C)CCN1 259409172 573302733 /nfs/dbraw/zinc/30/27/33/573302733.db2.gz MECFOCPHPLNROR-SFYZADRCSA-N 2 1 157.261 -0.373 10 0 ABAEMP C[N@H+]1CC[C@H]([C@H]2OC[C@@H](C[NH3+])O2)C1 259410083 573302862 /nfs/dbraw/zinc/30/28/62/573302862.db2.gz XTGATSDVJCFQNL-YIZRAAEISA-N 2 1 186.255 -0.362 10 0 ABAEMP C[N@H+]1CC[C@H]([C@@H]2OC[C@@H](C[NH3+])O2)C1 259410073 573303114 /nfs/dbraw/zinc/30/31/14/573303114.db2.gz XTGATSDVJCFQNL-DJLDLDEBSA-N 2 1 186.255 -0.362 10 0 ABAEMP CN(C)CC[NH2+]CN1CC[NH2+]CC1 258624293 573303137 /nfs/dbraw/zinc/30/31/37/573303137.db2.gz JVBJSUKJOKJWPW-UHFFFAOYSA-N 2 1 186.303 -1.000 10 0 ABAEMP C[NH2+]C[C@@H](CO)[C@H]1CC[N@@H+](C)C1 258255457 573313490 /nfs/dbraw/zinc/31/34/90/573313490.db2.gz SVPNICHNTYSNME-IUCAKERBSA-N 2 1 172.272 -0.234 10 0 ABAEMP C[N@@H+]1C[C@@H](O)[C@@]2(CC[NH2+]C2)C1 238345784 573313542 /nfs/dbraw/zinc/31/35/42/573313542.db2.gz RRFQLNQODVDRGI-HTQZYQBOSA-N 2 1 156.229 -0.728 10 0 ABAEMP C[N@H+]1C[C@@H](O)[C@@]2(CC[NH2+]C2)C1 238345784 573313545 /nfs/dbraw/zinc/31/35/45/573313545.db2.gz RRFQLNQODVDRGI-HTQZYQBOSA-N 2 1 156.229 -0.728 10 0 ABAEMP C[NH2+]C[C@H](CO)[C@H]1CC[N@@H+](C)C1 258255454 573313840 /nfs/dbraw/zinc/31/38/40/573313840.db2.gz SVPNICHNTYSNME-DTWKUNHWSA-N 2 1 172.272 -0.234 10 0 ABAEMP C[C@@H]1C[C@@]1(C)[C@H](C[NH3+])[NH2+]CCO 714669595 573314709 /nfs/dbraw/zinc/31/47/09/573314709.db2.gz UPMNWSMRGXORCV-HRDYMLBCSA-N 2 1 172.272 -0.058 10 0 ABAEMP C[N@@H+](CCO)CC[C@H]1CC[NH2+]1 211964956 573315107 /nfs/dbraw/zinc/31/51/07/573315107.db2.gz HEMXZPLMFWJLJQ-MRVPVSSYSA-N 2 1 158.245 -0.338 10 0 ABAEMP C[N@H+]1CCc2n[nH]c(C[NH3+])c2C1 74337226 573324556 /nfs/dbraw/zinc/32/45/56/573324556.db2.gz YMOJBJOMSAUBSC-UHFFFAOYSA-N 2 1 166.228 -0.144 10 0 ABAEMP C[C@@H]1[NH2+]CCN(C[C@@H]2CC[NH2+]C2)C1=O 258304380 573324736 /nfs/dbraw/zinc/32/47/36/573324736.db2.gz WQRFOEHBTYUMSS-DTWKUNHWSA-N 2 1 197.282 -0.584 10 0 ABAEMP C[C@H]1[NH2+]CCN(C[C@H]2CC[NH2+]C2)C1=O 258304378 573324814 /nfs/dbraw/zinc/32/48/14/573324814.db2.gz WQRFOEHBTYUMSS-BDAKNGLRSA-N 2 1 197.282 -0.584 10 0 ABAEMP CC[NH2+]C[C@H](N)[C@@H]1CC[N@@H+](C)C1 259418450 573325068 /nfs/dbraw/zinc/32/50/68/573325068.db2.gz OXUCFIPIINSICP-BDAKNGLRSA-N 2 1 171.288 -0.125 10 0 ABAEMP CN1CCn2c(CC[NH3+])c[nH+]c21 74337208 573325111 /nfs/dbraw/zinc/32/51/11/573325111.db2.gz WKOHWLBOICXAMY-UHFFFAOYSA-N 2 1 166.228 -0.166 10 0 ABAEMP CC(C)(O)CC[NH2+]CC[NH3+] 86235817 573325376 /nfs/dbraw/zinc/32/53/76/573325376.db2.gz FSWQUPMRVIQROO-UHFFFAOYSA-N 2 1 146.234 -0.304 10 0 ABAEMP C[NH+](C)CCN1C(=O)C[NH2+]CC1(C)C 106877258 573326267 /nfs/dbraw/zinc/32/62/67/573326267.db2.gz SQJURKTXQIENCI-UHFFFAOYSA-N 2 1 199.298 -0.242 10 0 ABAEMP CC[NH2+]C[C@@H](N)[C@@H]1CC[N@@H+](C)C1 259418456 573326274 /nfs/dbraw/zinc/32/62/74/573326274.db2.gz OXUCFIPIINSICP-RKDXNWHRSA-N 2 1 171.288 -0.125 10 0 ABAEMP CC[NH2+]C[C@H](N)[C@H]1CC[N@@H+](C)C1 259418454 573328687 /nfs/dbraw/zinc/32/86/87/573328687.db2.gz OXUCFIPIINSICP-IUCAKERBSA-N 2 1 171.288 -0.125 10 0 ABAEMP C[N@@H+]1CCCN(CCNC(N)=[NH2+])C1 238344239 573328946 /nfs/dbraw/zinc/32/89/46/573328946.db2.gz KGSUTSGYKKRBOV-UHFFFAOYSA-N 2 1 185.275 -0.936 10 0 ABAEMP C[N@H+]1CCCN(CCNC(N)=[NH2+])C1 238344239 573328952 /nfs/dbraw/zinc/32/89/52/573328952.db2.gz KGSUTSGYKKRBOV-UHFFFAOYSA-N 2 1 185.275 -0.936 10 0 ABAEMP Nc1nc(N[C@H]2CC[NH2+]C2)cc[nH+]1 143619342 573329233 /nfs/dbraw/zinc/32/92/33/573329233.db2.gz GHNOFPTUISNCFA-LURJTMIESA-N 2 1 179.227 -0.167 10 0 ABAEMP C[N@H+]1CC[C@H](N2CC([NH3+])C2)C1 74342650 573331541 /nfs/dbraw/zinc/33/15/41/573331541.db2.gz DVUKDSAOLNQPSR-QMMMGPOBSA-N 2 1 155.245 -0.667 10 0 ABAEMP Nc1nc(N2CC[C@@H]([NH3+])C2)cc[nH+]1 143621716 573334362 /nfs/dbraw/zinc/33/43/62/573334362.db2.gz ZIKWAUKIYPBDJB-ZCFIWIBFSA-N 2 1 179.227 -0.404 10 0 ABAEMP C[C@H]([NH2+]C[C@@H](C)C[NH+](C)C)C(N)=O 308352879 573342160 /nfs/dbraw/zinc/34/21/60/573342160.db2.gz ZHNRVEZNAKWNLL-SFYZADRCSA-N 2 1 187.287 -0.353 10 0 ABAEMP COCCC[N@H+]1C[C@H]2[C@H]([NH3+])[C@H]2C1 259089594 573342434 /nfs/dbraw/zinc/34/24/34/573342434.db2.gz DCVDCFQGCLGQEF-BRPSZJMVSA-N 2 1 170.256 -0.088 10 0 ABAEMP CN1CC2C[N@@H+](C)CC2(C[NH3+])C1 238356787 573342543 /nfs/dbraw/zinc/34/25/43/573342543.db2.gz SVIDKGRJHOHXDU-UHFFFAOYSA-N 3 1 169.272 -0.562 10 0 ABAEMP C[C@H](C[NH2+][C@H](C)C(N)=O)C[NH+](C)C 308352877 573342765 /nfs/dbraw/zinc/34/27/65/573342765.db2.gz ZHNRVEZNAKWNLL-HTQZYQBOSA-N 2 1 187.287 -0.353 10 0 ABAEMP N[C@H](CCO)C[NH+]1CCCC1 82988282 573348530 /nfs/dbraw/zinc/34/85/30/573348530.db2.gz 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CN1CC[C@@H]([NH2+]C2CC([NH3+])C2)C1 87651747 573995610 /nfs/dbraw/zinc/99/56/10/573995610.db2.gz MXVGJSFALYVLFR-QJAFJHJLSA-N 2 1 169.272 -0.230 10 0 ABAEMP CN(C)CC[NH2+]C1CC([NH3+])C1 87651015 573995693 /nfs/dbraw/zinc/99/56/93/573995693.db2.gz OVSKWDOYSNJXGT-UHFFFAOYSA-N 2 1 157.261 -0.373 10 0 ABAEMP NC(=O)[C@@H]1CCCC[N@@H+]1C1CC([NH3+])C1 87653366 574001267 /nfs/dbraw/zinc/00/12/67/574001267.db2.gz OLRHCIAYANYUHA-HACHORDNSA-N 2 1 197.282 -0.184 10 0 ABAEMP NC(=O)[C@@H]1CCCC[N@H+]1C1CC([NH3+])C1 87653366 574001270 /nfs/dbraw/zinc/00/12/70/574001270.db2.gz OLRHCIAYANYUHA-HACHORDNSA-N 2 1 197.282 -0.184 10 0 ABAEMP [NH3+]C[C@H](O)[C@H]([NH3+])c1ccc[nH]1 259591829 574001410 /nfs/dbraw/zinc/00/14/10/574001410.db2.gz WQZOZJWEOYSDTO-NKWVEPMBSA-N 2 1 155.201 -0.666 10 0 ABAEMP [NH3+]C[C@@H](O)[C@H]([NH3+])c1ccc[nH]1 259591830 574001449 /nfs/dbraw/zinc/00/14/49/574001449.db2.gz WQZOZJWEOYSDTO-RNFRBKRXSA-N 2 1 155.201 -0.666 10 0 ABAEMP Nc1cc([C@@H]2COCC[NH2+]2)cc(N)n1 104506759 574018720 /nfs/dbraw/zinc/01/87/20/574018720.db2.gz YOXVPKSOJGFNCV-ZETCQYMHSA-N 2 1 194.238 -0.093 10 0 ABAEMP NC[C@@H]([NH3+])c1cncc(N)c1 104506155 574020710 /nfs/dbraw/zinc/02/07/10/574020710.db2.gz DWOFOGSHZRKSDN-SSDOTTSWSA-N 2 1 152.201 -0.378 10 0 ABAEMP NC[C@@H]([NH3+])c1ccc(C=O)nc1 104506802 574020833 /nfs/dbraw/zinc/02/08/33/574020833.db2.gz DTKDSWWJUTYBKK-MRVPVSSYSA-N 2 1 165.196 -0.147 10 0 ABAEMP C[N@H+]1CC[C@H](C(=O)NC2C[NH2+]C2)C1 85255870 574020934 /nfs/dbraw/zinc/02/09/34/574020934.db2.gz NPCOKXFUPCZYLZ-ZETCQYMHSA-N 2 1 183.255 -0.974 10 0 ABAEMP Nc1cc[nH+]c([C@H](N)CO)c1 104514975 574023640 /nfs/dbraw/zinc/02/36/40/574023640.db2.gz DLMCBYGDBHYJRH-ZCFIWIBFSA-N 2 1 153.185 -0.344 10 0 ABAEMP N[C@@H]1C[C@H]([NH3+])C[C@H]([NH3+])C1 104510453 574023852 /nfs/dbraw/zinc/02/38/52/574023852.db2.gz UYAUGHKQCCCFDK-KXGDERBTSA-N 2 1 129.207 -0.848 10 0 ABAEMP [NH3+]CCC[C@@H]([NH3+])C[NH3+] 112989292 574045069 /nfs/dbraw/zinc/04/50/69/574045069.db2.gz LWHMWTVYYKNHQA-RXMQYKEDSA-N 3 1 117.196 -0.989 10 0 ABAEMP [NH3+][C@H]1C[NH2+]C[C@@H]1c1ncc[nH]1 675062689 538450638 /nfs/dbraw/zinc/45/06/38/538450638.db2.gz KTOHQFUVUXXPDT-WDSKDSINSA-N 2 1 152.201 -0.576 10 0 ABAEMP [NH3+]CC(=O)N1CC[NH2+]C[C@@H]1C(F)F 306712193 629668841 /nfs/dbraw/zinc/66/88/41/629668841.db2.gz OJPMIRCPAPHLAJ-RXMQYKEDSA-N 2 1 193.197 -0.989 10 0 ABAEMP [NH3+]CC(=O)N1CC[NH2+]C[C@H]1C(F)F 306712194 629669201 /nfs/dbraw/zinc/66/92/01/629669201.db2.gz OJPMIRCPAPHLAJ-YFKPBYRVSA-N 2 1 193.197 -0.989 10 0 ABAEMP NC(=O)[C@H]1CC[N@H+]1CC[C@@H]1CC[NH2+]C1 757146240 629697964 /nfs/dbraw/zinc/69/79/64/629697964.db2.gz POXZEHCPGIMHOV-DTWKUNHWSA-N 2 1 197.282 -0.454 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1CC[C@H]1CC[NH2+]C1 757146231 629699569 /nfs/dbraw/zinc/69/95/69/629699569.db2.gz POXZEHCPGIMHOV-BDAKNGLRSA-N 2 1 197.282 -0.454 10 0 ABAEMP [NH3+][C@@H]1CC[C@H](C[N@H+]2CCNC(=O)C2)C1 306405131 629700484 /nfs/dbraw/zinc/70/04/84/629700484.db2.gz VBKAZKFABHXKMV-DTWKUNHWSA-N 2 1 197.282 -0.454 10 0 ABAEMP NC(=O)[C@@H]1CC[N@@H+]1[C@H]1CCC[C@@H]([NH3+])C1 757155202 629710653 /nfs/dbraw/zinc/71/06/53/629710653.db2.gz FIBFDQWSMVFXGL-VGMNWLOBSA-N 2 1 197.282 -0.184 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1[C@H]1CCC[C@@H]([NH3+])C1 757155202 629710665 /nfs/dbraw/zinc/71/06/65/629710665.db2.gz FIBFDQWSMVFXGL-VGMNWLOBSA-N 2 1 197.282 -0.184 10 0 ABAEMP NC(=O)[C@@H]1CC[N@@H+]1[C@@H]1CCC[C@@H]([NH3+])C1 757155200 629714335 /nfs/dbraw/zinc/71/43/35/629714335.db2.gz FIBFDQWSMVFXGL-HLTSFMKQSA-N 2 1 197.282 -0.184 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1[C@@H]1CCC[C@H]([NH3+])C1 757155203 629712742 /nfs/dbraw/zinc/71/27/42/629712742.db2.gz FIBFDQWSMVFXGL-YIZRAAEISA-N 2 1 197.282 -0.184 10 0 ABAEMP NC(=O)[C@@H]1CC[N@@H+]1[C@@H]1CCC[C@H]([NH3+])C1 757155203 629712737 /nfs/dbraw/zinc/71/27/37/629712737.db2.gz FIBFDQWSMVFXGL-YIZRAAEISA-N 2 1 197.282 -0.184 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1[C@@H]1CCC[C@@H]([NH3+])C1 757155200 629714344 /nfs/dbraw/zinc/71/43/44/629714344.db2.gz FIBFDQWSMVFXGL-HLTSFMKQSA-N 2 1 197.282 -0.184 10 0 ABAEMP NC(=O)[C@@H]1CC[N@@H+]1[C@H]1CCC[C@H]([NH3+])C1 757155197 629714878 /nfs/dbraw/zinc/71/48/78/629714878.db2.gz FIBFDQWSMVFXGL-CIUDSAMLSA-N 2 1 197.282 -0.184 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1[C@H]1CCC[C@H]([NH3+])C1 757155197 629714888 /nfs/dbraw/zinc/71/48/88/629714888.db2.gz FIBFDQWSMVFXGL-CIUDSAMLSA-N 2 1 197.282 -0.184 10 0 ABAEMP NC(=O)[C@H]1CC[N@H+]1CCC1C[NH2+]C1 757156353 629716286 /nfs/dbraw/zinc/71/62/86/629716286.db2.gz KGGVNMJAGRCONR-MRVPVSSYSA-N 2 1 183.255 -0.845 10 0 ABAEMP NC(=O)[C@H]1CC[N@H+]1[C@@H]1CC[C@@H](C[NH3+])C1 757155106 629716363 /nfs/dbraw/zinc/71/63/63/629716363.db2.gz CVCAMBZHXWUXAL-IWSPIJDZSA-N 2 1 197.282 -0.327 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1C1CCC([NH3+])CC1 757155830 629716678 /nfs/dbraw/zinc/71/66/78/629716678.db2.gz HXQAFVXOFGGWSB-HACHORDNSA-N 2 1 197.282 -0.184 10 0 ABAEMP NC(=O)[C@H]1CC[N@H+]1C1CCC([NH3+])CC1 757155823 629717141 /nfs/dbraw/zinc/71/71/41/629717141.db2.gz HXQAFVXOFGGWSB-AMDVSUOASA-N 2 1 197.282 -0.184 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1CCC1C[NH2+]C1 757156354 629717335 /nfs/dbraw/zinc/71/73/35/629717335.db2.gz KGGVNMJAGRCONR-QMMMGPOBSA-N 2 1 183.255 -0.845 10 0 ABAEMP NC(=O)[C@H]1CC[N@H+]1[C@H]1CC[C@@H](C[NH3+])C1 757155105 629717371 /nfs/dbraw/zinc/71/73/71/629717371.db2.gz CVCAMBZHXWUXAL-HRDYMLBCSA-N 2 1 197.282 -0.327 10 0 ABAEMP COC(=O)C[C@](C)([NH3+])[C@@H](C)[NH3+] 757159705 629717774 /nfs/dbraw/zinc/71/77/74/629717774.db2.gz USFGNOOSLDTAAM-VDTYLAMSSA-N 2 1 160.217 -0.386 10 0 ABAEMP COC(=O)C[C@](C)([NH3+])[C@H](C)[NH3+] 757159702 629718029 /nfs/dbraw/zinc/71/80/29/629718029.db2.gz USFGNOOSLDTAAM-FSPLSTOPSA-N 2 1 160.217 -0.386 10 0 ABAEMP COC(=O)C[C@@](C)([NH3+])[C@H](C)[NH3+] 757159700 629719012 /nfs/dbraw/zinc/71/90/12/629719012.db2.gz USFGNOOSLDTAAM-CAHLUQPWSA-N 2 1 160.217 -0.386 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1[C@H]1CC[C@@H](C[NH3+])C1 757155107 629720158 /nfs/dbraw/zinc/72/01/58/629720158.db2.gz CVCAMBZHXWUXAL-VGMNWLOBSA-N 2 1 197.282 -0.327 10 0 ABAEMP COC(=O)C[C@@](C)([NH3+])[C@@H](C)[NH3+] 757159703 629720609 /nfs/dbraw/zinc/72/06/09/629720609.db2.gz USFGNOOSLDTAAM-IYSWYEEDSA-N 2 1 160.217 -0.386 10 0 ABAEMP NC(=O)[C@@H]1CC[N@H+]1[C@@H]1CC[C@@H](C[NH3+])C1 757155104 629721229 /nfs/dbraw/zinc/72/12/29/629721229.db2.gz CVCAMBZHXWUXAL-HLTSFMKQSA-N 2 1 197.282 -0.327 10 0 ABAEMP COC(=O)[C@@H]1C[NH2+]C[C@@]12CC[N@H+](C)C2 757183699 629723148 /nfs/dbraw/zinc/72/31/48/629723148.db2.gz FLMVQTVTTVIZHT-WCBMZHEXSA-N 2 1 198.266 -0.299 10 0 ABAEMP COC(=O)[C@@H]1C[NH2+]C[C@@]12CC[N@@H+](C)C2 757183699 629723154 /nfs/dbraw/zinc/72/31/54/629723154.db2.gz FLMVQTVTTVIZHT-WCBMZHEXSA-N 2 1 198.266 -0.299 10 0 ABAEMP COC(=O)[C@@H]1C[NH2+]C[C@]12CC[N@H+](C)C2 757183700 629723279 /nfs/dbraw/zinc/72/32/79/629723279.db2.gz FLMVQTVTTVIZHT-WPRPVWTQSA-N 2 1 198.266 -0.299 10 0 ABAEMP COC(=O)[C@@H]1C[NH2+]C[C@]12CC[N@@H+](C)C2 757183700 629723289 /nfs/dbraw/zinc/72/32/89/629723289.db2.gz FLMVQTVTTVIZHT-WPRPVWTQSA-N 2 1 198.266 -0.299 10 0 ABAEMP COC(=O)[C@H]1C[NH2+]C[C@]12CC[N@H+](C)C2 757183698 629725750 /nfs/dbraw/zinc/72/57/50/629725750.db2.gz FLMVQTVTTVIZHT-SCZZXKLOSA-N 2 1 198.266 -0.299 10 0 ABAEMP COC(=O)[C@H]1C[NH2+]C[C@]12CC[N@@H+](C)C2 757183698 629725758 /nfs/dbraw/zinc/72/57/58/629725758.db2.gz FLMVQTVTTVIZHT-SCZZXKLOSA-N 2 1 198.266 -0.299 10 0 ABAEMP C[N@H+]1CC[C@@H](CNC(=O)[C@@H]2C[C@@H]2[NH3+])C1 50459353 629819463 /nfs/dbraw/zinc/81/94/63/629819463.db2.gz BMDYANHVUQEHHD-YIZRAAEISA-N 2 1 197.282 -0.599 10 0 ABAEMP C[N@H+]1CCC[C@@H](NC(=O)[C@@H]2C[C@@H]2[NH3+])C1 50464488 629819659 /nfs/dbraw/zinc/81/96/59/629819659.db2.gz QPUAIVCSASJXIG-HLTSFMKQSA-N 2 1 197.282 -0.456 10 0 ABAEMP C[N@H+]1CC[C@H](CNC(=O)[C@@H]2C[C@@H]2[NH3+])C1 50459351 629819746 /nfs/dbraw/zinc/81/97/46/629819746.db2.gz BMDYANHVUQEHHD-HLTSFMKQSA-N 2 1 197.282 -0.599 10 0 ABAEMP C[N@H+]1CCC[C@H](NC(=O)[C@@H]2C[C@@H]2[NH3+])C1 50464486 629820621 /nfs/dbraw/zinc/82/06/21/629820621.db2.gz QPUAIVCSASJXIG-YIZRAAEISA-N 2 1 197.282 -0.456 10 0 ABAEMP CC[N@@H+](C)C[C@H](O)Cn1cc[nH+]c1N 702431172 629951897 /nfs/dbraw/zinc/95/18/97/629951897.db2.gz ORIFOJHCPYNGAY-QMMMGPOBSA-N 2 1 198.270 -0.222 10 0 ABAEMP CC[N@@H+](C)C[C@@H](O)Cn1cc[nH+]c1N 702431167 629954635 /nfs/dbraw/zinc/95/46/35/629954635.db2.gz ORIFOJHCPYNGAY-MRVPVSSYSA-N 2 1 198.270 -0.222 10 0 ABAEMP [NH3+][C@H]1C[C@@H]([NH2+][C@H]2CNOC2)C12CCC2 925866222 630063170 /nfs/dbraw/zinc/06/31/70/630063170.db2.gz UROQPBRMBSGPLN-XHNCKOQMSA-N 2 1 197.282 -0.251 10 0 ABAEMP C[C@H]1CC[NH2+]CC[C@@H]1[NH2+][C@H]1CNOC1 925864884 630063227 /nfs/dbraw/zinc/06/32/27/630063227.db2.gz BZYHGWJFUJSOOC-GUBZILKMSA-N 2 1 199.298 -0.133 10 0 ABAEMP C1C[NH2+]CC[C@@H]([NH2+][C@H]2CNOC2)C1 925867453 630063328 /nfs/dbraw/zinc/06/33/28/630063328.db2.gz SWAFVGZDQYNCMW-IUCAKERBSA-N 2 1 185.271 -0.379 10 0 ABAEMP [NH3+][C@@H]1C[C@@H]([NH2+][C@H]2CNOC2)C12CCC2 925866221 630063694 /nfs/dbraw/zinc/06/36/94/630063694.db2.gz UROQPBRMBSGPLN-DJLDLDEBSA-N 2 1 197.282 -0.251 10 0 ABAEMP C[C@H]1CC[NH2+]CC[C@H]1[NH2+][C@H]1CNOC1 925864887 630063791 /nfs/dbraw/zinc/06/37/91/630063791.db2.gz BZYHGWJFUJSOOC-LPEHRKFASA-N 2 1 199.298 -0.133 10 0 ABAEMP C[C@@H]([NH2+][C@H]1CNOC1)C1C[NH2+]C1 925865238 630064185 /nfs/dbraw/zinc/06/41/85/630064185.db2.gz FHCUXNPRAHYMOK-SVRRBLITSA-N 2 1 171.244 -0.913 10 0 ABAEMP C[C@@H]1CC[NH2+]CC[C@@H]1[NH2+][C@H]1CNOC1 925864888 630064455 /nfs/dbraw/zinc/06/44/55/630064455.db2.gz BZYHGWJFUJSOOC-UTLUCORTSA-N 2 1 199.298 -0.133 10 0 ABAEMP [NH3+][C@H]1C[C@H]([NH2+][C@H]2CNOC2)C12CCC2 925866220 630065293 /nfs/dbraw/zinc/06/52/93/630065293.db2.gz UROQPBRMBSGPLN-CIUDSAMLSA-N 2 1 197.282 -0.251 10 0 ABAEMP [NH3+][C@@H]1C[C@H]([NH2+][C@H]2CNOC2)C12CCC2 925866223 630064740 /nfs/dbraw/zinc/06/47/40/630064740.db2.gz UROQPBRMBSGPLN-YIZRAAEISA-N 2 1 197.282 -0.251 10 0 ABAEMP C[C@H]([NH2+][C@H]1CNOC1)C1C[NH2+]C1 925865239 630064817 /nfs/dbraw/zinc/06/48/17/630064817.db2.gz FHCUXNPRAHYMOK-XPUUQOCRSA-N 2 1 171.244 -0.913 10 0 ABAEMP C[C@@H]1CC[NH2+]CC[C@H]1[NH2+][C@H]1CNOC1 925864886 630065052 /nfs/dbraw/zinc/06/50/52/630065052.db2.gz BZYHGWJFUJSOOC-KXUCPTDWSA-N 2 1 199.298 -0.133 10 0 ABAEMP C1C[NH2+]CC[C@H]([NH2+][C@H]2CNOC2)C1 925867451 630065142 /nfs/dbraw/zinc/06/51/42/630065142.db2.gz SWAFVGZDQYNCMW-BDAKNGLRSA-N 2 1 185.271 -0.379 10 0 ABAEMP C[C@H]1C(=O)NCCC[N@H+]1CCC[NH3+] 108338748 630074031 /nfs/dbraw/zinc/07/40/31/630074031.db2.gz MXHNCWMOHLOYOP-QMMMGPOBSA-N 2 1 185.271 -0.454 10 0 ABAEMP C[C@H]1C(=O)NCCC[N@@H+]1CCC[NH3+] 108338748 630074033 /nfs/dbraw/zinc/07/40/33/630074033.db2.gz MXHNCWMOHLOYOP-QMMMGPOBSA-N 2 1 185.271 -0.454 10 0 ABAEMP CN1CC[NH+]=C1NC[C@H]1CCC[N@H+]1C 306708611 630129537 /nfs/dbraw/zinc/12/95/37/630129537.db2.gz OZHAYAOMANXSGZ-SECBINFHSA-N 2 1 196.298 -0.028 10 0 ABAEMP CN1CC[NH+]=C1NC[C@@H]1CCC[N@H+]1C 306708617 630130703 /nfs/dbraw/zinc/13/07/03/630130703.db2.gz OZHAYAOMANXSGZ-VIFPVBQESA-N 2 1 196.298 -0.028 10 0 ABAEMP C[NH+](C)CC(=O)NC12CC[NH+](CC1)C2 913629116 630754948 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/nfs/dbraw/zinc/93/61/49/537936149.db2.gz SLEFKCYEANLMFX-UHFFFAOYSA-N 2 1 169.228 -0.014 10 0 ABAEMP C[NH2+]CCC1=[NH+]CCN1C(C)=O 725272947 537936676 /nfs/dbraw/zinc/93/66/76/537936676.db2.gz URCYGOMPQQPQJH-UHFFFAOYSA-N 2 1 169.228 -0.144 10 0 ABAEMP C[C@H](CO)C[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 160927276 538053001 /nfs/dbraw/zinc/05/30/01/538053001.db2.gz JPAYYLPHXSAEBG-LPEHRKFASA-N 2 1 184.283 -0.234 10 0 ABAEMP C[C@@H](CO)C[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 160927387 538056217 /nfs/dbraw/zinc/05/62/17/538056217.db2.gz JPAYYLPHXSAEBG-BBBLOLIVSA-N 2 1 184.283 -0.234 10 0 ABAEMP CN(C(=O)C[NH3+])[C@@H]1CC[N@H+](C2CC2)C1 212173619 538188118 /nfs/dbraw/zinc/18/81/18/538188118.db2.gz XYZUXNGOQDZNGO-SECBINFHSA-N 2 1 197.282 -0.360 10 0 ABAEMP CN(C(=O)C[NH3+])[C@H]1CC[N@H+](C2CC2)C1 212173689 538188509 /nfs/dbraw/zinc/18/85/09/538188509.db2.gz XYZUXNGOQDZNGO-VIFPVBQESA-N 2 1 197.282 -0.360 10 0 ABAEMP CCC(=O)NCC[NH+]1CCC([NH3+])CC1 321298700 538324487 /nfs/dbraw/zinc/32/44/87/538324487.db2.gz JNOFXWBATKCZOO-UHFFFAOYSA-N 2 1 199.298 -0.064 10 0 ABAEMP COCC[N@H+]1CC[C@](O)(CC[NH3+])C1 328456169 538325378 /nfs/dbraw/zinc/32/53/78/538325378.db2.gz FLBQBMFXCCMHOI-SECBINFHSA-N 2 1 188.271 -0.582 10 0 ABAEMP COCC[N@H+]1CC[C@@](O)(CC[NH3+])C1 328456171 538326893 /nfs/dbraw/zinc/32/68/93/538326893.db2.gz FLBQBMFXCCMHOI-VIFPVBQESA-N 2 1 188.271 -0.582 10 0 ABAEMP C[NH+](C)C1CN(CC(F)(F)C[NH3+])C1 382234228 538428943 /nfs/dbraw/zinc/42/89/43/538428943.db2.gz ZGHRGGUPABYDFF-UHFFFAOYSA-N 2 1 193.241 -0.174 10 0 ABAEMP COC(=O)C[NH2+]C[C@@H]1CC[C@H]([NH3+])C1 669384887 538446802 /nfs/dbraw/zinc/44/68/02/538446802.db2.gz LRKLQQLSQABPLJ-SFYZADRCSA-N 2 1 186.255 -0.124 10 0 ABAEMP [NH3+][C@H]1C[C@H](C[NH+]2CCNCC2)C1 675054176 538448524 /nfs/dbraw/zinc/44/85/24/538448524.db2.gz QEMPUBISQXWDOM-KYZUINATSA-N 2 1 169.272 -0.371 10 0 ABAEMP Cc1cc([C@@H]2C[NH2+]C[C@@H]2[NH3+])n(C)n1 675063089 538450411 /nfs/dbraw/zinc/45/04/11/538450411.db2.gz YLSQQBDAANXHFW-SFYZADRCSA-N 2 1 180.255 -0.257 10 0 ABAEMP Cc1c[nH]c([C@@H]2C[NH2+]C[C@H]2[NH3+])n1 675062347 538449772 /nfs/dbraw/zinc/44/97/72/538449772.db2.gz CITBWGXSZKZQDE-RNFRBKRXSA-N 2 1 166.228 -0.268 10 0 ABAEMP Cc1c[nH]c([C@H]2C[NH2+]C[C@H]2[NH3+])n1 675062346 538449778 /nfs/dbraw/zinc/44/97/78/538449778.db2.gz CITBWGXSZKZQDE-NKWVEPMBSA-N 2 1 166.228 -0.268 10 0 ABAEMP Cc1c[nH]c([C@H]2C[NH2+]C[C@@H]2[NH3+])n1 675062341 538449780 /nfs/dbraw/zinc/44/97/80/538449780.db2.gz CITBWGXSZKZQDE-BQBZGAKWSA-N 2 1 166.228 -0.268 10 0 ABAEMP Cn1cc([C@H]2C[NH2+]C[C@H]2[NH3+])cn1 675062496 538449817 /nfs/dbraw/zinc/44/98/17/538449817.db2.gz GYKMAHFOPZFFOX-HTQZYQBOSA-N 2 1 166.228 -0.566 10 0 ABAEMP CCn1nccc1[C@H]1C[NH2+]C[C@@H]1[NH3+] 675062535 538449867 /nfs/dbraw/zinc/44/98/67/538449867.db2.gz HRDQIWFYIBLBFR-YUMQZZPRSA-N 2 1 180.255 -0.083 10 0 ABAEMP CCn1nccc1[C@H]1C[NH2+]C[C@H]1[NH3+] 675062533 538449925 /nfs/dbraw/zinc/44/99/25/538449925.db2.gz HRDQIWFYIBLBFR-JGVFFNPUSA-N 2 1 180.255 -0.083 10 0 ABAEMP Cn1cc([C@@H]2C[NH2+]C[C@H]2[NH3+])cn1 675062499 538449937 /nfs/dbraw/zinc/44/99/37/538449937.db2.gz GYKMAHFOPZFFOX-JGVFFNPUSA-N 2 1 166.228 -0.566 10 0 ABAEMP Cc1c[nH]c([C@@H]2C[NH2+]C[C@@H]2[NH3+])n1 675062348 538449956 /nfs/dbraw/zinc/44/99/56/538449956.db2.gz CITBWGXSZKZQDE-RQJHMYQMSA-N 2 1 166.228 -0.268 10 0 ABAEMP Cn1cc([C@H]2C[NH2+]C[C@@H]2[NH3+])cn1 675062500 538449970 /nfs/dbraw/zinc/44/99/70/538449970.db2.gz GYKMAHFOPZFFOX-SFYZADRCSA-N 2 1 166.228 -0.566 10 0 ABAEMP Cn1cc([C@@H]2C[NH2+]C[C@@H]2[NH3+])cn1 675062501 538449997 /nfs/dbraw/zinc/44/99/97/538449997.db2.gz GYKMAHFOPZFFOX-YUMQZZPRSA-N 2 1 166.228 -0.566 10 0 ABAEMP CCn1nccc1[C@@H]1C[NH2+]C[C@H]1[NH3+] 675062532 538450138 /nfs/dbraw/zinc/45/01/38/538450138.db2.gz HRDQIWFYIBLBFR-HTQZYQBOSA-N 2 1 180.255 -0.083 10 0 ABAEMP CCn1nccc1[C@@H]1C[NH2+]C[C@@H]1[NH3+] 675062534 538450146 /nfs/dbraw/zinc/45/01/46/538450146.db2.gz HRDQIWFYIBLBFR-SFYZADRCSA-N 2 1 180.255 -0.083 10 0 ABAEMP Cc1nn(C)cc1[C@H]1C[NH2+]C[C@H]1[NH3+] 675062745 538450233 /nfs/dbraw/zinc/45/02/33/538450233.db2.gz NQDMQTYBESPNGY-VXNVDRBHSA-N 2 1 180.255 -0.257 10 0 ABAEMP Cc1nn(C)cc1[C@H]1C[NH2+]C[C@@H]1[NH3+] 675062742 538450242 /nfs/dbraw/zinc/45/02/42/538450242.db2.gz NQDMQTYBESPNGY-APPZFPTMSA-N 2 1 180.255 -0.257 10 0 ABAEMP CCn1ccnc1[C@H]1C[NH2+]C[C@H]1[NH3+] 675062683 538450249 /nfs/dbraw/zinc/45/02/49/538450249.db2.gz KQVZYLHQOHPMCO-JGVFFNPUSA-N 2 1 180.255 -0.083 10 0 ABAEMP CCn1cc([C@@H]2C[NH2+]C[C@H]2[NH3+])cn1 675062738 538450259 /nfs/dbraw/zinc/45/02/59/538450259.db2.gz NNYQZTWBUCNRJT-DTWKUNHWSA-N 2 1 180.255 -0.083 10 0 ABAEMP CCn1cc([C@@H]2C[NH2+]C[C@@H]2[NH3+])cn1 675062739 538450261 /nfs/dbraw/zinc/45/02/61/538450261.db2.gz NNYQZTWBUCNRJT-IUCAKERBSA-N 2 1 180.255 -0.083 10 0 ABAEMP [NH3+][C@H]1C[NH2+]C[C@H]1c1ncc[nH]1 675062688 538450263 /nfs/dbraw/zinc/45/02/63/538450263.db2.gz KTOHQFUVUXXPDT-RITPCOANSA-N 2 1 152.201 -0.576 10 0 ABAEMP Cc1cc([C@@H]2C[NH2+]C[C@H]2[NH3+])n(C)n1 675063087 538450294 /nfs/dbraw/zinc/45/02/94/538450294.db2.gz YLSQQBDAANXHFW-HTQZYQBOSA-N 2 1 180.255 -0.257 10 0 ABAEMP Cc1nn(C)cc1[C@@H]1C[NH2+]C[C@H]1[NH3+] 675062744 538450299 /nfs/dbraw/zinc/45/02/99/538450299.db2.gz NQDMQTYBESPNGY-IONNQARKSA-N 2 1 180.255 -0.257 10 0 ABAEMP [NH3+][C@@H]1C[NH2+]C[C@H]1c1ncc[nH]1 675062687 538450331 /nfs/dbraw/zinc/45/03/31/538450331.db2.gz KTOHQFUVUXXPDT-PHDIDXHHSA-N 2 1 152.201 -0.576 10 0 ABAEMP CCn1cc([C@H]2C[NH2+]C[C@H]2[NH3+])cn1 675062740 538450443 /nfs/dbraw/zinc/45/04/43/538450443.db2.gz NNYQZTWBUCNRJT-RKDXNWHRSA-N 2 1 180.255 -0.083 10 0 ABAEMP [NH3+][C@@H]1C[NH2+]CC12CCOCC2 675062670 538450482 /nfs/dbraw/zinc/45/04/82/538450482.db2.gz KGXOMZLRVSFMGZ-SSDOTTSWSA-N 2 1 156.229 -0.286 10 0 ABAEMP CCn1ccnc1[C@@H]1C[NH2+]C[C@H]1[NH3+] 675062682 538450548 /nfs/dbraw/zinc/45/05/48/538450548.db2.gz KQVZYLHQOHPMCO-HTQZYQBOSA-N 2 1 180.255 -0.083 10 0 ABAEMP Cc1nn(C)cc1[C@@H]1C[NH2+]C[C@@H]1[NH3+] 675062743 538450559 /nfs/dbraw/zinc/45/05/59/538450559.db2.gz NQDMQTYBESPNGY-CBAPKCEASA-N 2 1 180.255 -0.257 10 0 ABAEMP Cc1cc([C@H]2C[NH2+]C[C@@H]2[NH3+])n(C)n1 675063090 538450568 /nfs/dbraw/zinc/45/05/68/538450568.db2.gz YLSQQBDAANXHFW-YUMQZZPRSA-N 2 1 180.255 -0.257 10 0 ABAEMP CCn1ccnc1[C@H]1C[NH2+]C[C@@H]1[NH3+] 675062685 538450579 /nfs/dbraw/zinc/45/05/79/538450579.db2.gz KQVZYLHQOHPMCO-YUMQZZPRSA-N 2 1 180.255 -0.083 10 0 ABAEMP Cc1cc([C@H]2C[NH2+]C[C@H]2[NH3+])n(C)n1 675063088 538450631 /nfs/dbraw/zinc/45/06/31/538450631.db2.gz YLSQQBDAANXHFW-JGVFFNPUSA-N 2 1 180.255 -0.257 10 0 ABAEMP C[NH+]1CCC2(CC1)C[NH2+]C[C@@H]2[NH3+] 675062922 538450609 /nfs/dbraw/zinc/45/06/09/538450609.db2.gz URTQRRKFDHLDCK-QMMMGPOBSA-N 3 1 169.272 -0.371 10 0 ABAEMP [NH3+][C@@H]1C[NH2+]C[C@@H]1c1ncc[nH]1 675062686 538450615 /nfs/dbraw/zinc/45/06/15/538450615.db2.gz KTOHQFUVUXXPDT-NTSWFWBYSA-N 2 1 152.201 -0.576 10 0 ABAEMP [NH3+][C@H]1C[NH2+]CC12CCOCC2 675062671 538450657 /nfs/dbraw/zinc/45/06/57/538450657.db2.gz KGXOMZLRVSFMGZ-ZETCQYMHSA-N 2 1 156.229 -0.286 10 0 ABAEMP CCn1ccnc1[C@@H]1C[NH2+]C[C@@H]1[NH3+] 675062684 538450740 /nfs/dbraw/zinc/45/07/40/538450740.db2.gz KQVZYLHQOHPMCO-SFYZADRCSA-N 2 1 180.255 -0.083 10 0 ABAEMP CCn1cc([C@H]2C[NH2+]C[C@@H]2[NH3+])cn1 675062737 538450743 /nfs/dbraw/zinc/45/07/43/538450743.db2.gz NNYQZTWBUCNRJT-BDAKNGLRSA-N 2 1 180.255 -0.083 10 0 ABAEMP C[NH+]1CCC2(CC1)C[NH2+]C[C@H]2[NH3+] 675062921 538450747 /nfs/dbraw/zinc/45/07/47/538450747.db2.gz URTQRRKFDHLDCK-MRVPVSSYSA-N 3 1 169.272 -0.371 10 0 ABAEMP C[N@@H+]1CCO[C@@H](Cn2cc[nH+]c2N)C1 234365881 541324729 /nfs/dbraw/zinc/32/47/29/541324729.db2.gz KKIXATHJPJBJPF-MRVPVSSYSA-N 2 1 196.254 -0.204 10 0 ABAEMP C[N@H+]1CCO[C@@H](Cn2cc[nH+]c2N)C1 234365881 541324735 /nfs/dbraw/zinc/32/47/35/541324735.db2.gz KKIXATHJPJBJPF-MRVPVSSYSA-N 2 1 196.254 -0.204 10 0 ABAEMP C[N@@H+]1CCO[C@H](Cn2cc[nH+]c2N)C1 234334473 541325311 /nfs/dbraw/zinc/32/53/11/541325311.db2.gz KKIXATHJPJBJPF-QMMMGPOBSA-N 2 1 196.254 -0.204 10 0 ABAEMP C[N@H+]1CCO[C@H](Cn2cc[nH+]c2N)C1 234334473 541325313 /nfs/dbraw/zinc/32/53/13/541325313.db2.gz KKIXATHJPJBJPF-QMMMGPOBSA-N 2 1 196.254 -0.204 10 0 ABAEMP O[C@H]1CC[NH2+]C[C@H]1NCC1CC1 675060909 541352941 /nfs/dbraw/zinc/35/29/41/541352941.db2.gz RKEBVDDUDPLGSK-BDAKNGLRSA-N 2 1 170.256 -0.291 10 0 ABAEMP COC(=O)[C@@H]1C[NH2+]C[C@H]2CC[N@H+](C)[C@H]21 669381244 541349728 /nfs/dbraw/zinc/34/97/28/541349728.db2.gz CRCXLQKOHAQBOT-IWSPIJDZSA-N 2 1 198.266 -0.301 10 0 ABAEMP COC(=O)[C@@H]1C[NH2+]C[C@@H]2CC[N@H+](C)[C@H]21 669381242 541348873 /nfs/dbraw/zinc/34/88/73/541348873.db2.gz CRCXLQKOHAQBOT-DJLDLDEBSA-N 2 1 198.266 -0.301 10 0 ABAEMP COC(=O)[C@@H]1C[NH2+]C[C@@H]2CC[N@@H+](C)[C@H]21 669381242 541348878 /nfs/dbraw/zinc/34/88/78/541348878.db2.gz CRCXLQKOHAQBOT-DJLDLDEBSA-N 2 1 198.266 -0.301 10 0 ABAEMP COC(=O)[C@@H]1C[NH2+]C[C@@H]2CC[N@H+](C)[C@@H]21 669381245 541348956 /nfs/dbraw/zinc/34/89/56/541348956.db2.gz CRCXLQKOHAQBOT-YIZRAAEISA-N 2 1 198.266 -0.301 10 0 ABAEMP COC(=O)[C@@H]1C[NH2+]C[C@@H]2CC[N@@H+](C)[C@@H]21 669381245 541348962 /nfs/dbraw/zinc/34/89/62/541348962.db2.gz CRCXLQKOHAQBOT-YIZRAAEISA-N 2 1 198.266 -0.301 10 0 ABAEMP COC(=O)[C@@H]1C[NH2+]C[C@H]2CC[N@H+](C)[C@@H]21 669381243 541349572 /nfs/dbraw/zinc/34/95/72/541349572.db2.gz CRCXLQKOHAQBOT-HLTSFMKQSA-N 2 1 198.266 -0.301 10 0 ABAEMP COC(=O)[C@@H]1C[NH2+]C[C@H]2CC[N@@H+](C)[C@@H]21 669381243 541349578 /nfs/dbraw/zinc/34/95/78/541349578.db2.gz CRCXLQKOHAQBOT-HLTSFMKQSA-N 2 1 198.266 -0.301 10 0 ABAEMP COC(=O)[C@@H]1C[NH2+]C[C@H]2CC[N@@H+](C)[C@H]21 669381244 541349734 /nfs/dbraw/zinc/34/97/34/541349734.db2.gz CRCXLQKOHAQBOT-IWSPIJDZSA-N 2 1 198.266 -0.301 10 0 ABAEMP O[C@@H]1CC[NH2+]C[C@@H]1NCC1CC1 675060910 541351782 /nfs/dbraw/zinc/35/17/82/541351782.db2.gz RKEBVDDUDPLGSK-DTWKUNHWSA-N 2 1 170.256 -0.291 10 0 ABAEMP O[C@@H]1CCNC[C@@H]1[NH2+]C1CC1 675061026 541352509 /nfs/dbraw/zinc/35/25/09/541352509.db2.gz WKNCLQLJVCTFLE-JGVFFNPUSA-N 2 1 156.229 -0.539 10 0 ABAEMP O[C@@H]1CCNC[C@H]1[NH2+]C1CC1 675061025 541352557 /nfs/dbraw/zinc/35/25/57/541352557.db2.gz WKNCLQLJVCTFLE-HTQZYQBOSA-N 2 1 156.229 -0.539 10 0 ABAEMP O[C@H]1CCNC[C@H]1[NH2+]C1CC1 675061027 541352580 /nfs/dbraw/zinc/35/25/80/541352580.db2.gz WKNCLQLJVCTFLE-SFYZADRCSA-N 2 1 156.229 -0.539 10 0 ABAEMP O[C@@H]1CC[NH2+]C[C@H]1NCC1CC1 675060911 541352848 /nfs/dbraw/zinc/35/28/48/541352848.db2.gz RKEBVDDUDPLGSK-RKDXNWHRSA-N 2 1 170.256 -0.291 10 0 ABAEMP CN(C)C(=O)[C@@H]([NH3+])Cc1c[nH]cn1 82247598 756969913 /nfs/dbraw/zinc/96/99/13/756969913.db2.gz NFKJCJAKXGHKLV-ZETCQYMHSA-N 2 1 182.227 -0.632 10 0 ABAEMP C[C@H](C[NH3+])NC(=O)C[C@@H]1CC[N@@H+](C)C1 82241665 756970104 /nfs/dbraw/zinc/97/01/04/756970104.db2.gz XGMTWORRHQKEEW-BDAKNGLRSA-N 2 1 199.298 -0.208 10 0 ABAEMP C[C@H](C[NH3+])NC(=O)C[C@H]1CC[N@@H+](C)C1 82241667 756973312 /nfs/dbraw/zinc/97/33/12/756973312.db2.gz XGMTWORRHQKEEW-RKDXNWHRSA-N 2 1 199.298 -0.208 10 0 ABAEMP CCn1cc[nH+]c1C[C@H](O)C[NH3+] 76165915 571825437 /nfs/dbraw/zinc/82/54/37/571825437.db2.gz 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259420032 573333466 /nfs/dbraw/zinc/33/34/66/573333466.db2.gz MROGFJHFXKLVJB-PHDIDXHHSA-N 2 1 130.191 -0.785 10 0 ABAEMP C[N@H+]1CC[C@@H]([C@H]([NH3+])O)C1 259420032 573333471 /nfs/dbraw/zinc/33/34/71/573333471.db2.gz MROGFJHFXKLVJB-PHDIDXHHSA-N 2 1 130.191 -0.785 10 0 ABAEMP Nc1nc(N2CCC[NH2+]CC2)cc[nH+]1 143624061 573333528 /nfs/dbraw/zinc/33/35/28/573333528.db2.gz PMZNOMALRRLBJF-UHFFFAOYSA-N 2 1 193.254 -0.142 10 0 ABAEMP Nc1nc(N2CC([NH3+])C2)cc[nH+]1 143623000 573333956 /nfs/dbraw/zinc/33/39/56/573333956.db2.gz DNBVVTMZEFHCFH-UHFFFAOYSA-N 2 1 165.200 -0.794 10 0 ABAEMP C[N@H+]1CC[C@@H]([C@@H](C[NH3+])CO)C1 107119193 573356460 /nfs/dbraw/zinc/35/64/60/573356460.db2.gz XFQMYPBNKOIKRW-SFYZADRCSA-N 2 1 158.245 -0.495 10 0 ABAEMP [NH3+][C@@]1(C[NH2+]C2CC2)CCOC1 83004428 573361461 /nfs/dbraw/zinc/36/14/61/573361461.db2.gz CMUFTLUVBLNHGB-MRVPVSSYSA-N 2 1 156.229 -0.144 10 0 ABAEMP C[C@@H]([NH3+])N1CCC[N@@H+](C)CC1=O 258297026 573361483 /nfs/dbraw/zinc/36/14/83/573361483.db2.gz 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CC[C@@H]([NH3+])C(=O)N(C)[C@@H]1CC[N@@H+](C)C1 308563959 573369886 /nfs/dbraw/zinc/36/98/86/573369886.db2.gz GYCLUPTYEAGCBW-RKDXNWHRSA-N 2 1 199.298 -0.114 10 0 ABAEMP C[C@@H]1C[N@H+](CCO)CCC[NH2+]1 258322955 573369595 /nfs/dbraw/zinc/36/95/95/573369595.db2.gz XRSJBVQVGPDYOR-MRVPVSSYSA-N 2 1 158.245 -0.338 10 0 ABAEMP C[C@@H]1C[N@@H+](CCO)CCC[NH2+]1 258322955 573369600 /nfs/dbraw/zinc/36/96/00/573369600.db2.gz XRSJBVQVGPDYOR-MRVPVSSYSA-N 2 1 158.245 -0.338 10 0 ABAEMP C1COC(N[C@@H]2CC[NH2+]C2)=[NH+]1 259429441 573369660 /nfs/dbraw/zinc/36/96/60/573369660.db2.gz UBDRFNJMSNNIJE-ZCFIWIBFSA-N 2 1 155.201 -0.676 10 0 ABAEMP CC[N@H+]1CC[C@H]([C@@H](N)C[NH3+])C1 258333231 573381313 /nfs/dbraw/zinc/38/13/13/573381313.db2.gz YRSVBYGCRUIXRQ-YUMQZZPRSA-N 2 1 157.261 -0.386 10 0 ABAEMP CC[N@H+]1CC[C@@H]([C@@H](N)C[NH3+])C1 258333228 573380659 /nfs/dbraw/zinc/38/06/59/573380659.db2.gz YRSVBYGCRUIXRQ-SFYZADRCSA-N 2 1 157.261 -0.386 10 0 ABAEMP CC[N@H+]1CC[C@@H]([C@H](N)C[NH3+])C1 258333224 573380711 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156.229 -0.144 10 0 ABAEMP C[N@H+]1CC[C@](C)(C(=O)C[NH3+])C1 259434729 573390456 /nfs/dbraw/zinc/39/04/56/573390456.db2.gz UGVCYFGMZMCRKP-QMMMGPOBSA-N 2 1 156.229 -0.144 10 0 ABAEMP C[NH2+]C[C@H](N)C1CC[NH2+]CC1 258019866 573390461 /nfs/dbraw/zinc/39/04/61/573390461.db2.gz FYFSISWFTHMNLA-QMMMGPOBSA-N 2 1 157.261 -0.467 10 0 ABAEMP C[N@@H+]1CC[C@@](C)(C(=O)C[NH3+])C1 259434726 573390560 /nfs/dbraw/zinc/39/05/60/573390560.db2.gz UGVCYFGMZMCRKP-MRVPVSSYSA-N 2 1 156.229 -0.144 10 0 ABAEMP C[N@H+]1CC[C@@](C)(C(=O)C[NH3+])C1 259434726 573390562 /nfs/dbraw/zinc/39/05/62/573390562.db2.gz UGVCYFGMZMCRKP-MRVPVSSYSA-N 2 1 156.229 -0.144 10 0 ABAEMP C[NH2+]C[C@@H](O)C(=O)[C@H]1CC[N@@H+](C)C1 259094428 573392794 /nfs/dbraw/zinc/39/27/94/573392794.db2.gz GYDUWVSQJYJWMR-JGVFFNPUSA-N 2 1 186.255 -0.913 10 0 ABAEMP CN(C(=O)/C=C\C[NH3+])[C@@H]1CC[N@@H+](C)C1 308571226 573397347 /nfs/dbraw/zinc/39/73/47/573397347.db2.gz KINYZMKIMLIHJG-ZBJFTSOASA-N 2 1 197.282 -0.336 10 0 ABAEMP CN(C(=O)/C=C/C[NH3+])[C@H]1CC[N@@H+](C)C1 308571223 573397759 /nfs/dbraw/zinc/39/77/59/573397759.db2.gz KINYZMKIMLIHJG-NWALNABHSA-N 2 1 197.282 -0.336 10 0 ABAEMP COC[C@@H]1C[C@@H](C[NH3+])C[N@H+]1C 118525733 573409533 /nfs/dbraw/zinc/40/95/33/573409533.db2.gz FPODNOHEOJCDIR-YUMQZZPRSA-N 2 1 158.245 -0.088 10 0 ABAEMP COC[C@H]1C[C@@H](C[NH3+])C[N@H+]1C 118525734 573409580 /nfs/dbraw/zinc/40/95/80/573409580.db2.gz FPODNOHEOJCDIR-JGVFFNPUSA-N 2 1 158.245 -0.088 10 0 ABAEMP COC[C@@H]1C[C@H](C[NH3+])C[N@H+]1C 118525736 573409258 /nfs/dbraw/zinc/40/92/58/573409258.db2.gz FPODNOHEOJCDIR-SFYZADRCSA-N 2 1 158.245 -0.088 10 0 ABAEMP [NH3+]CC1([NH2+]CCO)CC1 236210828 573410689 /nfs/dbraw/zinc/41/06/89/573410689.db2.gz SYAZSXLQDMAERT-UHFFFAOYSA-N 2 1 130.191 -0.940 10 0 ABAEMP NC(=O)[C@@H]1CCC[N@H+]1[C@@H]1CC[C@H]([NH3+])C1 86410010 573418046 /nfs/dbraw/zinc/41/80/46/573418046.db2.gz LYOMESYEMCEILX-YIZRAAEISA-N 2 1 197.282 -0.184 10 0 ABAEMP CNC(=O)C[N@H+](C)[C@@H]1CC[C@H]([NH3+])C1 86410226 573417475 /nfs/dbraw/zinc/41/74/75/573417475.db2.gz FHVWBRFDPLSSBV-JGVFFNPUSA-N 2 1 185.271 -0.456 10 0 ABAEMP CNC(=O)C[N@@H+](C)[C@@H]1CC[C@H]([NH3+])C1 86410226 573417481 /nfs/dbraw/zinc/41/74/81/573417481.db2.gz FHVWBRFDPLSSBV-JGVFFNPUSA-N 2 1 185.271 -0.456 10 0 ABAEMP C[C@H]1[N@@H+](C)CC[C@@]1(O)C[NH3+] 107218486 573417769 /nfs/dbraw/zinc/41/77/69/573417769.db2.gz XGONDEBDYRKFCB-RNFRBKRXSA-N 2 1 144.218 -0.600 10 0 ABAEMP C[N@H+](CC(N)=O)[C@H]1CCC[C@H]([NH3+])C1 86410215 573417794 /nfs/dbraw/zinc/41/77/94/573417794.db2.gz QHMXPFHQELROJR-YUMQZZPRSA-N 2 1 185.271 -0.327 10 0 ABAEMP C[N@@H+](CC(N)=O)[C@H]1CCC[C@H]([NH3+])C1 86410215 573417800 /nfs/dbraw/zinc/41/78/00/573417800.db2.gz QHMXPFHQELROJR-YUMQZZPRSA-N 2 1 185.271 -0.327 10 0 ABAEMP C[NH2+]C[C@@H](C[NH3+])[C@H]1CC[N@@H+](C)C1 258019498 573422088 /nfs/dbraw/zinc/42/20/88/573422088.db2.gz FWVVRRFUCXOXIC-DTWKUNHWSA-N 3 1 171.288 -0.268 10 0 ABAEMP CC[C@H]1[N@@H+](C)CC[C@]1(O)C[NH3+] 107220991 573422102 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571970054 /nfs/dbraw/zinc/97/00/54/571970054.db2.gz MQZWPTYUPIONEN-IUCAKERBSA-N 2 1 188.271 -0.583 10 0 ABAEMP COCCOCCC[NH2+][C@@H](C)C[NH3+] 234826530 571970600 /nfs/dbraw/zinc/97/06/00/571970600.db2.gz AIJICBLVDPCJQB-VIFPVBQESA-N 2 1 190.287 -0.024 10 0 ABAEMP C[C@H]([C@H](O)C[NH3+])[N@H+]1CC[C@@H](CF)C1 711442231 571971576 /nfs/dbraw/zinc/97/15/76/571971576.db2.gz JHBPVLYFKLDAEP-HRDYMLBCSA-N 2 1 190.262 -0.014 10 0 ABAEMP CO[C@@H]1CC[N@@H+](CC[C@@H](O)C[NH3+])C1 234830495 571972075 /nfs/dbraw/zinc/97/20/75/571972075.db2.gz CSMVXPQZWZSRRA-RKDXNWHRSA-N 2 1 188.271 -0.583 10 0 ABAEMP C[C@H]([C@H](O)C[NH3+])[N@H+]1CC[C@H](CF)C1 711442233 571972301 /nfs/dbraw/zinc/97/23/01/571972301.db2.gz JHBPVLYFKLDAEP-IWSPIJDZSA-N 2 1 190.262 -0.014 10 0 ABAEMP Cc1nncn1CC[NH2+]CC[NH3+] 390873776 571973337 /nfs/dbraw/zinc/97/33/37/571973337.db2.gz QNEHSYMFJRFXSO-UHFFFAOYSA-N 2 1 169.232 -0.865 10 0 ABAEMP CO[C@@H]1CC[N@H+]([C@@H](CO)[C@@H](C)N)C1 234840838 571973678 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CC[C@@H]([NH3+])C(=O)N[C@@H]1CC[N@@H+](C)C1 42549163 572032954 /nfs/dbraw/zinc/03/29/54/572032954.db2.gz HZEMDEFFVAPLCZ-HTQZYQBOSA-N 2 1 185.271 -0.456 10 0 ABAEMP C[C@H](C[N@H+](C)[C@@H]1CCC[NH2+]C1)C(N)=O 82499896 572033031 /nfs/dbraw/zinc/03/30/31/572033031.db2.gz MMEIPTBPEMFVEC-RKDXNWHRSA-N 2 1 199.298 -0.208 10 0 ABAEMP C[C@H](C[N@@H+](C)[C@@H]1CCC[NH2+]C1)C(N)=O 82499896 572033033 /nfs/dbraw/zinc/03/30/33/572033033.db2.gz MMEIPTBPEMFVEC-RKDXNWHRSA-N 2 1 199.298 -0.208 10 0 ABAEMP CC[N@H+](CCC(N)=O)[C@@H]1CCC[NH2+]C1 82500856 572034922 /nfs/dbraw/zinc/03/49/22/572034922.db2.gz UYGUTGDTGZLRLE-SECBINFHSA-N 2 1 199.298 -0.064 10 0 ABAEMP CC[N@@H+](CCC(N)=O)[C@@H]1CCC[NH2+]C1 82500856 572034925 /nfs/dbraw/zinc/03/49/25/572034925.db2.gz UYGUTGDTGZLRLE-SECBINFHSA-N 2 1 199.298 -0.064 10 0 ABAEMP C[C@H]1C(=O)NCC[N@H+]1CCCCC[NH3+] 82475340 572037109 /nfs/dbraw/zinc/03/71/09/572037109.db2.gz ZIAGIQVWQMYACC-VIFPVBQESA-N 2 1 199.298 -0.064 10 0 ABAEMP C[C@H]1C(=O)NCC[N@@H+]1CCCCC[NH3+] 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572108032 /nfs/dbraw/zinc/10/80/32/572108032.db2.gz RBUHFHMXYYTYNR-SSDOTTSWSA-N 2 1 173.260 -0.741 10 0 ABAEMP CNC(=O)C[N@H+](C)C[C@@H](C)C[NH3+] 37270106 572108068 /nfs/dbraw/zinc/10/80/68/572108068.db2.gz RBUHFHMXYYTYNR-ZETCQYMHSA-N 2 1 173.260 -0.741 10 0 ABAEMP CNC(=O)C[N@@H+](C)C[C@@H](C)C[NH3+] 37270106 572108071 /nfs/dbraw/zinc/10/80/71/572108071.db2.gz RBUHFHMXYYTYNR-ZETCQYMHSA-N 2 1 173.260 -0.741 10 0 ABAEMP C[C@@H](C[NH3+])C[N@@H+](C)CC(=O)N(C)C 37270240 572108302 /nfs/dbraw/zinc/10/83/02/572108302.db2.gz DJXKFHYWUKQHDY-QMMMGPOBSA-N 2 1 187.287 -0.399 10 0 ABAEMP C[C@@H](C[NH3+])C[N@H+](C)CC(=O)N(C)C 37270240 572108298 /nfs/dbraw/zinc/10/82/98/572108298.db2.gz DJXKFHYWUKQHDY-QMMMGPOBSA-N 2 1 187.287 -0.399 10 0 ABAEMP CC[C@H](CC[NH3+])[N@H+](C)CC(=O)NC 37270103 572108348 /nfs/dbraw/zinc/10/83/48/572108348.db2.gz ULPIWBDHOLRCHN-MRVPVSSYSA-N 2 1 187.287 -0.208 10 0 ABAEMP CC[C@H](CC[NH3+])[N@@H+](C)CC(=O)NC 37270103 572108349 /nfs/dbraw/zinc/10/83/49/572108349.db2.gz ULPIWBDHOLRCHN-MRVPVSSYSA-N 2 1 187.287 -0.208 10 0 ABAEMP C[C@H](C[N@@H+](CCC[NH3+])C1CC1)C(N)=O 37227006 572108413 /nfs/dbraw/zinc/10/84/13/572108413.db2.gz FPYKGOJZEMLWKS-MRVPVSSYSA-N 2 1 199.298 -0.079 10 0 ABAEMP CC1C(N)C(C)C([NH3+])C(C)C1[NH3+] 34743669 572108727 /nfs/dbraw/zinc/10/87/27/572108727.db2.gz IPDXATCBSCSGLA-UHFFFAOYSA-N 2 1 171.288 -0.110 10 0 ABAEMP CC[N@@H+](CCC[NH3+])C[C@@H](C)C(N)=O 37226999 572109022 /nfs/dbraw/zinc/10/90/22/572109022.db2.gz IVRHXGLSAGNONL-MRVPVSSYSA-N 2 1 187.287 -0.222 10 0 ABAEMP C[C@H](C[NH3+])C[N@H+](C)CC(=O)N(C)C 37270242 572109070 /nfs/dbraw/zinc/10/90/70/572109070.db2.gz DJXKFHYWUKQHDY-MRVPVSSYSA-N 2 1 187.287 -0.399 10 0 ABAEMP C[C@H](C[NH3+])C[N@@H+](C)CC(=O)N(C)C 37270242 572109074 /nfs/dbraw/zinc/10/90/74/572109074.db2.gz DJXKFHYWUKQHDY-MRVPVSSYSA-N 2 1 187.287 -0.399 10 0 ABAEMP C[C@@H](C[N@@H+](CCC[NH3+])C1CC1)C(N)=O 37227005 572109269 /nfs/dbraw/zinc/10/92/69/572109269.db2.gz FPYKGOJZEMLWKS-QMMMGPOBSA-N 2 1 199.298 -0.079 10 0 ABAEMP C[N@@H+](CCCO)CCOCC[NH3+] 300939465 572109393 /nfs/dbraw/zinc/10/93/93/572109393.db2.gz DFVLENKOHLVEFM-UHFFFAOYSA-N 2 1 176.260 -0.724 10 0 ABAEMP CN1CC[N@H+](CCCCC[NH3+])CC1=O 82774571 572109660 /nfs/dbraw/zinc/10/96/60/572109660.db2.gz DOFCVGIBCMTJNF-UHFFFAOYSA-N 2 1 199.298 -0.111 10 0 ABAEMP CN1CC[N@@H+](CCCCC[NH3+])CC1=O 82774571 572109663 /nfs/dbraw/zinc/10/96/63/572109663.db2.gz DOFCVGIBCMTJNF-UHFFFAOYSA-N 2 1 199.298 -0.111 10 0 ABAEMP CC[N@@H+](CCC[NH3+])C[C@H](C)C(N)=O 37227000 572109671 /nfs/dbraw/zinc/10/96/71/572109671.db2.gz IVRHXGLSAGNONL-QMMMGPOBSA-N 2 1 187.287 -0.222 10 0 ABAEMP CNC(=O)C[N@H+](C)[C@H]1CCC[C@@H]1C[NH3+] 37270065 572109763 /nfs/dbraw/zinc/10/97/63/572109763.db2.gz UDHROAHQPTYWFO-BDAKNGLRSA-N 2 1 199.298 -0.208 10 0 ABAEMP CNC(=O)C[N@@H+](C)[C@H]1CCC[C@@H]1C[NH3+] 37270065 572109767 /nfs/dbraw/zinc/10/97/67/572109767.db2.gz UDHROAHQPTYWFO-BDAKNGLRSA-N 2 1 199.298 -0.208 10 0 ABAEMP CN1CC[N@H+](CCCC[NH3+])CC1=O 82774570 572109827 /nfs/dbraw/zinc/10/98/27/572109827.db2.gz DHKURJWEWLBJQR-UHFFFAOYSA-N 2 1 185.271 -0.501 10 0 ABAEMP CN1CC[N@@H+](CCCC[NH3+])CC1=O 82774570 572109829 /nfs/dbraw/zinc/10/98/29/572109829.db2.gz DHKURJWEWLBJQR-UHFFFAOYSA-N 2 1 185.271 -0.501 10 0 ABAEMP CNC(=O)C[N@H+](C)[C@@H]1CCC[C@@H]1C[NH3+] 37270063 572109856 /nfs/dbraw/zinc/10/98/56/572109856.db2.gz UDHROAHQPTYWFO-RKDXNWHRSA-N 2 1 199.298 -0.208 10 0 ABAEMP CNC(=O)C[N@@H+](C)[C@@H]1CCC[C@@H]1C[NH3+] 37270063 572109859 /nfs/dbraw/zinc/10/98/59/572109859.db2.gz UDHROAHQPTYWFO-RKDXNWHRSA-N 2 1 199.298 -0.208 10 0 ABAEMP CN(CCOCC[NH3+])c1[nH+]ccn1C 300939637 572110194 /nfs/dbraw/zinc/11/01/94/572110194.db2.gz DHRHIXDFRQIDCD-UHFFFAOYSA-N 2 1 198.270 -0.168 10 0 ABAEMP C[N@H+](CCOCCO)CCC(N)=[NH2+] 300941783 572112200 /nfs/dbraw/zinc/11/22/00/572112200.db2.gz DQBNHMDXDVLRQP-UHFFFAOYSA-N 2 1 189.259 -0.747 10 0 ABAEMP C[N@@H+](CCOCCO)CCC(N)=[NH2+] 300941783 572112203 /nfs/dbraw/zinc/11/22/03/572112203.db2.gz DQBNHMDXDVLRQP-UHFFFAOYSA-N 2 1 189.259 -0.747 10 0 ABAEMP CC[C@@H](CC[NH3+])[N@H+](C)CC(N)=O 37268374 572112240 /nfs/dbraw/zinc/11/22/40/572112240.db2.gz ARZZDOZZFSVXEI-ZETCQYMHSA-N 2 1 173.260 -0.469 10 0 ABAEMP CC[C@@H](CC[NH3+])[N@@H+](C)CC(N)=O 37268374 572112242 /nfs/dbraw/zinc/11/22/42/572112242.db2.gz ARZZDOZZFSVXEI-ZETCQYMHSA-N 2 1 173.260 -0.469 10 0 ABAEMP C[N@H+](CC(N)=O)[C@@H]1CCCC[C@@H]1C[NH3+] 37268334 572112295 /nfs/dbraw/zinc/11/22/95/572112295.db2.gz UYAPQZWPGVVMPG-RKDXNWHRSA-N 2 1 199.298 -0.079 10 0 ABAEMP C[N@@H+](CC(N)=O)[C@@H]1CCCC[C@@H]1C[NH3+] 37268334 572112297 /nfs/dbraw/zinc/11/22/97/572112297.db2.gz UYAPQZWPGVVMPG-RKDXNWHRSA-N 2 1 199.298 -0.079 10 0 ABAEMP CC[C@H](CC[NH3+])[N@H+](C)CC(N)=O 37268376 572112507 /nfs/dbraw/zinc/11/25/07/572112507.db2.gz ARZZDOZZFSVXEI-SSDOTTSWSA-N 2 1 173.260 -0.469 10 0 ABAEMP CC[C@H](CC[NH3+])[N@@H+](C)CC(N)=O 37268376 572112511 /nfs/dbraw/zinc/11/25/11/572112511.db2.gz ARZZDOZZFSVXEI-SSDOTTSWSA-N 2 1 173.260 -0.469 10 0 ABAEMP C[N@H+](CC(N)=O)[C@H]1CCCC[C@@H]1C[NH3+] 37268335 572112982 /nfs/dbraw/zinc/11/29/82/572112982.db2.gz UYAPQZWPGVVMPG-BDAKNGLRSA-N 2 1 199.298 -0.079 10 0 ABAEMP C[N@@H+](CC(N)=O)[C@H]1CCCC[C@@H]1C[NH3+] 37268335 572112984 /nfs/dbraw/zinc/11/29/84/572112984.db2.gz UYAPQZWPGVVMPG-BDAKNGLRSA-N 2 1 199.298 -0.079 10 0 ABAEMP C[C@@H](C[NH3+])[NH2+][C@@H](C)CC(N)=O 235143169 572113073 /nfs/dbraw/zinc/11/30/73/572113073.db2.gz LJGJUROXSLBNRH-WDSKDSINSA-N 2 1 159.233 -0.813 10 0 ABAEMP C[C@@H](C[NH3+])[NH2+][C@@H](C)CN1CCCC1=O 235143638 572113185 /nfs/dbraw/zinc/11/31/85/572113185.db2.gz UTRCTODWWFDKJL-IUCAKERBSA-N 2 1 199.298 -0.066 10 0 ABAEMP C[N@H+](CC(N)=O)[C@@H]1CCC[C@@H]1C[NH3+] 37268337 572113284 /nfs/dbraw/zinc/11/32/84/572113284.db2.gz JQYXWSLBJMRTPU-HTQZYQBOSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[N@@H+](CC(N)=O)[C@@H]1CCC[C@@H]1C[NH3+] 37268337 572113285 /nfs/dbraw/zinc/11/32/85/572113285.db2.gz JQYXWSLBJMRTPU-HTQZYQBOSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[NH2+][C@](C)(C[C@@H](C)[NH+](C)C)C(N)=O 82796585 572113703 /nfs/dbraw/zinc/11/37/03/572113703.db2.gz JXFGCEKFDSXZDK-VXNVDRBHSA-N 2 1 187.287 -0.210 10 0 ABAEMP C[NH2+][C@@](C)(C[C@H](C)[NH+](C)C)C(N)=O 82796581 572113769 /nfs/dbraw/zinc/11/37/69/572113769.db2.gz JXFGCEKFDSXZDK-CBAPKCEASA-N 2 1 187.287 -0.210 10 0 ABAEMP C[C@@H](C[NH2+]CC[NH3+])n1cccn1 235143816 572114005 /nfs/dbraw/zinc/11/40/05/572114005.db2.gz JBWFBWDMYLGSQH-QMMMGPOBSA-N 2 1 168.244 -0.008 10 0 ABAEMP C[NH2+][C@@](C)(C[C@@H](C)[NH+](C)C)C(N)=O 82796582 572114892 /nfs/dbraw/zinc/11/48/92/572114892.db2.gz JXFGCEKFDSXZDK-APPZFPTMSA-N 2 1 187.287 -0.210 10 0 ABAEMP C[C@@H](C[NH2+]CC[NH3+])n1cncn1 235143864 572115862 /nfs/dbraw/zinc/11/58/62/572115862.db2.gz HLOPLAWPWIGCOL-ZETCQYMHSA-N 2 1 169.232 -0.613 10 0 ABAEMP CO[C@H]1C[C@@H]1C[NH2+]CC[NH3+] 23091507 572115872 /nfs/dbraw/zinc/11/58/72/572115872.db2.gz BDSQPXCHJWEDIB-RQJHMYQMSA-N 2 1 144.218 -0.430 10 0 ABAEMP CO[C@@H]1C[C@H]1C[NH2+]CC[NH3+] 23091508 572115981 /nfs/dbraw/zinc/11/59/81/572115981.db2.gz BDSQPXCHJWEDIB-NKWVEPMBSA-N 2 1 144.218 -0.430 10 0 ABAEMP C[N@@H+](CCF)CCOCC[NH3+] 300945564 572118533 /nfs/dbraw/zinc/11/85/33/572118533.db2.gz FDJQHUIKEYCYRP-UHFFFAOYSA-N 2 1 164.224 -0.137 10 0 ABAEMP CNC(=O)C[NH2+]C[C@H]1CC[N@H+](C)C1 37485095 572122612 /nfs/dbraw/zinc/12/26/12/572122612.db2.gz LQMVHUMDLHYVOR-MRVPVSSYSA-N 2 1 185.271 -0.726 10 0 ABAEMP CNC(=O)C[NH2+]C[C@H]1CC[N@@H+](C)C1 37485095 572122616 /nfs/dbraw/zinc/12/26/16/572122616.db2.gz LQMVHUMDLHYVOR-MRVPVSSYSA-N 2 1 185.271 -0.726 10 0 ABAEMP C[C@@H](CC[NH3+])[N@H+]1CC[C@](C)(C(N)=O)C1 300353544 572130040 /nfs/dbraw/zinc/13/00/40/572130040.db2.gz XQRHJCJKAWETKB-WPRPVWTQSA-N 2 1 199.298 -0.079 10 0 ABAEMP C[C@H](CC[NH3+])[N@H+]1CC[C@](C)(C(N)=O)C1 300353543 572130360 /nfs/dbraw/zinc/13/03/60/572130360.db2.gz XQRHJCJKAWETKB-SCZZXKLOSA-N 2 1 199.298 -0.079 10 0 ABAEMP CC[N@@H+](CCC(N)=O)C1CC[NH2+]CC1 37469567 572131807 /nfs/dbraw/zinc/13/18/07/572131807.db2.gz SSFYEWOSHVMMKT-UHFFFAOYSA-N 2 1 199.298 -0.064 10 0 ABAEMP CC[C@H](C[NH3+])[N@@H+]1CC[C@](C)(C(N)=O)C1 300353228 572131861 /nfs/dbraw/zinc/13/18/61/572131861.db2.gz VGSGRBCMRJGVJO-SCZZXKLOSA-N 2 1 199.298 -0.079 10 0 ABAEMP CC[C@H](C[NH3+])[N@H+]1CC[C@](C)(C(N)=O)C1 300353228 572131863 /nfs/dbraw/zinc/13/18/63/572131863.db2.gz VGSGRBCMRJGVJO-SCZZXKLOSA-N 2 1 199.298 -0.079 10 0 ABAEMP C[C@@H](C[NH3+])C[N@H+]1CC[C@H](C(N)=O)C1 300353529 572131900 /nfs/dbraw/zinc/13/19/00/572131900.db2.gz XKZLLMCEJOTYBH-YUMQZZPRSA-N 2 1 185.271 -0.612 10 0 ABAEMP C[C@H](C[NH3+])C[N@H+]1CC[C@H](C(N)=O)C1 300353528 572131912 /nfs/dbraw/zinc/13/19/12/572131912.db2.gz XKZLLMCEJOTYBH-SFYZADRCSA-N 2 1 185.271 -0.612 10 0 ABAEMP CC[C@@H](C[NH3+])[N@@H+]1CC[C@](C)(C(N)=O)C1 300353229 572132255 /nfs/dbraw/zinc/13/22/55/572132255.db2.gz VGSGRBCMRJGVJO-WPRPVWTQSA-N 2 1 199.298 -0.079 10 0 ABAEMP CC[C@@H](C[NH3+])[N@H+]1CC[C@](C)(C(N)=O)C1 300353229 572132259 /nfs/dbraw/zinc/13/22/59/572132259.db2.gz VGSGRBCMRJGVJO-WPRPVWTQSA-N 2 1 199.298 -0.079 10 0 ABAEMP C[C@@H](C[NH3+])[NH2+][C@H](C)CC(N)=O 235150391 572133882 /nfs/dbraw/zinc/13/38/82/572133882.db2.gz LJGJUROXSLBNRH-RITPCOANSA-N 2 1 159.233 -0.813 10 0 ABAEMP C[C@@H](C[NH3+])C[N@H+]1CC[C@](C)(C(N)=O)C1 300352688 572136637 /nfs/dbraw/zinc/13/66/37/572136637.db2.gz OGBQQMGUYCLDPA-WPRPVWTQSA-N 2 1 199.298 -0.222 10 0 ABAEMP CC[NH2+]C1CC[NH+](CCC(N)=O)CC1 37469356 572137551 /nfs/dbraw/zinc/13/75/51/572137551.db2.gz PSRZCPYGRQMFHC-UHFFFAOYSA-N 2 1 199.298 -0.064 10 0 ABAEMP C[C@H](C[NH3+])C[N@H+]1CC[C@](C)(C(N)=O)C1 300352687 572135712 /nfs/dbraw/zinc/13/57/12/572135712.db2.gz OGBQQMGUYCLDPA-SCZZXKLOSA-N 2 1 199.298 -0.222 10 0 ABAEMP C[NH2+][C@](C)(CO)CC[NH+](C)C 82885173 572135757 /nfs/dbraw/zinc/13/57/57/572135757.db2.gz XQSCTCUSCIDVIL-QMMMGPOBSA-N 2 1 160.261 -0.092 10 0 ABAEMP C[NH2+][C@@](C)(CO)CC[NH+](C)C 82885172 572135837 /nfs/dbraw/zinc/13/58/37/572135837.db2.gz XQSCTCUSCIDVIL-MRVPVSSYSA-N 2 1 160.261 -0.092 10 0 ABAEMP CC[NH2+][C@@H](CO)CC[NH+](C)C 82885193 572135858 /nfs/dbraw/zinc/13/58/58/572135858.db2.gz IDYRSTNUORRKFS-MRVPVSSYSA-N 2 1 160.261 -0.092 10 0 ABAEMP C[C@@H](C[NH3+])[NH2+][C@H](C)CN1CCCC1=O 235150716 572136061 /nfs/dbraw/zinc/13/60/61/572136061.db2.gz UTRCTODWWFDKJL-DTWKUNHWSA-N 2 1 199.298 -0.066 10 0 ABAEMP [NH3+][C@H](CO)CC[N@H+]1CCCOCC1 82883075 572136287 /nfs/dbraw/zinc/13/62/87/572136287.db2.gz WQUPSVBSEMLGDW-VIFPVBQESA-N 2 1 188.271 -0.582 10 0 ABAEMP COCCC[N@@H+](C)CC[C@H]([NH3+])CO 82882650 572136733 /nfs/dbraw/zinc/13/67/33/572136733.db2.gz OBJSSAXEBGEYQQ-VIFPVBQESA-N 2 1 190.287 -0.336 10 0 ABAEMP C[C@@H](CC[NH3+])[N@H+]1CC[C@H](C(N)=O)C1 300352484 572136780 /nfs/dbraw/zinc/13/67/80/572136780.db2.gz MDKZVWHXJFMKMY-YUMQZZPRSA-N 2 1 185.271 -0.469 10 0 ABAEMP CC[C@H](C[NH3+])[N@@H+]1CC[C@H](C(N)=O)C1 300351415 572136883 /nfs/dbraw/zinc/13/68/83/572136883.db2.gz ABHOTKGLYSLEFP-JGVFFNPUSA-N 2 1 185.271 -0.469 10 0 ABAEMP CC[C@H](C[NH3+])[N@H+]1CC[C@H](C(N)=O)C1 300351415 572136886 /nfs/dbraw/zinc/13/68/86/572136886.db2.gz ABHOTKGLYSLEFP-JGVFFNPUSA-N 2 1 185.271 -0.469 10 0 ABAEMP COCCC[N@@H+](C)CC[C@@H]([NH3+])CO 82882651 572136990 /nfs/dbraw/zinc/13/69/90/572136990.db2.gz OBJSSAXEBGEYQQ-SECBINFHSA-N 2 1 190.287 -0.336 10 0 ABAEMP C[C@H]1CC[C@H](C[NH3+])C[N@H+]1[C@@H](C)C(N)=O 69729356 572137160 /nfs/dbraw/zinc/13/71/60/572137160.db2.gz YRNUKUYKAVJIBG-XHNCKOQMSA-N 2 1 199.298 -0.081 10 0 ABAEMP C[C@H]1CC[C@H](C[NH3+])C[N@@H+]1[C@@H](C)C(N)=O 69729356 572137165 /nfs/dbraw/zinc/13/71/65/572137165.db2.gz YRNUKUYKAVJIBG-XHNCKOQMSA-N 2 1 199.298 -0.081 10 0 ABAEMP [NH3+][C@@H](CO)CC[N@H+]1CCCOCC1 82883077 572137255 /nfs/dbraw/zinc/13/72/55/572137255.db2.gz WQUPSVBSEMLGDW-SECBINFHSA-N 2 1 188.271 -0.582 10 0 ABAEMP CC[C@H](CC[NH3+])[N@H+]1CC[C@H](C(N)=O)C1 300351900 572137343 /nfs/dbraw/zinc/13/73/43/572137343.db2.gz FLCRVVVZKNXYRO-DTWKUNHWSA-N 2 1 199.298 -0.079 10 0 ABAEMP CC[C@@H](CC[NH3+])[N@H+]1CC[C@H](C(N)=O)C1 300351901 572137389 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SZXONZNVRWVGAG-GJMOJQLCSA-N 2 1 158.245 -0.354 10 0 ABAEMP C[N@H+]1CC[C@@H](O)[C@@H](C[NH3+])CC1 76593123 572365866 /nfs/dbraw/zinc/36/58/66/572365866.db2.gz WOZYTVPPERNRQB-HTQZYQBOSA-N 2 1 158.245 -0.352 10 0 ABAEMP C[N@H+]1CCCC[C@@H]1[C@H](O)C[NH3+] 76593180 572366347 /nfs/dbraw/zinc/36/63/47/572366347.db2.gz KPUKXMPVAVWGDL-HTQZYQBOSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[N@H+]1CCC[C@H](O)[C@@H]1CC[NH3+] 76593150 572366497 /nfs/dbraw/zinc/36/64/97/572366497.db2.gz AYLSHRQXNYQOEO-YUMQZZPRSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[N@H+]1CC[C@H](O)[C@@H]1CCC[NH3+] 76593155 572366546 /nfs/dbraw/zinc/36/65/46/572366546.db2.gz QXSYCYHFLVIQJI-YUMQZZPRSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[N@H+]1CCC[C@H](C[NH3+])[C@H](O)C1 76593113 572366555 /nfs/dbraw/zinc/36/65/55/572366555.db2.gz ZGVPJMZCMXLYNT-HTQZYQBOSA-N 2 1 158.245 -0.352 10 0 ABAEMP C[N@H+]1C[C@@H](O)[C@H](CCC[NH3+])C1 76593165 572366572 /nfs/dbraw/zinc/36/65/72/572366572.db2.gz CTVAWBBGWNJLAK-HTQZYQBOSA-N 2 1 158.245 -0.352 10 0 ABAEMP C[C@@H]1C[C@@H](O)[C@H](C[NH3+])C[N@H+]1C 76593135 572366822 /nfs/dbraw/zinc/36/68/22/572366822.db2.gz YRXOKAYFMVNNQT-BWZBUEFSSA-N 2 1 158.245 -0.354 10 0 ABAEMP C[N@H+]1CCC[C@@H](O)[C@H](C[NH3+])C1 76593122 572366739 /nfs/dbraw/zinc/36/67/39/572366739.db2.gz TZZFPQMVPFFOCS-HTQZYQBOSA-N 2 1 158.245 -0.352 10 0 ABAEMP C[N@@H+]1CC[C@@H](C[NH3+])[C@H](O)CC1 76593126 572366902 /nfs/dbraw/zinc/36/69/02/572366902.db2.gz WOZYTVPPERNRQB-JGVFFNPUSA-N 2 1 158.245 -0.352 10 0 ABAEMP C[N@H+]1CCC[C@@H]1C[C@H](O)C[NH3+] 76593171 572367002 /nfs/dbraw/zinc/36/70/02/572367002.db2.gz LOYYCSNPOMTAPL-SFYZADRCSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[C@@H]1C[C@H](O)[C@H](C[NH3+])C[N@H+]1C 76593130 572367024 /nfs/dbraw/zinc/36/70/24/572367024.db2.gz YRXOKAYFMVNNQT-PRJMDXOYSA-N 2 1 158.245 -0.354 10 0 ABAEMP C[N@H+]1CC[C@@H](O)[C@@H]1CCC[NH3+] 76593158 572367093 /nfs/dbraw/zinc/36/70/93/572367093.db2.gz QXSYCYHFLVIQJI-JGVFFNPUSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[N@H+]1CCC[C@@H](C[NH3+])[C@H](O)C1 76593117 572367153 /nfs/dbraw/zinc/36/71/53/572367153.db2.gz ZGVPJMZCMXLYNT-JGVFFNPUSA-N 2 1 158.245 -0.352 10 0 ABAEMP C[N@H+]1CCC[C@@H](O)[C@@H]1CC[NH3+] 76593152 572367395 /nfs/dbraw/zinc/36/73/95/572367395.db2.gz AYLSHRQXNYQOEO-JGVFFNPUSA-N 2 1 158.245 -0.210 10 0 ABAEMP [NH3+]CCc1nc2c([nH]1)CCOC2 76596052 572368061 /nfs/dbraw/zinc/36/80/61/572368061.db2.gz COYKWQAQBLNOCU-UHFFFAOYSA-N 2 1 167.212 -0.016 10 0 ABAEMP NC(=O)C[N@@H+]1CCC[C@@H]1CC[NH3+] 307995508 572375585 /nfs/dbraw/zinc/37/55/85/572375585.db2.gz BPKHGLCINOSVML-SSDOTTSWSA-N 2 1 171.244 -0.715 10 0 ABAEMP NC(=O)C[N@H+]1CCC[C@@H]1CC[NH3+] 307995508 572375590 /nfs/dbraw/zinc/37/55/90/572375590.db2.gz BPKHGLCINOSVML-SSDOTTSWSA-N 2 1 171.244 -0.715 10 0 ABAEMP NC(=O)C[N@@H+]1CCC[C@H]1CC[NH3+] 307995509 572375704 /nfs/dbraw/zinc/37/57/04/572375704.db2.gz BPKHGLCINOSVML-ZETCQYMHSA-N 2 1 171.244 -0.715 10 0 ABAEMP NC(=O)C[N@H+]1CCC[C@H]1CC[NH3+] 307995509 572375706 /nfs/dbraw/zinc/37/57/06/572375706.db2.gz BPKHGLCINOSVML-ZETCQYMHSA-N 2 1 171.244 -0.715 10 0 ABAEMP C[N@@H+]1C[C@H](O)[C@]2(CCC[NH2+]C2)C1 76598146 572375933 /nfs/dbraw/zinc/37/59/33/572375933.db2.gz XHVAZFQTPNZTLF-IUCAKERBSA-N 2 1 170.256 -0.338 10 0 ABAEMP C[N@H+]1C[C@H](O)[C@]2(CCC[NH2+]C2)C1 76598146 572375935 /nfs/dbraw/zinc/37/59/35/572375935.db2.gz XHVAZFQTPNZTLF-IUCAKERBSA-N 2 1 170.256 -0.338 10 0 ABAEMP C[N@@H+]1C[C@@H](O)[C@]2(CCC[NH2+]C2)C1 76598148 572377429 /nfs/dbraw/zinc/37/74/29/572377429.db2.gz XHVAZFQTPNZTLF-BDAKNGLRSA-N 2 1 170.256 -0.338 10 0 ABAEMP C[N@H+]1C[C@@H](O)[C@]2(CCC[NH2+]C2)C1 76598148 572377434 /nfs/dbraw/zinc/37/74/34/572377434.db2.gz XHVAZFQTPNZTLF-BDAKNGLRSA-N 2 1 170.256 -0.338 10 0 ABAEMP C[N@H+](CCC[NH3+])[C@H]1COC[C@@H]1O 308005916 572380700 /nfs/dbraw/zinc/38/07/00/572380700.db2.gz LNCRLMANOUAGOO-YUMQZZPRSA-N 2 1 174.244 -0.973 10 0 ABAEMP C[N@@H+](CCC[NH3+])[C@H]1COC[C@@H]1O 308005916 572380704 /nfs/dbraw/zinc/38/07/04/572380704.db2.gz LNCRLMANOUAGOO-YUMQZZPRSA-N 2 1 174.244 -0.973 10 0 ABAEMP C[N@H+](CCC[NH3+])[C@@H]1COC[C@H]1O 308005913 572380972 /nfs/dbraw/zinc/38/09/72/572380972.db2.gz LNCRLMANOUAGOO-HTQZYQBOSA-N 2 1 174.244 -0.973 10 0 ABAEMP C[N@@H+](CCC[NH3+])[C@@H]1COC[C@H]1O 308005913 572380977 /nfs/dbraw/zinc/38/09/77/572380977.db2.gz LNCRLMANOUAGOO-HTQZYQBOSA-N 2 1 174.244 -0.973 10 0 ABAEMP C[N@H+](CCC[NH3+])[C@@H]1COC[C@@H]1O 308005915 572381142 /nfs/dbraw/zinc/38/11/42/572381142.db2.gz LNCRLMANOUAGOO-SFYZADRCSA-N 2 1 174.244 -0.973 10 0 ABAEMP C[N@@H+](CCC[NH3+])[C@@H]1COC[C@@H]1O 308005915 572381145 /nfs/dbraw/zinc/38/11/45/572381145.db2.gz LNCRLMANOUAGOO-SFYZADRCSA-N 2 1 174.244 -0.973 10 0 ABAEMP C[N@H+]1CCCO[C@H](C(=O)CN)C1 76599206 572383549 /nfs/dbraw/zinc/38/35/49/572383549.db2.gz PWZXFTBTBZRWPT-QMMMGPOBSA-N 2 1 172.228 -0.765 10 0 ABAEMP C[N@@H+]1CCCO[C@H](C(=O)C[NH3+])C1 76599206 572383553 /nfs/dbraw/zinc/38/35/53/572383553.db2.gz PWZXFTBTBZRWPT-QMMMGPOBSA-N 2 1 172.228 -0.765 10 0 ABAEMP C[N@H+](CCC[NH3+])[C@H]1COC[C@H]1O 308005914 572381648 /nfs/dbraw/zinc/38/16/48/572381648.db2.gz LNCRLMANOUAGOO-JGVFFNPUSA-N 2 1 174.244 -0.973 10 0 ABAEMP C[N@@H+](CCC[NH3+])[C@H]1COC[C@H]1O 308005914 572381651 /nfs/dbraw/zinc/38/16/51/572381651.db2.gz LNCRLMANOUAGOO-JGVFFNPUSA-N 2 1 174.244 -0.973 10 0 ABAEMP O[C@H]1C[NH2+][C@@H](C[NH2+]CCCF)C1 308001886 572383757 /nfs/dbraw/zinc/38/37/57/572383757.db2.gz HZBKPYQFNJXTSH-HTQZYQBOSA-N 2 1 176.235 -0.342 10 0 ABAEMP CC[C@@H](CC[NH3+])[N@@H+]1CCCNC(=O)C1 83747732 572386469 /nfs/dbraw/zinc/38/64/69/572386469.db2.gz IIJQGCGEEBJTSZ-VIFPVBQESA-N 2 1 199.298 -0.064 10 0 ABAEMP C[N@H+]1CCCO[C@@H](C(=O)CN)C1 76599208 572384362 /nfs/dbraw/zinc/38/43/62/572384362.db2.gz PWZXFTBTBZRWPT-MRVPVSSYSA-N 2 1 172.228 -0.765 10 0 ABAEMP C[N@@H+]1CCCO[C@@H](C(=O)C[NH3+])C1 76599208 572384366 /nfs/dbraw/zinc/38/43/66/572384366.db2.gz PWZXFTBTBZRWPT-MRVPVSSYSA-N 2 1 172.228 -0.765 10 0 ABAEMP O[C@H]1C[NH2+][C@H](C[NH2+]CCCF)C1 308001896 572384562 /nfs/dbraw/zinc/38/45/62/572384562.db2.gz HZBKPYQFNJXTSH-JGVFFNPUSA-N 2 1 176.235 -0.342 10 0 ABAEMP CC[C@@H](CC[NH3+])[N@H+]1CCCNC(=O)C1 83747732 572386472 /nfs/dbraw/zinc/38/64/72/572386472.db2.gz IIJQGCGEEBJTSZ-VIFPVBQESA-N 2 1 199.298 -0.064 10 0 ABAEMP CN1CCOC[C@@H]1CC(=O)CN 76599229 572384856 /nfs/dbraw/zinc/38/48/56/572384856.db2.gz QOQQWVDOPCMLKD-ZETCQYMHSA-N 2 1 172.228 -0.765 10 0 ABAEMP [NH3+]CC[C@@H]1C[N@@H+]2CCCN1CC2 76597766 572385618 /nfs/dbraw/zinc/38/56/18/572385618.db2.gz ILSCHZMWSDSUTB-SECBINFHSA-N 2 1 169.272 -0.275 10 0 ABAEMP CN1CCOC[C@H]1CC(=O)CN 76599230 572386241 /nfs/dbraw/zinc/38/62/41/572386241.db2.gz QOQQWVDOPCMLKD-SSDOTTSWSA-N 2 1 172.228 -0.765 10 0 ABAEMP CC[C@H](CC[NH3+])[N@@H+]1CCCNC(=O)C1 83747733 572386702 /nfs/dbraw/zinc/38/67/02/572386702.db2.gz IIJQGCGEEBJTSZ-SECBINFHSA-N 2 1 199.298 -0.064 10 0 ABAEMP CC[C@H](CC[NH3+])[N@H+]1CCCNC(=O)C1 83747733 572386707 /nfs/dbraw/zinc/38/67/07/572386707.db2.gz IIJQGCGEEBJTSZ-SECBINFHSA-N 2 1 199.298 -0.064 10 0 ABAEMP [NH3+]CCCCC[N@H+]1CCCNC(=O)C1 83747729 572387343 /nfs/dbraw/zinc/38/73/43/572387343.db2.gz PFHUCTLGPJYUCZ-UHFFFAOYSA-N 2 1 199.298 -0.063 10 0 ABAEMP C[C@@H]1CC[N@@H+](C)C[C@H](O)[C@@H]1C[NH3+] 76599331 572390032 /nfs/dbraw/zinc/39/00/32/572390032.db2.gz CBQVQOPBXFFZQW-HLTSFMKQSA-N 2 1 172.272 -0.106 10 0 ABAEMP COC(=O)CC[NH2+]C[C@H]1CCC[NH2+]1 234537305 572390126 /nfs/dbraw/zinc/39/01/26/572390126.db2.gz INPDCYPEOYYQJW-MRVPVSSYSA-N 2 1 186.255 -0.109 10 0 ABAEMP [NH3+]CCCC[N@H+]1CCCNC(=O)C1 83747752 572390425 /nfs/dbraw/zinc/39/04/25/572390425.db2.gz HBJUPLOHRSDZSM-UHFFFAOYSA-N 2 1 185.271 -0.453 10 0 ABAEMP CCCC[NH2+]C[C@H]([NH3+])CO 197012678 572390755 /nfs/dbraw/zinc/39/07/55/572390755.db2.gz FRGYXGFXDHTZBK-ZETCQYMHSA-N 2 1 146.234 -0.304 10 0 ABAEMP C[N@H+]1CCCO[C@@H]([C@H](O)C[NH3+])C1 76600404 572390828 /nfs/dbraw/zinc/39/08/28/572390828.db2.gz NOEJFAURMNELBD-HTQZYQBOSA-N 2 1 174.244 -0.973 10 0 ABAEMP C[NH2+]C[C@H]1CC[N@H+]([C@@H](C)CO)C1 308007980 572391277 /nfs/dbraw/zinc/39/12/77/572391277.db2.gz NPTMTYASIOCBGF-DTWKUNHWSA-N 2 1 172.272 -0.092 10 0 ABAEMP C[N@H+]1CCOC[C@H]1C[C@H](O)C[NH3+] 76600399 572391572 /nfs/dbraw/zinc/39/15/72/572391572.db2.gz ZRMJWRLTTUULNH-SFYZADRCSA-N 2 1 174.244 -0.973 10 0 ABAEMP C[NH2+]C[C@@H]1CC[N@H+]([C@@H](C)CO)C1 308007988 572392400 /nfs/dbraw/zinc/39/24/00/572392400.db2.gz NPTMTYASIOCBGF-IUCAKERBSA-N 2 1 172.272 -0.092 10 0 ABAEMP C[N@H+]1CCCO[C@H]([C@H](O)C[NH3+])C1 76600401 572393307 /nfs/dbraw/zinc/39/33/07/572393307.db2.gz NOEJFAURMNELBD-SFYZADRCSA-N 2 1 174.244 -0.973 10 0 ABAEMP CC[C@@H](C)[C@@H](C[NH3+])[NH2+]CCO 83758397 572393503 /nfs/dbraw/zinc/39/35/03/572393503.db2.gz ACDHQWPMUZHPMQ-HTQZYQBOSA-N 2 1 160.261 -0.058 10 0 ABAEMP C[NH2+]C[C@@H]1CC[N@H+]([C@H](C)CO)C1 308007964 572393534 /nfs/dbraw/zinc/39/35/34/572393534.db2.gz NPTMTYASIOCBGF-BDAKNGLRSA-N 2 1 172.272 -0.092 10 0 ABAEMP C[N@H+]1CCOC[C@@H]1C[C@H](O)C[NH3+] 76600395 572393778 /nfs/dbraw/zinc/39/37/78/572393778.db2.gz ZRMJWRLTTUULNH-YUMQZZPRSA-N 2 1 174.244 -0.973 10 0 ABAEMP C[NH2+]C[C@H]1CC[N@H+]([C@H](C)CO)C1 308007996 572393897 /nfs/dbraw/zinc/39/38/97/572393897.db2.gz NPTMTYASIOCBGF-RKDXNWHRSA-N 2 1 172.272 -0.092 10 0 ABAEMP CSCC[C@@H](C[NH3+])[NH2+]CCO 83758407 572393901 /nfs/dbraw/zinc/39/39/01/572393901.db2.gz MOQCHUKQDRNCSR-ZETCQYMHSA-N 2 1 178.301 -0.351 10 0 ABAEMP [NH3+]C[C@@H]([NH2+]CCO)[C@H]1CCCOC1 83758236 572393937 /nfs/dbraw/zinc/39/39/37/572393937.db2.gz GGNJDUDIMMNIDD-DTWKUNHWSA-N 2 1 188.271 -0.678 10 0 ABAEMP [NH3+]C[C@@]1([NH2+]CCO)CCCOC1 83758139 572394080 /nfs/dbraw/zinc/39/40/80/572394080.db2.gz NIWYSJWFNCKUTG-QMMMGPOBSA-N 2 1 174.244 -0.924 10 0 ABAEMP CC[C@@H](C)[C@H](C[NH3+])[NH2+]CCO 83758399 572394262 /nfs/dbraw/zinc/39/42/62/572394262.db2.gz ACDHQWPMUZHPMQ-SFYZADRCSA-N 2 1 160.261 -0.058 10 0 ABAEMP CC[C@H](C)[C@H](C[NH3+])[NH2+]CCO 83758400 572394498 /nfs/dbraw/zinc/39/44/98/572394498.db2.gz ACDHQWPMUZHPMQ-YUMQZZPRSA-N 2 1 160.261 -0.058 10 0 ABAEMP C[N@@H+]1CCSC[C@@H]1[C@H](O)C[NH3+] 76601761 572394769 /nfs/dbraw/zinc/39/47/69/572394769.db2.gz GXCACARQWJURJP-RNFRBKRXSA-N 2 1 176.285 -0.647 10 0 ABAEMP [NH3+]C[C@@]1([NH2+]CCO)CCCSC1 83758334 572394718 /nfs/dbraw/zinc/39/47/18/572394718.db2.gz DUODKZSIOKNAMX-QMMMGPOBSA-N 2 1 190.312 -0.207 10 0 ABAEMP C[N@H+]1CCSC[C@@H]1[C@H](O)C[NH3+] 76601761 572394773 /nfs/dbraw/zinc/39/47/73/572394773.db2.gz GXCACARQWJURJP-RNFRBKRXSA-N 2 1 176.285 -0.647 10 0 ABAEMP CC(C)C[C@@H](C[NH3+])[NH2+]CCO 83758313 572395137 /nfs/dbraw/zinc/39/51/37/572395137.db2.gz YUBZUJUVIVAMGJ-QMMMGPOBSA-N 2 1 160.261 -0.058 10 0 ABAEMP C[N@@H+]1CCSC[C@H]1[C@H](O)C[NH3+] 76601764 572396042 /nfs/dbraw/zinc/39/60/42/572396042.db2.gz GXCACARQWJURJP-NKWVEPMBSA-N 2 1 176.285 -0.647 10 0 ABAEMP C[N@H+]1CCSC[C@H]1[C@H](O)C[NH3+] 76601764 572396047 /nfs/dbraw/zinc/39/60/47/572396047.db2.gz GXCACARQWJURJP-NKWVEPMBSA-N 2 1 176.285 -0.647 10 0 ABAEMP [NH3+]C[C@]1([NH2+]CCO)CCCOC1 83758140 572396321 /nfs/dbraw/zinc/39/63/21/572396321.db2.gz NIWYSJWFNCKUTG-MRVPVSSYSA-N 2 1 174.244 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/nfs/dbraw/zinc/40/23/16/572402316.db2.gz XBPSJZCOXLVUAO-SECBINFHSA-N 2 1 188.271 -0.534 10 0 ABAEMP [NH3+]C[C@@]1([NH2+]CCCO)CCCOC1 83775223 572402684 /nfs/dbraw/zinc/40/26/84/572402684.db2.gz XBPSJZCOXLVUAO-VIFPVBQESA-N 2 1 188.271 -0.534 10 0 ABAEMP [NH3+]C[C@]1([NH2+]CCCO)CCOC1 83775298 572403059 /nfs/dbraw/zinc/40/30/59/572403059.db2.gz BXGMYKGJFWIUOZ-MRVPVSSYSA-N 2 1 174.244 -0.924 10 0 ABAEMP COCC[C@@](C)(C[NH3+])[NH2+]CCCO 83775166 572403338 /nfs/dbraw/zinc/40/33/38/572403338.db2.gz RJAREALBABSCKX-VIFPVBQESA-N 2 1 190.287 -0.288 10 0 ABAEMP [NH3+]CC1([NH2+]CCCO)CCOCC1 83775481 572404390 /nfs/dbraw/zinc/40/43/90/572404390.db2.gz KWHRWNUDDDHYJP-UHFFFAOYSA-N 2 1 188.271 -0.534 10 0 ABAEMP [NH3+]C[C@@H]([NH2+]CCCO)C1CC1 83775446 572404404 /nfs/dbraw/zinc/40/44/04/572404404.db2.gz ORIOXMWHPWOZNO-MRVPVSSYSA-N 2 1 158.245 -0.304 10 0 ABAEMP [NH3+]C[C@H]([NH2+]CCCO)C1CC1 83775447 572404503 /nfs/dbraw/zinc/40/45/03/572404503.db2.gz ORIOXMWHPWOZNO-QMMMGPOBSA-N 2 1 158.245 -0.304 10 0 ABAEMP [NH3+]C[C@@]1([NH2+]CCCO)CCSC1 83775433 572405424 /nfs/dbraw/zinc/40/54/24/572405424.db2.gz LANSGHZPPPZUEK-QMMMGPOBSA-N 2 1 190.312 -0.207 10 0 ABAEMP COC[C@@](C)(C[NH3+])[NH2+]CCCO 83775455 572405508 /nfs/dbraw/zinc/40/55/08/572405508.db2.gz VGWXEIYHBMFZEO-MRVPVSSYSA-N 2 1 176.260 -0.678 10 0 ABAEMP COC[C@](C)(C[NH3+])[NH2+]CCCO 83775456 572405650 /nfs/dbraw/zinc/40/56/50/572405650.db2.gz VGWXEIYHBMFZEO-QMMMGPOBSA-N 2 1 176.260 -0.678 10 0 ABAEMP [NH3+]C[C@@H]([NH2+]CCCO)[C@@H]1CCOC1 83775417 572405814 /nfs/dbraw/zinc/40/58/14/572405814.db2.gz NDCGDJCTEBOVII-RKDXNWHRSA-N 2 1 188.271 -0.678 10 0 ABAEMP [NH3+]C[C@@H]([NH2+]CCCO)[C@H]1CCOC1 83775418 572406367 /nfs/dbraw/zinc/40/63/67/572406367.db2.gz NDCGDJCTEBOVII-DTWKUNHWSA-N 2 1 188.271 -0.678 10 0 ABAEMP [NH3+]C[C@H]([NH2+]CCCO)[C@H]1CCOC1 83775420 572406486 /nfs/dbraw/zinc/40/64/86/572406486.db2.gz NDCGDJCTEBOVII-IUCAKERBSA-N 2 1 188.271 -0.678 10 0 ABAEMP [NH3+]C[C@]1([NH2+]CCCO)CCSC1 83775432 572406824 /nfs/dbraw/zinc/40/68/24/572406824.db2.gz LANSGHZPPPZUEK-MRVPVSSYSA-N 2 1 190.312 -0.207 10 0 ABAEMP [NH3+]C[C@H]([NH2+]CCCO)[C@@H]1CCOC1 83775419 572407118 /nfs/dbraw/zinc/40/71/18/572407118.db2.gz NDCGDJCTEBOVII-BDAKNGLRSA-N 2 1 188.271 -0.678 10 0 ABAEMP Cc1[nH+]cc2n1C[C@@H](C[NH3+])N(C)C2 76604476 572407652 /nfs/dbraw/zinc/40/76/52/572407652.db2.gz JKXUZXBOSROYJM-MRVPVSSYSA-N 2 1 180.255 -0.036 10 0 ABAEMP CC1(C)CC[N@@H+]([C@@H](C[NH3+])CC(N)=O)C1 87251269 572408181 /nfs/dbraw/zinc/40/81/81/572408181.db2.gz VHTBJEKKVKHNDA-MRVPVSSYSA-N 2 1 199.298 -0.079 10 0 ABAEMP CC1(C)CC[N@H+]([C@@H](C[NH3+])CC(N)=O)C1 87251269 572408183 /nfs/dbraw/zinc/40/81/83/572408183.db2.gz VHTBJEKKVKHNDA-MRVPVSSYSA-N 2 1 199.298 -0.079 10 0 ABAEMP Cc1[nH+]cc2n1C[C@H](C[NH3+])N(C)C2 76604474 572408300 /nfs/dbraw/zinc/40/83/00/572408300.db2.gz JKXUZXBOSROYJM-QMMMGPOBSA-N 2 1 180.255 -0.036 10 0 ABAEMP Cn1c(C[NH3+])nc2c1C[N@@H+](C)CC2 76604480 572408661 /nfs/dbraw/zinc/40/86/61/572408661.db2.gz VMPXKWVAVFSQPL-UHFFFAOYSA-N 2 1 180.255 -0.133 10 0 ABAEMP CC1(C)CC[N@@H+]([C@H](C[NH3+])CC(N)=O)C1 87251267 572410277 /nfs/dbraw/zinc/41/02/77/572410277.db2.gz VHTBJEKKVKHNDA-QMMMGPOBSA-N 2 1 199.298 -0.079 10 0 ABAEMP CC1(C)CC[N@H+]([C@H](C[NH3+])CC(N)=O)C1 87251267 572410281 /nfs/dbraw/zinc/41/02/81/572410281.db2.gz VHTBJEKKVKHNDA-QMMMGPOBSA-N 2 1 199.298 -0.079 10 0 ABAEMP CCN1CCC[N@@H+](C)C[C@H]1C[NH3+] 250320568 572411080 /nfs/dbraw/zinc/41/10/80/572411080.db2.gz NCBSJWORQJMLFJ-SECBINFHSA-N 2 1 171.288 -0.029 10 0 ABAEMP CCN1C[C@H](C)[N@H+](C)C[C@H]1C[NH3+] 250233736 572413827 /nfs/dbraw/zinc/41/38/27/572413827.db2.gz GMEWVIIYZKCYOI-DTWKUNHWSA-N 2 1 171.288 -0.031 10 0 ABAEMP CCN1C[C@H](C)[N@@H+](C)C[C@H]1C[NH3+] 250233736 572413830 /nfs/dbraw/zinc/41/38/30/572413830.db2.gz GMEWVIIYZKCYOI-DTWKUNHWSA-N 2 1 171.288 -0.031 10 0 ABAEMP CCN1C[C@@H](C)[N@H+](C)C[C@H]1C[NH3+] 250233740 572412120 /nfs/dbraw/zinc/41/21/20/572412120.db2.gz GMEWVIIYZKCYOI-RKDXNWHRSA-N 2 1 171.288 -0.031 10 0 ABAEMP CCN1C[C@@H](C)[N@@H+](C)C[C@H]1C[NH3+] 250233740 572412121 /nfs/dbraw/zinc/41/21/21/572412121.db2.gz GMEWVIIYZKCYOI-RKDXNWHRSA-N 2 1 171.288 -0.031 10 0 ABAEMP CN(C)CC[N@H+]1C[C@H]2[C@H](C[NH3+])[C@H]2C1 250342854 572416451 /nfs/dbraw/zinc/41/64/51/572416451.db2.gz DOTFNVPCYBKCKL-OWUUHHOZSA-N 2 1 183.299 -0.316 10 0 ABAEMP CC[N@@H+]1[C@H](C)CCNC(=O)[C@H]1CC[NH3+] 250331598 572416500 /nfs/dbraw/zinc/41/65/00/572416500.db2.gz ONTUCQMTWDZTEG-RKDXNWHRSA-N 2 1 199.298 -0.066 10 0 ABAEMP CC[N@H+]1[C@H](C)CCNC(=O)[C@H]1CC[NH3+] 250331598 572416505 /nfs/dbraw/zinc/41/65/05/572416505.db2.gz ONTUCQMTWDZTEG-RKDXNWHRSA-N 2 1 199.298 -0.066 10 0 ABAEMP CC[N@@H+]1[C@@H](C)CCNC(=O)[C@H]1CC[NH3+] 250331597 572418131 /nfs/dbraw/zinc/41/81/31/572418131.db2.gz ONTUCQMTWDZTEG-DTWKUNHWSA-N 2 1 199.298 -0.066 10 0 ABAEMP CC[N@H+]1[C@@H](C)CCNC(=O)[C@H]1CC[NH3+] 250331597 572418133 /nfs/dbraw/zinc/41/81/33/572418133.db2.gz ONTUCQMTWDZTEG-DTWKUNHWSA-N 2 1 199.298 -0.066 10 0 ABAEMP CCC[N@@H+](C)CCNCC(=[NH2+])NO 688694408 572418046 /nfs/dbraw/zinc/41/80/46/572418046.db2.gz UDPXWBCSJYWUMF-UHFFFAOYSA-N 2 1 188.275 -0.126 10 0 ABAEMP CNC(=O)C[N@@H+](C)CC1(CC[NH3+])CC1 83853317 572421688 /nfs/dbraw/zinc/42/16/88/572421688.db2.gz NMZXQZDBGJCFNH-UHFFFAOYSA-N 2 1 199.298 -0.207 10 0 ABAEMP Cc1[nH]cc(C[C@@H]([NH3+])CO)[nH+]1 44464465 572423886 /nfs/dbraw/zinc/42/38/86/572423886.db2.gz RBOVVQXXNODKAE-ZCFIWIBFSA-N 2 1 155.201 -0.420 10 0 ABAEMP C[N@@H+](CC(N)=O)CC1(CC[NH3+])CC1 83853316 572422140 /nfs/dbraw/zinc/42/21/40/572422140.db2.gz GXLQZICDDYRDTA-UHFFFAOYSA-N 2 1 185.271 -0.468 10 0 ABAEMP Cc1[nH]cc(C[C@H]([NH3+])CO)[nH+]1 44464463 572423275 /nfs/dbraw/zinc/42/32/75/572423275.db2.gz RBOVVQXXNODKAE-LURJTMIESA-N 2 1 155.201 -0.420 10 0 ABAEMP [NH3+]CCC1(C[N@@H+]2CCNC(=O)C2)CC1 83853263 572424363 /nfs/dbraw/zinc/42/43/63/572424363.db2.gz CBFCFAYSCSRDKL-UHFFFAOYSA-N 2 1 197.282 -0.453 10 0 ABAEMP [NH3+]CCC1(C[N@H+]2CCNC(=O)C2)CC1 83853263 572424365 /nfs/dbraw/zinc/42/43/65/572424365.db2.gz CBFCFAYSCSRDKL-UHFFFAOYSA-N 2 1 197.282 -0.453 10 0 ABAEMP COC[C@H](C)[NH2+]CC[NH3+] 53195419 572424836 /nfs/dbraw/zinc/42/48/36/572424836.db2.gz OOEISHFASMPYNG-LURJTMIESA-N 2 1 132.207 -0.430 10 0 ABAEMP [NH3+]C[C@@H]([NH3+])C1CCC(O)CC1 44477241 572425258 /nfs/dbraw/zinc/42/52/58/572425258.db2.gz GFLCUCPWSSBVPG-KAVNDROISA-N 2 1 158.245 -0.177 10 0 ABAEMP COC[C@@H](C)[NH2+]CC[NH3+] 53195420 572426451 /nfs/dbraw/zinc/42/64/51/572426451.db2.gz OOEISHFASMPYNG-ZCFIWIBFSA-N 2 1 132.207 -0.430 10 0 ABAEMP [NH3+]C[C@H]([NH3+])C1CCC(O)CC1 44477244 572427078 /nfs/dbraw/zinc/42/70/78/572427078.db2.gz GFLCUCPWSSBVPG-RRQHEKLDSA-N 2 1 158.245 -0.177 10 0 ABAEMP CN(CC(N)=[NH2+])[C@H]1CCC[N@@H+](C)C1 53245527 572430714 /nfs/dbraw/zinc/43/07/14/572430714.db2.gz MVYVSZSRFNMCJM-QMMMGPOBSA-N 2 1 184.287 -0.052 10 0 ABAEMP C[NH2+]CCC[N@@H+](C)CCCO 83824346 572431140 /nfs/dbraw/zinc/43/11/40/572431140.db2.gz POFWOZJZXPBPJA-UHFFFAOYSA-N 2 1 160.261 -0.090 10 0 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/nfs/dbraw/zinc/48/53/42/572485342.db2.gz HRHRLJQFHBRQGP-CIUDSAMLSA-N 2 1 170.256 -0.088 10 0 ABAEMP C[N@H+]1CC[C@H](O)[C@H]1CCC[NH3+] 250630235 572485544 /nfs/dbraw/zinc/48/55/44/572485544.db2.gz QXSYCYHFLVIQJI-SFYZADRCSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[N@H+]1CC[C@H](CC(=O)N[C@H]2C[C@@H]2[NH3+])C1 250592475 572485478 /nfs/dbraw/zinc/48/54/78/572485478.db2.gz HTMFPPSKLRNCFU-VGMNWLOBSA-N 2 1 197.282 -0.456 10 0 ABAEMP CN(C)C[C@H]1C[N@H+](C)CC[C@H]1[NH3+] 250589657 572485574 /nfs/dbraw/zinc/48/55/74/572485574.db2.gz HEXTUPOKFZEURZ-DTWKUNHWSA-N 2 1 171.288 -0.173 10 0 ABAEMP CN(C)C[C@H]1C[N@@H+](C)CC[C@H]1[NH3+] 250589657 572485576 /nfs/dbraw/zinc/48/55/76/572485576.db2.gz HEXTUPOKFZEURZ-DTWKUNHWSA-N 2 1 171.288 -0.173 10 0 ABAEMP C[N@H+]1Cc2c(nc[nH]c2=O)[C@@H](C[NH3+])C1 74246519 572485590 /nfs/dbraw/zinc/48/55/90/572485590.db2.gz DQIZCCLXDHDPOE-LURJTMIESA-N 2 1 194.238 -0.742 10 0 ABAEMP C[N@@H+]1Cc2c(nc[nH]c2=O)[C@@H](C[NH3+])C1 74246519 572485592 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/nfs/dbraw/zinc/48/70/92/572487092.db2.gz GDRNKKNJMCAXLI-AEJSXWLSSA-N 2 1 183.299 -0.173 10 0 ABAEMP CN1C[C@H]2[C@@H](C1)[N@H+](C)C[C@@H]2CC[NH3+] 250582201 572487420 /nfs/dbraw/zinc/48/74/20/572487420.db2.gz GDRNKKNJMCAXLI-IVZWLZJFSA-N 2 1 183.299 -0.173 10 0 ABAEMP CN1C[C@H](CC[NH3+])[C@H]2C[N@H+](C)C[C@H]21 250582201 572487425 /nfs/dbraw/zinc/48/74/25/572487425.db2.gz GDRNKKNJMCAXLI-IVZWLZJFSA-N 2 1 183.299 -0.173 10 0 ABAEMP CN1C[C@H](CC[NH3+])[C@H]2C[N@@H+](C)C[C@H]21 250582201 572487430 /nfs/dbraw/zinc/48/74/30/572487430.db2.gz GDRNKKNJMCAXLI-IVZWLZJFSA-N 2 1 183.299 -0.173 10 0 ABAEMP C[N@H+]1CC[C@@H](O)[C@H]1CCC[NH3+] 250630233 572488131 /nfs/dbraw/zinc/48/81/31/572488131.db2.gz QXSYCYHFLVIQJI-HTQZYQBOSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[N@H+]1CCC[C@@H]1C(=O)NC[C@H]1CC[NH2+]1 250583315 572488228 /nfs/dbraw/zinc/48/82/28/572488228.db2.gz GHSQSTYSBKUJQU-RKDXNWHRSA-N 2 1 197.282 -0.441 10 0 ABAEMP CC[NH2+][C@@H]1CC[N@H+](C)C[C@H]1C(N)=O 250591632 572488236 /nfs/dbraw/zinc/48/82/36/572488236.db2.gz CADDZEOCPCQSJJ-HTQZYQBOSA-N 2 1 185.271 -0.599 10 0 ABAEMP CC[NH2+][C@@H]1CC[N@@H+](C)C[C@H]1C(N)=O 250591632 572488239 /nfs/dbraw/zinc/48/82/39/572488239.db2.gz CADDZEOCPCQSJJ-HTQZYQBOSA-N 2 1 185.271 -0.599 10 0 ABAEMP C[N@H+]1CC[C@H](CC[C@@H]([NH3+])C(N)=O)C1 250630926 572488249 /nfs/dbraw/zinc/48/82/49/572488249.db2.gz RCOBQFCPLIIYEJ-JGVFFNPUSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[N@H+]1CC[C@H](CC(=O)N[C@H]2C[C@H]2[NH3+])C1 250592468 572488332 /nfs/dbraw/zinc/48/83/32/572488332.db2.gz HTMFPPSKLRNCFU-HLTSFMKQSA-N 2 1 197.282 -0.456 10 0 ABAEMP CN1CC[C@@H]2[C@@H](C[NH3+])CC[N@H+]2CC1 250584016 572488503 /nfs/dbraw/zinc/48/85/03/572488503.db2.gz GJEBYEIPIIFWDX-NXEZZACHSA-N 2 1 183.299 -0.029 10 0 ABAEMP C[N@@H+]1CC[C@@H]2[C@@H](C[NH3+])CCN2CC1 250584016 572488506 /nfs/dbraw/zinc/48/85/06/572488506.db2.gz GJEBYEIPIIFWDX-NXEZZACHSA-N 2 1 183.299 -0.029 10 0 ABAEMP C[N@H+]1CC[C@@H]2[C@@H](C[NH3+])CCN2CC1 250584016 572488508 /nfs/dbraw/zinc/48/85/08/572488508.db2.gz GJEBYEIPIIFWDX-NXEZZACHSA-N 2 1 183.299 -0.029 10 0 ABAEMP C[N@H+]1CC[C@@H](CC[C@@H]([NH3+])C(N)=O)C1 250630922 572488625 /nfs/dbraw/zinc/48/86/25/572488625.db2.gz RCOBQFCPLIIYEJ-HTQZYQBOSA-N 2 1 185.271 -0.469 10 0 ABAEMP COC[C@@H]([NH2+]CC[NH3+])C1CC1 87479003 572489999 /nfs/dbraw/zinc/48/99/99/572489999.db2.gz ZRLWARMJKMSLRT-MRVPVSSYSA-N 2 1 158.245 -0.040 10 0 ABAEMP C[N@H+]1CCC[C@@H]1C(=O)N[C@@H]1C[C@H]1[NH3+] 250600211 572490067 /nfs/dbraw/zinc/49/00/67/572490067.db2.gz JUUURMSERLZZBO-BWZBUEFSSA-N 2 1 183.255 -0.704 10 0 ABAEMP C[N@H+]1CCC[C@H]([C@@H]([NH3+])CCC(N)=O)C1 250598625 572490226 /nfs/dbraw/zinc/49/02/26/572490226.db2.gz JKHXKSWAECHPRA-IUCAKERBSA-N 2 1 199.298 -0.079 10 0 ABAEMP COC[C@H]([NH2+]CC[NH3+])C1CC1 87478980 572490540 /nfs/dbraw/zinc/49/05/40/572490540.db2.gz ZRLWARMJKMSLRT-QMMMGPOBSA-N 2 1 158.245 -0.040 10 0 ABAEMP C[N@H+]1CCC[C@H]1C[C@@H](O)C[NH3+] 250607171 572490686 /nfs/dbraw/zinc/49/06/86/572490686.db2.gz 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/nfs/dbraw/zinc/67/93/16/572679316.db2.gz RAQBWONSYKMBEL-QMMMGPOBSA-N 2 1 175.276 -0.711 10 0 ABAEMP C[N@H+]1CCN2CC[C@@H](C[NH3+])C[C@H]2C1 250368094 572679419 /nfs/dbraw/zinc/67/94/19/572679419.db2.gz HCRPTINCDIKFMO-ZJUUUORDSA-N 2 1 183.299 -0.029 10 0 ABAEMP CN1CC[N@@H+]2CC[C@@H](C[NH3+])C[C@H]2C1 250368094 572679425 /nfs/dbraw/zinc/67/94/25/572679425.db2.gz HCRPTINCDIKFMO-ZJUUUORDSA-N 2 1 183.299 -0.029 10 0 ABAEMP CN1CC[N@H+]2CC[C@@H](C[NH3+])C[C@H]2C1 250368094 572679430 /nfs/dbraw/zinc/67/94/30/572679430.db2.gz HCRPTINCDIKFMO-ZJUUUORDSA-N 2 1 183.299 -0.029 10 0 ABAEMP [NH3+]CC[NH2+]CCOCC(F)F 307866660 572679857 /nfs/dbraw/zinc/67/98/57/572679857.db2.gz JTMRQJDQHFUTJC-UHFFFAOYSA-N 2 1 168.187 -0.184 10 0 ABAEMP C[N@@H+](CCCCF)C[C@@H](O)C[NH3+] 308093879 572679995 /nfs/dbraw/zinc/67/99/95/572679995.db2.gz WGPZCQBEYCOVNW-QMMMGPOBSA-N 2 1 178.251 -0.013 10 0 ABAEMP C[N@@H+](CCCCF)C[C@H](O)C[NH3+] 308093878 572681012 /nfs/dbraw/zinc/68/10/12/572681012.db2.gz WGPZCQBEYCOVNW-MRVPVSSYSA-N 2 1 178.251 -0.013 10 0 ABAEMP C[N@H+]1C[C@@H](N)[C@@H](C(C)(C)O)C1 250368783 572681431 /nfs/dbraw/zinc/68/14/31/572681431.db2.gz RHRQJQWJWROKPY-NKWVEPMBSA-N 2 1 158.245 -0.354 10 0 ABAEMP CC[N@@H+](C)CC[C@@H](O)C[NH2+]C 307868129 572681910 /nfs/dbraw/zinc/68/19/10/572681910.db2.gz KGBCFWWKQRGWFT-MRVPVSSYSA-N 2 1 160.261 -0.092 10 0 ABAEMP CC[N@@H+](C)CC[C@H](O)C[NH2+]C 307868134 572682364 /nfs/dbraw/zinc/68/23/64/572682364.db2.gz KGBCFWWKQRGWFT-QMMMGPOBSA-N 2 1 160.261 -0.092 10 0 ABAEMP C[N@H+]1C[C@@H](N)[C@H](C(C)(C)O)C1 250368786 572682871 /nfs/dbraw/zinc/68/28/71/572682871.db2.gz RHRQJQWJWROKPY-RNFRBKRXSA-N 2 1 158.245 -0.354 10 0 ABAEMP COC(=O)[C@@H]1[C@@H]([NH3+])CC[N@@H+](C)[C@@H]1C 253484669 572685091 /nfs/dbraw/zinc/68/50/91/572685091.db2.gz IVNFHNLIJXRTIC-CSMHCCOUSA-N 2 1 186.255 -0.173 10 0 ABAEMP COC(=O)[C@@H]1[C@@H]([NH3+])CC[N@@H+](C)[C@H]1C 253484670 572685790 /nfs/dbraw/zinc/68/57/90/572685790.db2.gz IVNFHNLIJXRTIC-FXQIFTODSA-N 2 1 186.255 -0.173 10 0 ABAEMP CNC(=O)C[C@H](C[NH3+])[NH2+]C[C@H]1C[C@H]1C 252947214 572688630 /nfs/dbraw/zinc/68/86/30/572688630.db2.gz AEZVCWPKVVFAIM-IWSPIJDZSA-N 2 1 199.298 -0.305 10 0 ABAEMP CNC(=O)C[C@H](C[NH3+])[NH2+]C[C@@H]1C[C@H]1C 252947211 572688827 /nfs/dbraw/zinc/68/88/27/572688827.db2.gz AEZVCWPKVVFAIM-HRDYMLBCSA-N 2 1 199.298 -0.305 10 0 ABAEMP CN(CC[NH3+])C(=O)[C@@H]1CC[N@@H+](C)C1 54417392 572688847 /nfs/dbraw/zinc/68/88/47/572688847.db2.gz LDMZZYXKKKXUSH-MRVPVSSYSA-N 2 1 185.271 -0.645 10 0 ABAEMP C[C@@H]([NH3+])C(=O)OCC[NH+](C)C 238408755 572689484 /nfs/dbraw/zinc/68/94/84/572689484.db2.gz INCGCPNNUSKLSA-ZCFIWIBFSA-N 2 1 160.217 -0.562 10 0 ABAEMP C[C@H]1C(=O)NCCC[N@H+]1C[C@H](C)C[NH3+] 253484210 572689663 /nfs/dbraw/zinc/68/96/63/572689663.db2.gz FOCCDTDDGATYNM-BDAKNGLRSA-N 2 1 199.298 -0.208 10 0 ABAEMP C[C@H]1C(=O)NCCC[N@@H+]1C[C@H](C)C[NH3+] 253484210 572689666 /nfs/dbraw/zinc/68/96/66/572689666.db2.gz FOCCDTDDGATYNM-BDAKNGLRSA-N 2 1 199.298 -0.208 10 0 ABAEMP C[C@@H]1C[C@H]1C[NH2+][C@H](C[NH3+])CO 252970544 572690210 /nfs/dbraw/zinc/69/02/10/572690210.db2.gz WZAZODXKKVEYMR-GJMOJQLCSA-N 2 1 158.245 -0.448 10 0 ABAEMP C[C@H](C[NH3+])C[N@H+]1CCCNC(=O)[C@H]1C 253484211 572690464 /nfs/dbraw/zinc/69/04/64/572690464.db2.gz FOCCDTDDGATYNM-RKDXNWHRSA-N 2 1 199.298 -0.208 10 0 ABAEMP C[C@H](C[NH3+])C[N@@H+]1CCCNC(=O)[C@H]1C 253484211 572690459 /nfs/dbraw/zinc/69/04/59/572690459.db2.gz FOCCDTDDGATYNM-RKDXNWHRSA-N 2 1 199.298 -0.208 10 0 ABAEMP C[C@@H]1[C@H](C[NH3+])[C@@H](O)C[N@H+]1C1CC1 253485540 572692226 /nfs/dbraw/zinc/69/22/26/572692226.db2.gz PJSILICPTDHYGZ-YEPSODPASA-N 2 1 170.256 -0.211 10 0 ABAEMP C[C@@H]1[C@H](C[NH3+])[C@@H](O)C[N@H+]1C 253485110 572692642 /nfs/dbraw/zinc/69/26/42/572692642.db2.gz MBAZPSZSROCSMZ-VQVTYTSYSA-N 2 1 144.218 -0.744 10 0 ABAEMP C[C@@H]1[C@@H](C[NH3+])[C@@H](O)C[N@H+]1C 253485109 572692987 /nfs/dbraw/zinc/69/29/87/572692987.db2.gz MBAZPSZSROCSMZ-QYNIQEEDSA-N 2 1 144.218 -0.744 10 0 ABAEMP C[C@@H]1[C@@H](C[NH3+])[C@@H](O)C[N@H+]1C1CC1 253485539 572693581 /nfs/dbraw/zinc/69/35/81/572693581.db2.gz PJSILICPTDHYGZ-VDAHYXPESA-N 2 1 170.256 -0.211 10 0 ABAEMP C[C@@H]1[C@@H]2[C@@H]([NH3+])[C@@H]2C[N@H+]1C 253486776 572695534 /nfs/dbraw/zinc/69/55/34/572695534.db2.gz ZNLREFDLKMZOOL-JWXFUTCRSA-N 2 1 126.203 -0.106 10 0 ABAEMP C[C@@H]1[C@H](C[NH3+])[C@@H](O)CC[N@H+]1C 253485991 572695661 /nfs/dbraw/zinc/69/56/61/572695661.db2.gz SZXONZNVRWVGAG-CSMHCCOUSA-N 2 1 158.245 -0.354 10 0 ABAEMP Cn1c[nH+]cc1C[C@@H](C[NH3+])CO 85167766 572695678 /nfs/dbraw/zinc/69/56/78/572695678.db2.gz SQASOHJKCXWMAV-ZETCQYMHSA-N 2 1 169.228 -0.470 10 0 ABAEMP C[C@@H]1[C@H]2[C@@H](C[N@H+]1C)[C@H]2[NH3+] 253486777 572695972 /nfs/dbraw/zinc/69/59/72/572695972.db2.gz ZNLREFDLKMZOOL-MVIOUDGNSA-N 2 1 126.203 -0.106 10 0 ABAEMP C[C@@H]1C[C@H](O)[C@@H](C[NH3+])C[N@H+]1C 253486661 572696147 /nfs/dbraw/zinc/69/61/47/572696147.db2.gz YRXOKAYFMVNNQT-CSMHCCOUSA-N 2 1 158.245 -0.354 10 0 ABAEMP C[C@@H]1C[C@H]([NH3+])[C@@H](N)C[N@H+]1C 253486056 572696445 /nfs/dbraw/zinc/69/64/45/572696445.db2.gz UFCCAENDUGKAOR-VQVTYTSYSA-N 2 1 143.234 -0.635 10 0 ABAEMP C[C@@H]1C[C@@H](O)[C@@H](C[NH3+])C[N@H+]1C 253486662 572696771 /nfs/dbraw/zinc/69/67/71/572696771.db2.gz YRXOKAYFMVNNQT-GJMOJQLCSA-N 2 1 158.245 -0.354 10 0 ABAEMP C[C@@H]1[C@@H](C[NH3+])[C@@H](O)CC[N@H+]1C 253485992 572696898 /nfs/dbraw/zinc/69/68/98/572696898.db2.gz SZXONZNVRWVGAG-PRJMDXOYSA-N 2 1 158.245 -0.354 10 0 ABAEMP C[C@@H]1C[C@H]([NH3+])[C@@H](N)[C@@H](C)[N@H+]1C 253486788 572697107 /nfs/dbraw/zinc/69/71/07/572697107.db2.gz ZOYUGUQPSKCPDT-NGJRWZKOSA-N 2 1 157.261 -0.247 10 0 ABAEMP C[C@H]1[C@H](N)[C@@H]([NH3+])C[C@@H](C)[N@@H+]1C 253486787 572697477 /nfs/dbraw/zinc/69/74/77/572697477.db2.gz ZOYUGUQPSKCPDT-KVPKETBZSA-N 2 1 157.261 -0.247 10 0 ABAEMP Cn1c[nH+]cc1C[C@H](C[NH3+])CO 85167769 572697553 /nfs/dbraw/zinc/69/75/53/572697553.db2.gz SQASOHJKCXWMAV-SSDOTTSWSA-N 2 1 169.228 -0.470 10 0 ABAEMP C[C@@H]1C[C@H]([NH3+])[C@H](N)[C@@H](C)[N@H+]1C 253486789 572698152 /nfs/dbraw/zinc/69/81/52/572698152.db2.gz ZOYUGUQPSKCPDT-OOJXKGFFSA-N 2 1 157.261 -0.247 10 0 ABAEMP C[C@@H]1C[C@@H]([NH3+])[C@@H](N)C[N@H+]1C 253486055 572698212 /nfs/dbraw/zinc/69/82/12/572698212.db2.gz UFCCAENDUGKAOR-QYNIQEEDSA-N 2 1 143.234 -0.635 10 0 ABAEMP C[C@H]1CC[N@H+](CCC(N)=O)C[C@@H]1[NH3+] 70534345 572698722 /nfs/dbraw/zinc/69/87/22/572698722.db2.gz ZABFZSHNAGBUBV-YUMQZZPRSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[C@H]1CC[N@@H+](CCC(N)=O)C[C@@H]1[NH3+] 70534345 572698726 /nfs/dbraw/zinc/69/87/26/572698726.db2.gz ZABFZSHNAGBUBV-YUMQZZPRSA-N 2 1 185.271 -0.469 10 0 ABAEMP Cn1c[nH+]cc1[C@@H](C[NH3+])CCO 85182844 572699970 /nfs/dbraw/zinc/69/99/70/572699970.db2.gz NLSOHYYDUQEOAJ-SSDOTTSWSA-N 2 1 169.228 -0.155 10 0 ABAEMP Cn1c[nH+]cc1[C@H](C[NH3+])CCO 85182842 572700998 /nfs/dbraw/zinc/70/09/98/572700998.db2.gz NLSOHYYDUQEOAJ-ZETCQYMHSA-N 2 1 169.228 -0.155 10 0 ABAEMP C[C@@H]1CC[N@H+](CCC(N)=O)C[C@@H]1[NH3+] 70534344 572701348 /nfs/dbraw/zinc/70/13/48/572701348.db2.gz ZABFZSHNAGBUBV-SFYZADRCSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[C@@H]1CC[N@@H+](CCC(N)=O)C[C@@H]1[NH3+] 70534344 572701352 /nfs/dbraw/zinc/70/13/52/572701352.db2.gz ZABFZSHNAGBUBV-SFYZADRCSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[N@H+]1CCOC[C@H]1C[C@H](C[NH3+])CO 250378594 572702131 /nfs/dbraw/zinc/70/21/31/572702131.db2.gz LJWPPRJEFJYRPW-RKDXNWHRSA-N 2 1 188.271 -0.726 10 0 ABAEMP CC[C@@H](C)[N@@H+]1CC(=O)N[C@H](CC[NH3+])C1 253620178 572703266 /nfs/dbraw/zinc/70/32/66/572703266.db2.gz PCEJABOPGZPFSP-RKDXNWHRSA-N 2 1 199.298 -0.066 10 0 ABAEMP C[N@H+]1CCOC[C@@H]1C[C@H](C[NH3+])CO 250378591 572703788 /nfs/dbraw/zinc/70/37/88/572703788.db2.gz LJWPPRJEFJYRPW-BDAKNGLRSA-N 2 1 188.271 -0.726 10 0 ABAEMP CC[C@H](C)[N@@H+]1CC(=O)N[C@H](CC[NH3+])C1 253620177 572704917 /nfs/dbraw/zinc/70/49/17/572704917.db2.gz PCEJABOPGZPFSP-DTWKUNHWSA-N 2 1 199.298 -0.066 10 0 ABAEMP [NH3+]CCN1CCC[N@@H+](CCF)CC1 87774447 572704973 /nfs/dbraw/zinc/70/49/73/572704973.db2.gz GQGRRYGMHZQWNY-UHFFFAOYSA-N 2 1 189.278 -0.078 10 0 ABAEMP C[C@H](CO)[N@H+]1CCO[C@@H](CC[NH3+])C1 238433180 572705875 /nfs/dbraw/zinc/70/58/75/572705875.db2.gz JHAJROVPVDHUPI-BDAKNGLRSA-N 2 1 188.271 -0.583 10 0 ABAEMP COC(=O)C[N@@H+]1C[C@H]2[C@H](C[NH3+])[C@H]2C1 253621507 572707221 /nfs/dbraw/zinc/70/72/21/572707221.db2.gz DRVNRCUJWWTFQF-WHUPJOBBSA-N 2 1 184.239 -0.704 10 0 ABAEMP COC(=O)C[N@H+]1C[C@H]2[C@H](C[NH3+])[C@H]2C1 253621507 572707225 /nfs/dbraw/zinc/70/72/25/572707225.db2.gz DRVNRCUJWWTFQF-WHUPJOBBSA-N 2 1 184.239 -0.704 10 0 ABAEMP Cc1[nH+]ccn1CC[NH2+]C[C@@H](O)CO 85248555 572710690 /nfs/dbraw/zinc/71/06/90/572710690.db2.gz XOXOJZCQHYDNDT-SECBINFHSA-N 2 1 199.254 -0.866 10 0 ABAEMP C[N@@H+](CCCC[NH3+])C(CO)CO 308097556 572711194 /nfs/dbraw/zinc/71/11/94/572711194.db2.gz DQXBDXKTUMLYLV-UHFFFAOYSA-N 2 1 176.260 -0.990 10 0 ABAEMP Cc1[nH+]ccn1CC[NH2+]C[C@H](O)CO 85248553 572712129 /nfs/dbraw/zinc/71/21/29/572712129.db2.gz XOXOJZCQHYDNDT-VIFPVBQESA-N 2 1 199.254 -0.866 10 0 ABAEMP CC[C@](C[NH3+])(COC)[NH2+]C 70624600 572712709 /nfs/dbraw/zinc/71/27/09/572712709.db2.gz WKJWIEPKEAHBEG-ZETCQYMHSA-N 2 1 146.234 -0.040 10 0 ABAEMP CC[C@@](C[NH3+])(COC)[NH2+]C 70624599 572712765 /nfs/dbraw/zinc/71/27/65/572712765.db2.gz WKJWIEPKEAHBEG-SSDOTTSWSA-N 2 1 146.234 -0.040 10 0 ABAEMP CC[C@]([NH3+])(C[NH3+])COC 70624572 572712867 /nfs/dbraw/zinc/71/28/67/572712867.db2.gz GLQGJMZMKMOUPR-LURJTMIESA-N 2 1 132.207 -0.301 10 0 ABAEMP CC[C@@]([NH3+])(C[NH3+])COC 70624571 572713097 /nfs/dbraw/zinc/71/30/97/572713097.db2.gz GLQGJMZMKMOUPR-ZCFIWIBFSA-N 2 1 132.207 -0.301 10 0 ABAEMP CC1(C[NH2+]CC[NH3+])COC1 70617452 572713468 /nfs/dbraw/zinc/71/34/68/572713468.db2.gz WNBBWKYBHZBHIY-UHFFFAOYSA-N 2 1 144.218 -0.429 10 0 ABAEMP C[C@H](C[NH3+])OCC[NH+]1CCOCC1 74495117 572713989 /nfs/dbraw/zinc/71/39/89/572713989.db2.gz FSICQUNNKFLVCE-SECBINFHSA-N 2 1 188.271 -0.318 10 0 ABAEMP C[C@@H](C[NH3+])OCC[NH+]1CCOCC1 74495115 572715288 /nfs/dbraw/zinc/71/52/88/572715288.db2.gz FSICQUNNKFLVCE-VIFPVBQESA-N 2 1 188.271 -0.318 10 0 ABAEMP NC(=O)[C@H]1CC[N@@H+](CCC[NH3+])C1 236178329 572716510 /nfs/dbraw/zinc/71/65/10/572716510.db2.gz GYWWYFIMZZCNHP-ZETCQYMHSA-N 2 1 171.244 -0.858 10 0 ABAEMP COC[C@H](C[NH3+])[NH2+][C@H](C)CCO 308098692 572716865 /nfs/dbraw/zinc/71/68/65/572716865.db2.gz FLMDQLQMYXCJPC-SFYZADRCSA-N 2 1 176.260 -0.679 10 0 ABAEMP [NH3+]C[C@]1([NH2+]CCCCO)CCOC1 236178429 572717335 /nfs/dbraw/zinc/71/73/35/572717335.db2.gz RRBITDMLIGMTEH-SECBINFHSA-N 2 1 188.271 -0.534 10 0 ABAEMP C[C@H]([NH3+])[C@@H](C)[NH2+]CC[S@@](C)=O 307881769 572717763 /nfs/dbraw/zinc/71/77/63/572717763.db2.gz RCDYQKQOVLYIMW-MVKOHCKWSA-N 2 1 178.301 -0.310 10 0 ABAEMP CC[N@@H+]1CCCN(C)[C@@H](C[NH3+])C1 250382066 572717817 /nfs/dbraw/zinc/71/78/17/572717817.db2.gz XCEVQILEBKLGEA-VIFPVBQESA-N 2 1 171.288 -0.029 10 0 ABAEMP CC[N@H+]1CCCN(C)[C@@H](C[NH3+])C1 250382066 572717819 /nfs/dbraw/zinc/71/78/19/572717819.db2.gz XCEVQILEBKLGEA-VIFPVBQESA-N 2 1 171.288 -0.029 10 0 ABAEMP COC[C@H](C[NH3+])[NH2+][C@@H](C)CCO 308098694 572717885 /nfs/dbraw/zinc/71/78/85/572717885.db2.gz FLMDQLQMYXCJPC-YUMQZZPRSA-N 2 1 176.260 -0.679 10 0 ABAEMP COC[C@@H](C[NH3+])[NH2+][C@H](C)CCO 308098689 572718223 /nfs/dbraw/zinc/71/82/23/572718223.db2.gz FLMDQLQMYXCJPC-HTQZYQBOSA-N 2 1 176.260 -0.679 10 0 ABAEMP C[C@H](O)C[N@H+]1CCO[C@@H](CC[NH3+])C1 238440047 572718300 /nfs/dbraw/zinc/71/83/00/572718300.db2.gz RWWAJTLVYVAQJP-IUCAKERBSA-N 2 1 188.271 -0.583 10 0 ABAEMP NC(=O)[C@H]1CC[N@@H+](CCCCC[NH3+])C1 236178584 572719033 /nfs/dbraw/zinc/71/90/33/572719033.db2.gz NIVRTDDJLYHWCK-VIFPVBQESA-N 2 1 199.298 -0.077 10 0 ABAEMP NC(=O)[C@@H]1CC[N@@H+](CCCCC[NH3+])C1 236178476 572719346 /nfs/dbraw/zinc/71/93/46/572719346.db2.gz NIVRTDDJLYHWCK-SECBINFHSA-N 2 1 199.298 -0.077 10 0 ABAEMP C[C@H](O)C[NH2+]CCC[NH2+]CCC[NH3+] 238442801 572719743 /nfs/dbraw/zinc/71/97/43/572719743.db2.gz BZBDPBHYQHYBCR-VIFPVBQESA-N 3 1 189.303 -0.715 10 0 ABAEMP C[N@@H+]1CCCN2CC[NH2+]C[C@H]2C1 250383281 572720236 /nfs/dbraw/zinc/72/02/36/572720236.db2.gz MNHCWZXDFKCMIK-VIFPVBQESA-N 2 1 169.272 -0.404 10 0 ABAEMP C[N@H+]1CCCN2CC[NH2+]C[C@H]2C1 250383281 572720241 /nfs/dbraw/zinc/72/02/41/572720241.db2.gz MNHCWZXDFKCMIK-VIFPVBQESA-N 2 1 169.272 -0.404 10 0 ABAEMP C[C@H]([NH3+])[C@@H](C)[NH2+]CC[S@](C)=O 307881766 572720455 /nfs/dbraw/zinc/72/04/55/572720455.db2.gz RCDYQKQOVLYIMW-CVJICSNFSA-N 2 1 178.301 -0.310 10 0 ABAEMP C[C@H]([NH3+])[C@H](C)[NH2+]CC[S@](C)=O 307881767 572720495 /nfs/dbraw/zinc/72/04/95/572720495.db2.gz RCDYQKQOVLYIMW-HFJPGXAFSA-N 2 1 178.301 -0.310 10 0 ABAEMP CC[C@](C)([NH2+]CCN)C(N)=O 307884942 572721303 /nfs/dbraw/zinc/72/13/03/572721303.db2.gz UHFPNVZUCHQFCR-ZETCQYMHSA-N 2 1 159.233 -0.811 10 0 ABAEMP [NH3+]CCCCC[N@H+]1C[C@H](O)[C@H](O)C1 236179071 572721420 /nfs/dbraw/zinc/72/14/20/572721420.db2.gz PLLZGLKXVAEVPH-DTORHVGOSA-N 2 1 188.271 -0.847 10 0 ABAEMP CC(C)(CCO)C[NH2+]CC[NH3+] 307886449 572727928 /nfs/dbraw/zinc/72/79/28/572727928.db2.gz VNVKPJXNUCTXOI-UHFFFAOYSA-N 2 1 160.261 -0.057 10 0 ABAEMP C[N@H+]1CCN2CC[C@@H](C[NH3+])[C@H]2C1 250395186 572729995 /nfs/dbraw/zinc/72/99/95/572729995.db2.gz QSWPQGYMFUGNIY-DTWKUNHWSA-N 2 1 169.272 -0.419 10 0 ABAEMP [NH3+]CC[NH2+]CC1(CCO)CC1 307887900 572730180 /nfs/dbraw/zinc/73/01/80/572730180.db2.gz WNTATLFLXXGLAF-UHFFFAOYSA-N 2 1 158.245 -0.303 10 0 ABAEMP C[N@H+]1CCN2CC[C@H]([NH3+])C[C@H]2C1 250395105 572730794 /nfs/dbraw/zinc/73/07/94/572730794.db2.gz QRCDTYSLRJLTKN-IUCAKERBSA-N 2 1 169.272 -0.277 10 0 ABAEMP Cc1ccn(CC[NH2+]CC[NH3+])n1 238464296 572730934 /nfs/dbraw/zinc/73/09/34/572730934.db2.gz IIPSKEGVDULRTQ-UHFFFAOYSA-N 2 1 168.244 -0.260 10 0 ABAEMP CN1CC[N@H+](CC2COC2)C[C@H]1C[NH3+] 250398861 572731618 /nfs/dbraw/zinc/73/16/18/572731618.db2.gz RYNCLXBFXBSQDD-SNVBAGLBSA-N 2 1 199.298 -0.793 10 0 ABAEMP CN1CC[N@@H+](CC2COC2)C[C@H]1C[NH3+] 250398861 572731620 /nfs/dbraw/zinc/73/16/20/572731620.db2.gz RYNCLXBFXBSQDD-SNVBAGLBSA-N 2 1 199.298 -0.793 10 0 ABAEMP C[N@H+]1CCN2CC[C@@H](C[NH3+])[C@@H]2C1 250395189 572732331 /nfs/dbraw/zinc/73/23/31/572732331.db2.gz QSWPQGYMFUGNIY-IUCAKERBSA-N 2 1 169.272 -0.419 10 0 ABAEMP C[N@H+]1CCN2CC[C@H](C[NH3+])[C@H]2C1 250395193 572732740 /nfs/dbraw/zinc/73/27/40/572732740.db2.gz QSWPQGYMFUGNIY-RKDXNWHRSA-N 2 1 169.272 -0.419 10 0 ABAEMP C[N@H+]1CCN2CC[C@@H]([NH3+])C[C@@H]2C1 250395110 572732952 /nfs/dbraw/zinc/73/29/52/572732952.db2.gz QRCDTYSLRJLTKN-RKDXNWHRSA-N 2 1 169.272 -0.277 10 0 ABAEMP C[N@H+]1CCN2C[C@H](C[NH3+])C[C@H]2C1 250397583 572733540 /nfs/dbraw/zinc/73/35/40/572733540.db2.gz RMWLMZKRQHKLFX-IUCAKERBSA-N 2 1 169.272 -0.419 10 0 ABAEMP CN1CC[N@@H+]2C[C@H](C[NH3+])C[C@H]2C1 250397583 572733545 /nfs/dbraw/zinc/73/35/45/572733545.db2.gz RMWLMZKRQHKLFX-IUCAKERBSA-N 2 1 169.272 -0.419 10 0 ABAEMP CN1CC[N@H+]2C[C@H](C[NH3+])C[C@H]2C1 250397583 572733548 /nfs/dbraw/zinc/73/35/48/572733548.db2.gz RMWLMZKRQHKLFX-IUCAKERBSA-N 2 1 169.272 -0.419 10 0 ABAEMP CC[N@H+]1C[C@@H](C[NH3+])N(C)C[C@H]1C 250403111 572734418 /nfs/dbraw/zinc/73/44/18/572734418.db2.gz ZIVJYBLGGDAZAK-RKDXNWHRSA-N 2 1 171.288 -0.031 10 0 ABAEMP CCN1CC[N@@H+](C)C[C@H]1CC[NH3+] 250401570 572734531 /nfs/dbraw/zinc/73/45/31/572734531.db2.gz ZDESAJHPYQZALV-SECBINFHSA-N 2 1 171.288 -0.029 10 0 ABAEMP CC[N@H+]1C[C@H](C[NH3+])N(C)C[C@H]1C 250403108 572734635 /nfs/dbraw/zinc/73/46/35/572734635.db2.gz ZIVJYBLGGDAZAK-BDAKNGLRSA-N 2 1 171.288 -0.031 10 0 ABAEMP CC[N@H+]1CCN(CC[NH3+])[C@@H](C)C1 250400667 572735245 /nfs/dbraw/zinc/73/52/45/572735245.db2.gz ZCKXWGFOKXSHCC-VIFPVBQESA-N 2 1 171.288 -0.029 10 0 ABAEMP COC(C[N@H+]1CC[C@@H](C[NH3+])C1)OC 85351424 572735814 /nfs/dbraw/zinc/73/58/14/572735814.db2.gz PVSNQMBYSNOTMC-QMMMGPOBSA-N 2 1 188.271 -0.114 10 0 ABAEMP C[N@H+]1CCN2C[C@@H](C[NH3+])C[C@@H]2C1 250397586 572735300 /nfs/dbraw/zinc/73/53/00/572735300.db2.gz RMWLMZKRQHKLFX-RKDXNWHRSA-N 2 1 169.272 -0.419 10 0 ABAEMP CN1CC[N@@H+]2C[C@@H](C[NH3+])C[C@@H]2C1 250397586 572735303 /nfs/dbraw/zinc/73/53/03/572735303.db2.gz RMWLMZKRQHKLFX-RKDXNWHRSA-N 2 1 169.272 -0.419 10 0 ABAEMP CN1CC[N@H+]2C[C@@H](C[NH3+])C[C@@H]2C1 250397586 572735309 /nfs/dbraw/zinc/73/53/09/572735309.db2.gz RMWLMZKRQHKLFX-RKDXNWHRSA-N 2 1 169.272 -0.419 10 0 ABAEMP NC(=O)CC[NH2+]C[C@H]1CCC[NH2+]1 236190473 572735406 /nfs/dbraw/zinc/73/54/06/572735406.db2.gz KGSAPTKFTUJNDD-SSDOTTSWSA-N 2 1 171.244 -0.797 10 0 ABAEMP COC(C[N@H+]1CC[C@H](C[NH3+])C1)OC 85351423 572735413 /nfs/dbraw/zinc/73/54/13/572735413.db2.gz PVSNQMBYSNOTMC-MRVPVSSYSA-N 2 1 188.271 -0.114 10 0 ABAEMP NC(=O)CC[NH2+]C[C@@H]1CCC[NH2+]1 236189193 572735601 /nfs/dbraw/zinc/73/56/01/572735601.db2.gz KGSAPTKFTUJNDD-ZETCQYMHSA-N 2 1 171.244 -0.797 10 0 ABAEMP C[N@H+]1CCN2C[C@@H](C[NH3+])C[C@H]2C1 250397578 572736056 /nfs/dbraw/zinc/73/60/56/572736056.db2.gz RMWLMZKRQHKLFX-BDAKNGLRSA-N 2 1 169.272 -0.419 10 0 ABAEMP CN1CC[N@@H+]2C[C@@H](C[NH3+])C[C@H]2C1 250397578 572736062 /nfs/dbraw/zinc/73/60/62/572736062.db2.gz RMWLMZKRQHKLFX-BDAKNGLRSA-N 2 1 169.272 -0.419 10 0 ABAEMP CN1CC[N@H+]2C[C@@H](C[NH3+])C[C@H]2C1 250397578 572736065 /nfs/dbraw/zinc/73/60/65/572736065.db2.gz RMWLMZKRQHKLFX-BDAKNGLRSA-N 2 1 169.272 -0.419 10 0 ABAEMP NC(=O)[C@@H]1CC[N@@H+](CCCC[NH3+])C1 236194587 572736852 /nfs/dbraw/zinc/73/68/52/572736852.db2.gz NRPJHXFPRORBQN-MRVPVSSYSA-N 2 1 185.271 -0.468 10 0 ABAEMP CC[NH2+][C@@H](C[NH3+])CC(OC)OC 85418554 572737208 /nfs/dbraw/zinc/73/72/08/572737208.db2.gz SLUADJOLWNSGCC-SSDOTTSWSA-N 2 1 176.260 -0.068 10 0 ABAEMP NC(=O)[C@H]1CC[N@@H+](CCCC[NH3+])C1 236194702 572738324 /nfs/dbraw/zinc/73/83/24/572738324.db2.gz NRPJHXFPRORBQN-QMMMGPOBSA-N 2 1 185.271 -0.468 10 0 ABAEMP C[NH2+][C@H](C[NH3+])CC(OC)OC 85418551 572738684 /nfs/dbraw/zinc/73/86/84/572738684.db2.gz RQJHXJGEXZHORA-LURJTMIESA-N 2 1 162.233 -0.458 10 0 ABAEMP CC[NH2+][C@H](C[NH3+])CC(OC)OC 85418553 572739696 /nfs/dbraw/zinc/73/96/96/572739696.db2.gz SLUADJOLWNSGCC-ZETCQYMHSA-N 2 1 176.260 -0.068 10 0 ABAEMP C[NH2+][C@@H](C[NH3+])CC(OC)OC 85418552 572740808 /nfs/dbraw/zinc/74/08/08/572740808.db2.gz RQJHXJGEXZHORA-ZCFIWIBFSA-N 2 1 162.233 -0.458 10 0 ABAEMP CN(C[C@@H]1CC[N@@H+](C)C1)C1C[NH2+]C1 70822170 572746234 /nfs/dbraw/zinc/74/62/34/572746234.db2.gz FKJNZXKXHGANNW-SECBINFHSA-N 2 1 183.299 -0.158 10 0 ABAEMP CN(C[C@H]1CC[N@@H+](C)C1)C1C[NH2+]C1 70822169 572745092 /nfs/dbraw/zinc/74/50/92/572745092.db2.gz FKJNZXKXHGANNW-VIFPVBQESA-N 2 1 183.299 -0.158 10 0 ABAEMP CNC(=O)CC[N@H+]1CC[C@@H](C[NH2+]C)C1 70800108 572746005 /nfs/dbraw/zinc/74/60/05/572746005.db2.gz SLKJBSKKXXGRLJ-VIFPVBQESA-N 2 1 199.298 -0.336 10 0 ABAEMP COCC[N@@H+](CCO)CCC[NH3+] 70843765 572750122 /nfs/dbraw/zinc/75/01/22/572750122.db2.gz CSZHEYUPQAPFDB-UHFFFAOYSA-N 2 1 176.260 -0.724 10 0 ABAEMP C[N@@H+](CCO)C[C@@H](O)CC(C)(C)[NH3+] 117691958 572750731 /nfs/dbraw/zinc/75/07/31/572750731.db2.gz SJLXPCFXDQCGMK-QMMMGPOBSA-N 2 1 190.287 -0.601 10 0 ABAEMP [NH3+]CCC[NH2+]Cc1ccc(=O)[nH]n1 236206832 572756192 /nfs/dbraw/zinc/75/61/92/572756192.db2.gz FXYZEOFPCZHIQI-UHFFFAOYSA-N 2 1 182.227 -0.792 10 0 ABAEMP CN(C[C@H]1CC[N@@H+](C)C1)C(=O)CC[NH3+] 70916568 572757300 /nfs/dbraw/zinc/75/73/00/572757300.db2.gz ZDFSZAODLHKTNZ-VIFPVBQESA-N 2 1 199.298 -0.255 10 0 ABAEMP C[C@@H](O)CC[NH2+][C@H](C)C[NH3+] 235254875 572757572 /nfs/dbraw/zinc/75/75/72/572757572.db2.gz MROMOBUPURFELX-RNFRBKRXSA-N 2 1 146.234 -0.306 10 0 ABAEMP [NH3+]CC[NH2+]CCNC(=O)C1CC1 308113373 572757587 /nfs/dbraw/zinc/75/75/87/572757587.db2.gz LFDURBLAKDVXHR-UHFFFAOYSA-N 2 1 171.244 -0.939 10 0 ABAEMP C[C@@H](C[NH3+])[NH2+]CC[C@@H](C)O 235253439 572757616 /nfs/dbraw/zinc/75/76/16/572757616.db2.gz MROMOBUPURFELX-NKWVEPMBSA-N 2 1 146.234 -0.306 10 0 ABAEMP [NH3+]CC1([NH2+]CCCCO)CC1 236209120 572758886 /nfs/dbraw/zinc/75/88/86/572758886.db2.gz CDDHOBSMFODIOM-UHFFFAOYSA-N 2 1 158.245 -0.160 10 0 ABAEMP [NH3+]CCC[NH2+]Cc1cccnn1 236208960 572759981 /nfs/dbraw/zinc/75/99/81/572759981.db2.gz WCVVWUYZXRTKMD-UHFFFAOYSA-N 2 1 166.228 -0.085 10 0 ABAEMP [NH3+]C1CC([NH2+]C[C@@H](O)C(F)(F)F)C1 236215907 572761621 /nfs/dbraw/zinc/76/16/21/572761621.db2.gz CAYAGFYLXFEPNL-JMMWHDCWSA-N 2 1 198.188 -0.011 10 0 ABAEMP N[C@@H]1[C@H]([NH3+])CS[C@H]1CCCC[NH3+] 307915659 572765081 /nfs/dbraw/zinc/76/50/81/572765081.db2.gz JIHLLGPCVKEVFN-GJMOJQLCSA-N 2 1 189.328 -0.115 10 0 ABAEMP [NH3+]CCCC[C@@H]1SC[C@@H]([NH3+])[C@H]1[NH3+] 307915659 572765084 /nfs/dbraw/zinc/76/50/84/572765084.db2.gz JIHLLGPCVKEVFN-GJMOJQLCSA-N 3 1 189.328 -0.115 10 0 ABAEMP N[C@H]1[C@H](CCCC[NH3+])SC[C@@H]1[NH3+] 307915658 572767181 /nfs/dbraw/zinc/76/71/81/572767181.db2.gz JIHLLGPCVKEVFN-BIIVOSGPSA-N 2 1 189.328 -0.115 10 0 ABAEMP [NH3+]CCCC[C@@H]1SC[C@H]([NH3+])[C@H]1[NH3+] 307915658 572767186 /nfs/dbraw/zinc/76/71/86/572767186.db2.gz JIHLLGPCVKEVFN-BIIVOSGPSA-N 3 1 189.328 -0.115 10 0 ABAEMP Cn1ccc(CC[NH2+]CC[NH3+])n1 308123520 572769330 /nfs/dbraw/zinc/76/93/30/572769330.db2.gz SQXIOCPEPPIUHY-UHFFFAOYSA-N 2 1 168.244 -0.489 10 0 ABAEMP C[C@@H](C[NH+](C)C)OC(=O)C[NH3+] 307918387 572769766 /nfs/dbraw/zinc/76/97/66/572769766.db2.gz DVWBWZFPDYOXTH-LURJTMIESA-N 2 1 160.217 -0.562 10 0 ABAEMP CO[C@H](C)C[N@@H+](C)C[C@@H](O)C[NH3+] 308126713 572770005 /nfs/dbraw/zinc/77/00/05/572770005.db2.gz VSCIVZXAFFFHRT-SFYZADRCSA-N 2 1 176.260 -0.727 10 0 ABAEMP C[N@@H+](CCCCC[NH3+])C(CO)CO 308125462 572771010 /nfs/dbraw/zinc/77/10/10/572771010.db2.gz ASXGNVNSCKQUFV-UHFFFAOYSA-N 2 1 190.287 -0.600 10 0 ABAEMP C[NH2+]C[C@H](O)CC[NH+]1CCOCC1 308126356 572771032 /nfs/dbraw/zinc/77/10/32/572771032.db2.gz DBVZROQTEVLBPH-SECBINFHSA-N 2 1 188.271 -0.711 10 0 ABAEMP C[C@H](O)C[N@H+](CCO)[C@H](C)[C@H](C)[NH3+] 308126470 572771699 /nfs/dbraw/zinc/77/16/99/572771699.db2.gz DHUPLCUICBURSY-XHNCKOQMSA-N 2 1 190.287 -0.603 10 0 ABAEMP C[C@H](O)C[N@@H+](CCO)[C@H](C)[C@H](C)[NH3+] 308126470 572771703 /nfs/dbraw/zinc/77/17/03/572771703.db2.gz DHUPLCUICBURSY-XHNCKOQMSA-N 2 1 190.287 -0.603 10 0 ABAEMP C[C@@H](CCC[NH3+])[N@@H+](C)CC(N)=O 308126332 572771340 /nfs/dbraw/zinc/77/13/40/572771340.db2.gz VPLLZBMIKMJLQU-ZETCQYMHSA-N 2 1 173.260 -0.469 10 0 ABAEMP CN(CCC[NH3+])C(=O)C[NH+]1CCC1 308126257 572772526 /nfs/dbraw/zinc/77/25/26/572772526.db2.gz BENPQMTXSLXBOY-UHFFFAOYSA-N 2 1 185.271 -0.501 10 0 ABAEMP C[C@H](O)C[N@H+](CCO)[C@@H](C)[C@@H](C)[NH3+] 308126472 572772534 /nfs/dbraw/zinc/77/25/34/572772534.db2.gz DHUPLCUICBURSY-YIZRAAEISA-N 2 1 190.287 -0.603 10 0 ABAEMP C[C@H](O)C[N@@H+](CCO)[C@@H](C)[C@@H](C)[NH3+] 308126472 572772539 /nfs/dbraw/zinc/77/25/39/572772539.db2.gz DHUPLCUICBURSY-YIZRAAEISA-N 2 1 190.287 -0.603 10 0 ABAEMP C[NH2+]C[C@@H](O)CC[NH+]1CCOCC1 308126358 572772646 /nfs/dbraw/zinc/77/26/46/572772646.db2.gz DBVZROQTEVLBPH-VIFPVBQESA-N 2 1 188.271 -0.711 10 0 ABAEMP C[C@H](O)C[N@H+](CCO)[C@@H](C)[C@H](C)[NH3+] 308126467 572772734 /nfs/dbraw/zinc/77/27/34/572772734.db2.gz DHUPLCUICBURSY-CIUDSAMLSA-N 2 1 190.287 -0.603 10 0 ABAEMP C[C@H](O)C[N@@H+](CCO)[C@@H](C)[C@H](C)[NH3+] 308126467 572772738 /nfs/dbraw/zinc/77/27/38/572772738.db2.gz DHUPLCUICBURSY-CIUDSAMLSA-N 2 1 190.287 -0.603 10 0 ABAEMP CO[C@@H](C)C[N@@H+](C)C[C@@H](O)C[NH3+] 308126714 572772916 /nfs/dbraw/zinc/77/29/16/572772916.db2.gz VSCIVZXAFFFHRT-YUMQZZPRSA-N 2 1 176.260 -0.727 10 0 ABAEMP CC(C)C[NH2+][C@@H](C[NH3+])CC(N)=O 85623203 572773385 /nfs/dbraw/zinc/77/33/85/572773385.db2.gz GLSYSXZOXNPMLP-SSDOTTSWSA-N 2 1 173.260 -0.565 10 0 ABAEMP NC(=O)C[C@@H](C[NH3+])[NH2+]C1CCCC1 85623206 572773643 /nfs/dbraw/zinc/77/36/43/572773643.db2.gz MEDQRUBWMFTABP-QMMMGPOBSA-N 2 1 185.271 -0.279 10 0 ABAEMP CC[C@@H](C)[NH2+][C@H](C[NH3+])CC(N)=O 85623193 572773690 /nfs/dbraw/zinc/77/36/90/572773690.db2.gz NDPBBFDRPNQYKP-RQJHMYQMSA-N 2 1 173.260 -0.423 10 0 ABAEMP C[C@@H]1CC[N@@H+]([C@H](C[NH3+])CC(N)=O)C1 85622739 572773766 /nfs/dbraw/zinc/77/37/66/572773766.db2.gz ISJAGBHLUBSCJT-SFYZADRCSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[C@@H]1CC[N@H+]([C@H](C[NH3+])CC(N)=O)C1 85622739 572773770 /nfs/dbraw/zinc/77/37/70/572773770.db2.gz ISJAGBHLUBSCJT-SFYZADRCSA-N 2 1 185.271 -0.469 10 0 ABAEMP CC(C)C[NH2+][C@H](C[NH3+])CC(N)=O 85623201 572773854 /nfs/dbraw/zinc/77/38/54/572773854.db2.gz GLSYSXZOXNPMLP-ZETCQYMHSA-N 2 1 173.260 -0.565 10 0 ABAEMP NC(=O)C[C@H](C[NH3+])[NH2+]CC1CC1 85623214 572773949 /nfs/dbraw/zinc/77/39/49/572773949.db2.gz LZFOOUBHVPLYOE-SSDOTTSWSA-N 2 1 171.244 -0.811 10 0 ABAEMP C[N@H+](CC1CC1)[C@H](C[NH3+])CC(N)=O 85622731 572774201 /nfs/dbraw/zinc/77/42/01/572774201.db2.gz UGWBXFOWTVXLFP-QMMMGPOBSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[N@@H+](CC1CC1)[C@H](C[NH3+])CC(N)=O 85622731 572774206 /nfs/dbraw/zinc/77/42/06/572774206.db2.gz UGWBXFOWTVXLFP-QMMMGPOBSA-N 2 1 185.271 -0.469 10 0 ABAEMP CCC[NH2+][C@@H](C[NH3+])CC(N)=O 85622961 572774799 /nfs/dbraw/zinc/77/47/99/572774799.db2.gz CCVSEHMMHHTWJW-ZCFIWIBFSA-N 2 1 159.233 -0.811 10 0 ABAEMP CC[C@H](C)[NH2+][C@@H](C[NH3+])CC(N)=O 85623199 572774844 /nfs/dbraw/zinc/77/48/44/572774844.db2.gz NDPBBFDRPNQYKP-NKWVEPMBSA-N 2 1 173.260 -0.423 10 0 ABAEMP CC[C@@H](C)[NH2+][C@@H](C[NH3+])CC(N)=O 85623197 572774917 /nfs/dbraw/zinc/77/49/17/572774917.db2.gz NDPBBFDRPNQYKP-RNFRBKRXSA-N 2 1 173.260 -0.423 10 0 ABAEMP C[N@H+](CC1CC1)[C@@H](C[NH3+])CC(N)=O 85622733 572774961 /nfs/dbraw/zinc/77/49/61/572774961.db2.gz UGWBXFOWTVXLFP-MRVPVSSYSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[N@@H+](CC1CC1)[C@@H](C[NH3+])CC(N)=O 85622733 572774965 /nfs/dbraw/zinc/77/49/65/572774965.db2.gz UGWBXFOWTVXLFP-MRVPVSSYSA-N 2 1 185.271 -0.469 10 0 ABAEMP CC[C@H](C)[NH2+][C@H](C[NH3+])CC(N)=O 85623195 572775011 /nfs/dbraw/zinc/77/50/11/572775011.db2.gz NDPBBFDRPNQYKP-BQBZGAKWSA-N 2 1 173.260 -0.423 10 0 ABAEMP NC(=O)C[C@@H](C[NH3+])[NH+]1CCCC1 85622443 572775149 /nfs/dbraw/zinc/77/51/49/572775149.db2.gz QTPBGELIYDHBOO-ZETCQYMHSA-N 2 1 171.244 -0.715 10 0 ABAEMP CCC[NH2+][C@H](C[NH3+])CC(N)=O 85622959 572775209 /nfs/dbraw/zinc/77/52/09/572775209.db2.gz CCVSEHMMHHTWJW-LURJTMIESA-N 2 1 159.233 -0.811 10 0 ABAEMP C[C@H]1CCC[N@@H+]1[C@H](C[NH3+])CC(N)=O 85622723 572775227 /nfs/dbraw/zinc/77/52/27/572775227.db2.gz QUANKYCKPWHLLT-YUMQZZPRSA-N 2 1 185.271 -0.327 10 0 ABAEMP C[C@H]1CCC[N@H+]1[C@H](C[NH3+])CC(N)=O 85622723 572775229 /nfs/dbraw/zinc/77/52/29/572775229.db2.gz QUANKYCKPWHLLT-YUMQZZPRSA-N 2 1 185.271 -0.327 10 0 ABAEMP C[C@H]1CC[N@@H+]([C@H](C[NH3+])CC(N)=O)C1 85622741 572775258 /nfs/dbraw/zinc/77/52/58/572775258.db2.gz ISJAGBHLUBSCJT-YUMQZZPRSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[C@H]1CC[N@H+]([C@H](C[NH3+])CC(N)=O)C1 85622741 572775259 /nfs/dbraw/zinc/77/52/59/572775259.db2.gz ISJAGBHLUBSCJT-YUMQZZPRSA-N 2 1 185.271 -0.469 10 0 ABAEMP NC(=O)C[C@H](C[NH3+])[NH+]1CCCC1 85622444 572775268 /nfs/dbraw/zinc/77/52/68/572775268.db2.gz QTPBGELIYDHBOO-SSDOTTSWSA-N 2 1 171.244 -0.715 10 0 ABAEMP C[C@@H]1CCC[N@@H+]1[C@H](C[NH3+])CC(N)=O 85622722 572775426 /nfs/dbraw/zinc/77/54/26/572775426.db2.gz QUANKYCKPWHLLT-SFYZADRCSA-N 2 1 185.271 -0.327 10 0 ABAEMP C[C@@H]1CCC[N@H+]1[C@H](C[NH3+])CC(N)=O 85622722 572775430 /nfs/dbraw/zinc/77/54/30/572775430.db2.gz QUANKYCKPWHLLT-SFYZADRCSA-N 2 1 185.271 -0.327 10 0 ABAEMP NC(=O)C[C@@H](C[NH3+])[NH2+]CC1CC1 85623212 572775965 /nfs/dbraw/zinc/77/59/65/572775965.db2.gz LZFOOUBHVPLYOE-ZETCQYMHSA-N 2 1 171.244 -0.811 10 0 ABAEMP NC(=O)C[C@H](C[NH3+])[NH2+]C1CCCC1 85623208 572776172 /nfs/dbraw/zinc/77/61/72/572776172.db2.gz MEDQRUBWMFTABP-MRVPVSSYSA-N 2 1 185.271 -0.279 10 0 ABAEMP COC[C@H](CCO)[NH2+][C@@H](C)[C@H](C)[NH3+] 308117972 572776281 /nfs/dbraw/zinc/77/62/81/572776281.db2.gz AVSBIWKBHNAONY-CIUDSAMLSA-N 2 1 190.287 -0.291 10 0 ABAEMP CC(C)[NH2+][C@H](C[NH3+])CC(N)=O 85622962 572776770 /nfs/dbraw/zinc/77/67/70/572776770.db2.gz RTLRZFQWBMUCTB-LURJTMIESA-N 2 1 159.233 -0.813 10 0 ABAEMP CC(C)[NH2+][C@@H](C[NH3+])CC(N)=O 85622964 572776829 /nfs/dbraw/zinc/77/68/29/572776829.db2.gz RTLRZFQWBMUCTB-ZCFIWIBFSA-N 2 1 159.233 -0.813 10 0 ABAEMP CNC(=O)C[C@H](C[NH3+])[NH2+]C(C)C 85623976 572777302 /nfs/dbraw/zinc/77/73/02/572777302.db2.gz IPAGDROCIFUHIO-SSDOTTSWSA-N 2 1 173.260 -0.552 10 0 ABAEMP CNC(=O)C[C@H](C[NH3+])[NH2+]CC(C)C 85624171 572777366 /nfs/dbraw/zinc/77/73/66/572777366.db2.gz JAWMVFFMVRKQED-MRVPVSSYSA-N 2 1 187.287 -0.305 10 0 ABAEMP COC[C@H](CCO)[NH2+][C@H](C)[C@@H](C)[NH3+] 308117973 572777585 /nfs/dbraw/zinc/77/75/85/572777585.db2.gz AVSBIWKBHNAONY-HLTSFMKQSA-N 2 1 190.287 -0.291 10 0 ABAEMP CC[C@@H](C)[NH2+][C@H](C[NH3+])CC(=O)NC 85624157 572777597 /nfs/dbraw/zinc/77/75/97/572777597.db2.gz PKZBPLUNRHVNSS-SFYZADRCSA-N 2 1 187.287 -0.162 10 0 ABAEMP CCC[NH2+][C@H](C[NH3+])CC(=O)NCC 85624994 572777627 /nfs/dbraw/zinc/77/76/27/572777627.db2.gz ZKIGJFATWRGLSB-QMMMGPOBSA-N 2 1 187.287 -0.161 10 0 ABAEMP CCC[NH2+][C@H](C[NH3+])CC(=O)NC1CC1 85626433 572777919 /nfs/dbraw/zinc/77/79/19/572777919.db2.gz ZIQKGLZHBLDRLK-VIFPVBQESA-N 2 1 199.298 -0.018 10 0 ABAEMP CNC(=O)C[C@@H](C[NH3+])[NH2+]CC(C)C 85624169 572777971 /nfs/dbraw/zinc/77/79/71/572777971.db2.gz JAWMVFFMVRKQED-QMMMGPOBSA-N 2 1 187.287 -0.305 10 0 ABAEMP CC(C)[NH2+][C@H](C[NH3+])CC(=O)N(C)C 85627411 572778164 /nfs/dbraw/zinc/77/81/64/572778164.db2.gz GUQYAICXYHIIBT-QMMMGPOBSA-N 2 1 187.287 -0.210 10 0 ABAEMP CCNC(=O)C[C@@H](C[NH3+])[NH2+]CC 85624987 572778205 /nfs/dbraw/zinc/77/82/05/572778205.db2.gz XAJYGZIWBUJWAB-ZETCQYMHSA-N 2 1 173.260 -0.551 10 0 ABAEMP CNC(=O)C[C@H](C[NH3+])[NH2+]C1CCCC1 85624178 572778422 /nfs/dbraw/zinc/77/84/22/572778422.db2.gz TYJISYLCWATCLV-SECBINFHSA-N 2 1 199.298 -0.018 10 0 ABAEMP CNC(=O)C[C@@H](C[NH3+])[NH2+]CC1CC1 85624190 572778542 /nfs/dbraw/zinc/77/85/42/572778542.db2.gz IWBIVJNHXBNPMM-QMMMGPOBSA-N 2 1 185.271 -0.551 10 0 ABAEMP CC(C)[NH2+][C@H](C[NH3+])CC(=O)NC1CC1 85626441 572779047 /nfs/dbraw/zinc/77/90/47/572779047.db2.gz XHDXAAUHGOGOKO-VIFPVBQESA-N 2 1 199.298 -0.020 10 0 ABAEMP CCNC(=O)C[C@@H](C[NH3+])[NH2+]CC1CC1 85625138 572779094 /nfs/dbraw/zinc/77/90/94/572779094.db2.gz SMJCLQGHGMVHDF-VIFPVBQESA-N 2 1 199.298 -0.161 10 0 ABAEMP CC[NH2+][C@@H](C[NH3+])CC(=O)N1CCCC1 85628308 572779148 /nfs/dbraw/zinc/77/91/48/572779148.db2.gz XLTUOAUJXMENPB-SECBINFHSA-N 2 1 199.298 -0.064 10 0 ABAEMP CCNC(=O)C[C@H](C[NH3+])[NH2+]CC 85624992 572779184 /nfs/dbraw/zinc/77/91/84/572779184.db2.gz XAJYGZIWBUJWAB-SSDOTTSWSA-N 2 1 173.260 -0.551 10 0 ABAEMP CC[NH2+][C@@H](C[NH3+])CC(=O)NC1CC1 85626429 572779202 /nfs/dbraw/zinc/77/92/02/572779202.db2.gz RQRHHAKMEPSLKO-MRVPVSSYSA-N 2 1 185.271 -0.408 10 0 ABAEMP C[C@H]([NH3+])[C@H](C)[NH2+]CCOC(N)=O 308119143 572779312 /nfs/dbraw/zinc/77/93/12/572779312.db2.gz OBGYOQPQWGUENE-WDSKDSINSA-N 2 1 175.232 -0.593 10 0 ABAEMP CNC(=O)C[C@@H](C[NH3+])[N@@H+]1CC[C@@H](C)C1 85623880 572779348 /nfs/dbraw/zinc/77/93/48/572779348.db2.gz QQBXDBCNJHHDCC-BDAKNGLRSA-N 2 1 199.298 -0.208 10 0 ABAEMP CNC(=O)C[C@@H](C[NH3+])[N@H+]1CC[C@@H](C)C1 85623880 572779354 /nfs/dbraw/zinc/77/93/54/572779354.db2.gz QQBXDBCNJHHDCC-BDAKNGLRSA-N 2 1 199.298 -0.208 10 0 ABAEMP CC(C)[NH2+][C@@H](C[NH3+])CC(=O)NC1CC1 85626443 572779466 /nfs/dbraw/zinc/77/94/66/572779466.db2.gz XHDXAAUHGOGOKO-SECBINFHSA-N 2 1 199.298 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85623967 572779748 /nfs/dbraw/zinc/77/97/48/572779748.db2.gz WOYGHKPWRXBHEB-ZCFIWIBFSA-N 2 1 159.233 -0.941 10 0 ABAEMP CC[NH2+][C@H](C[NH3+])CC(=O)N(C)C 85627399 572779815 /nfs/dbraw/zinc/77/98/15/572779815.db2.gz YBOZKKZIQCHSKX-ZETCQYMHSA-N 2 1 173.260 -0.599 10 0 ABAEMP CC[NH2+][C@H](C[NH3+])CC(=O)NC1CC1 85626425 572779849 /nfs/dbraw/zinc/77/98/49/572779849.db2.gz RQRHHAKMEPSLKO-QMMMGPOBSA-N 2 1 185.271 -0.408 10 0 ABAEMP CCC[NH2+][C@@H](C[NH3+])CC(=O)N(C)C 85627408 572779886 /nfs/dbraw/zinc/77/98/86/572779886.db2.gz JQSLLSLYHXUNPJ-MRVPVSSYSA-N 2 1 187.287 -0.208 10 0 ABAEMP C[C@@H]([NH3+])[C@@H](C)[NH2+]CCOC(N)=O 308119141 572780034 /nfs/dbraw/zinc/78/00/34/572780034.db2.gz OBGYOQPQWGUENE-PHDIDXHHSA-N 2 1 175.232 -0.593 10 0 ABAEMP CC[NH2+][C@@H](C[NH3+])CC(=O)NC(C)C 85625934 572780182 /nfs/dbraw/zinc/78/01/82/572780182.db2.gz NAQFSMWPAUKOTD-MRVPVSSYSA-N 2 1 187.287 -0.162 10 0 ABAEMP CN(C)C(=O)C[C@@H](C[NH3+])[NH2+]CC1CC1 85627553 572780207 /nfs/dbraw/zinc/78/02/07/572780207.db2.gz QJIUZGCYYULDLI-VIFPVBQESA-N 2 1 199.298 -0.208 10 0 ABAEMP CNC(=O)[C@H]1CCC[N@@H+]([C@H](C)CN)C1 299997271 572780230 /nfs/dbraw/zinc/78/02/30/572780230.db2.gz NELJZKSWWOWUIW-BDAKNGLRSA-N 2 1 199.298 -0.208 10 0 ABAEMP CNC(=O)[C@H]1CCC[N@@H+]([C@H](C)C[NH3+])C1 299997271 572780238 /nfs/dbraw/zinc/78/02/38/572780238.db2.gz NELJZKSWWOWUIW-BDAKNGLRSA-N 2 1 199.298 -0.208 10 0 ABAEMP CNC(=O)[C@H]1CCC[N@H+]([C@H](C)C[NH3+])C1 299997271 572780242 /nfs/dbraw/zinc/78/02/42/572780242.db2.gz NELJZKSWWOWUIW-BDAKNGLRSA-N 2 1 199.298 -0.208 10 0 ABAEMP C[C@H]([NH3+])[C@@H](C)[NH2+]CCOC(N)=O 308119140 572780272 /nfs/dbraw/zinc/78/02/72/572780272.db2.gz OBGYOQPQWGUENE-NTSWFWBYSA-N 2 1 175.232 -0.593 10 0 ABAEMP CCNC(=O)C[C@H](C[NH3+])[NH2+]CC1CC1 85625140 572780329 /nfs/dbraw/zinc/78/03/29/572780329.db2.gz SMJCLQGHGMVHDF-SECBINFHSA-N 2 1 199.298 -0.161 10 0 ABAEMP CCCNC(=O)C[C@H](C[NH3+])[NH2+]CC 85625522 572780351 /nfs/dbraw/zinc/78/03/51/572780351.db2.gz 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0 ABAEMP C[N@@H+](C[C@H](O)CC[NH3+])[C@H]1CCOC1 308133840 572812811 /nfs/dbraw/zinc/81/28/11/572812811.db2.gz MHDGDAXRKCAEGJ-DTWKUNHWSA-N 2 1 188.271 -0.583 10 0 ABAEMP CC[N@@H+](CCOC)C[C@@H](O)CC[NH3+] 308139255 572813566 /nfs/dbraw/zinc/81/35/66/572813566.db2.gz RCLRNJRRAYSZFG-VIFPVBQESA-N 2 1 190.287 -0.336 10 0 ABAEMP CO[C@@H]1CC[N@@H+](CC2C[NH2+]C2)C1 234855818 572813728 /nfs/dbraw/zinc/81/37/28/572813728.db2.gz ZDBNASZCGRUKHH-SECBINFHSA-N 2 1 170.256 -0.074 10 0 ABAEMP C[C@H]([NH3+])[C@@H](C)[NH2+]CCc1ncon1 308134328 572814612 /nfs/dbraw/zinc/81/46/12/572814612.db2.gz MRUCBHWPGHBJMV-NKWVEPMBSA-N 2 1 184.243 -0.063 10 0 ABAEMP CO[C@@H](C)C[N@@H+](C)C[C@@H](O)CC[NH3+] 308134748 572814934 /nfs/dbraw/zinc/81/49/34/572814934.db2.gz NIWVCQIXUYAGBS-IUCAKERBSA-N 2 1 190.287 -0.337 10 0 ABAEMP C[C@H]([NH3+])[C@H](C)[NH2+]CCc1ncon1 308134327 572815096 /nfs/dbraw/zinc/81/50/96/572815096.db2.gz MRUCBHWPGHBJMV-BQBZGAKWSA-N 2 1 184.243 -0.063 10 0 ABAEMP CO[C@@H](C)C[N@@H+](C)C[C@H](O)CC[NH3+] 308134747 572815465 /nfs/dbraw/zinc/81/54/65/572815465.db2.gz NIWVCQIXUYAGBS-DTWKUNHWSA-N 2 1 190.287 -0.337 10 0 ABAEMP CC(C)[C@H]([NH2+][C@@H](C)[C@H](C)[NH3+])C(N)=O 308135734 572817650 /nfs/dbraw/zinc/81/76/50/572817650.db2.gz OAIZPJFYQMPXQJ-FXQIFTODSA-N 2 1 187.287 -0.178 10 0 ABAEMP CO[C@H](C)C[N@@H+](C)C[C@@H](O)CC[NH3+] 308134746 572815621 /nfs/dbraw/zinc/81/56/21/572815621.db2.gz NIWVCQIXUYAGBS-BDAKNGLRSA-N 2 1 190.287 -0.337 10 0 ABAEMP C[C@@H](O)C[N@@H+](CCO)C(C)(C)C[NH3+] 308135907 572817678 /nfs/dbraw/zinc/81/76/78/572817678.db2.gz IDUKRYXYVMAXJY-MRVPVSSYSA-N 2 1 190.287 -0.601 10 0 ABAEMP C[C@@H]([NH3+])[C@@H](C)[NH2+]CCc1ncon1 308134329 572816136 /nfs/dbraw/zinc/81/61/36/572816136.db2.gz MRUCBHWPGHBJMV-RNFRBKRXSA-N 2 1 184.243 -0.063 10 0 ABAEMP C[C@H]([NH2+]CCc1ncon1)[C@@H](C)[NH3+] 308134330 572816596 /nfs/dbraw/zinc/81/65/96/572816596.db2.gz MRUCBHWPGHBJMV-RQJHMYQMSA-N 2 1 184.243 -0.063 10 0 ABAEMP CCOCC[N@@H+](C)C[C@H](O)CC[NH3+] 308134735 572816704 /nfs/dbraw/zinc/81/67/04/572816704.db2.gz NHKYIFYFWYJBCA-SECBINFHSA-N 2 1 190.287 -0.336 10 0 ABAEMP CCOCC[N@@H+](C)C[C@@H](O)CC[NH3+] 308134736 572816984 /nfs/dbraw/zinc/81/69/84/572816984.db2.gz NHKYIFYFWYJBCA-VIFPVBQESA-N 2 1 190.287 -0.336 10 0 ABAEMP CC[N@@H+](C[C@H](O)C[NH3+])[C@@H]1CCOC1 308135791 572817611 /nfs/dbraw/zinc/81/76/11/572817611.db2.gz OCLQIAQAUOLREY-RKDXNWHRSA-N 2 1 188.271 -0.583 10 0 ABAEMP C[C@@H](O)C[N@H+](CCO)C(C)(C)C[NH3+] 308135907 572817676 /nfs/dbraw/zinc/81/76/76/572817676.db2.gz IDUKRYXYVMAXJY-MRVPVSSYSA-N 2 1 190.287 -0.601 10 0 ABAEMP CC(C)[C@H]([NH2+][C@H](C)[C@@H](C)[NH3+])C(N)=O 308135736 572817759 /nfs/dbraw/zinc/81/77/59/572817759.db2.gz OAIZPJFYQMPXQJ-PRJMDXOYSA-N 2 1 187.287 -0.178 10 0 ABAEMP [NH3+]CC[C@H](O)C[N@H+]1CCCOCC1 308135858 572817882 /nfs/dbraw/zinc/81/78/82/572817882.db2.gz OFKQYLXQKGVFAL-VIFPVBQESA-N 2 1 188.271 -0.582 10 0 ABAEMP CC[N@@H+](C[C@H](O)C[NH3+])[C@H]1CCOC1 308135789 572818302 /nfs/dbraw/zinc/81/83/02/572818302.db2.gz OCLQIAQAUOLREY-DTWKUNHWSA-N 2 1 188.271 -0.583 10 0 ABAEMP C[C@H](O)C[N@H+](CCO)C(C)(C)C[NH3+] 308135909 572819062 /nfs/dbraw/zinc/81/90/62/572819062.db2.gz IDUKRYXYVMAXJY-QMMMGPOBSA-N 2 1 190.287 -0.601 10 0 ABAEMP [NH3+]CC[C@@H](O)C[N@H+]1CCCOCC1 308135856 572818538 /nfs/dbraw/zinc/81/85/38/572818538.db2.gz OFKQYLXQKGVFAL-SECBINFHSA-N 2 1 188.271 -0.582 10 0 ABAEMP CC[N@H+](CC(=O)NC)[C@H]1CC[C@@H]([NH3+])C1 223123819 572818633 /nfs/dbraw/zinc/81/86/33/572818633.db2.gz UIUSRMWVTNPAGO-BDAKNGLRSA-N 2 1 199.298 -0.066 10 0 ABAEMP CC[N@@H+](CC(=O)NC)[C@H]1CC[C@@H]([NH3+])C1 223123819 572818639 /nfs/dbraw/zinc/81/86/39/572818639.db2.gz UIUSRMWVTNPAGO-BDAKNGLRSA-N 2 1 199.298 -0.066 10 0 ABAEMP C[C@H](O)C[N@@H+](CCO)C(C)(C)C[NH3+] 308135909 572819065 /nfs/dbraw/zinc/81/90/65/572819065.db2.gz IDUKRYXYVMAXJY-QMMMGPOBSA-N 2 1 190.287 -0.601 10 0 ABAEMP [NH3+]CC[NH2+]CCCn1ccnn1 308135382 572819306 /nfs/dbraw/zinc/81/93/06/572819306.db2.gz ZOCKTYAZWHQMDY-UHFFFAOYSA-N 2 1 169.232 -0.784 10 0 ABAEMP CC(C)[C@H]([NH2+][C@@H](C)[C@@H](C)[NH3+])C(N)=O 308135731 572819557 /nfs/dbraw/zinc/81/95/57/572819557.db2.gz OAIZPJFYQMPXQJ-CSMHCCOUSA-N 2 1 187.287 -0.178 10 0 ABAEMP CC(C)[C@H]([NH2+][C@H](C)[C@H](C)[NH3+])C(N)=O 308135737 572819879 /nfs/dbraw/zinc/81/98/79/572819879.db2.gz OAIZPJFYQMPXQJ-RNJXMRFFSA-N 2 1 187.287 -0.178 10 0 ABAEMP [NH3+]C[C@@H]1CCC[N@H+](C(CO)CO)C1 238558609 572820251 /nfs/dbraw/zinc/82/02/51/572820251.db2.gz PEWQLQAGDXLINH-QMMMGPOBSA-N 2 1 188.271 -0.990 10 0 ABAEMP [NH3+]CC[C@H]1C[N@@H+](CCCO)CCO1 238561518 572820703 /nfs/dbraw/zinc/82/07/03/572820703.db2.gz KWQUAIORSCRNSD-VIFPVBQESA-N 2 1 188.271 -0.582 10 0 ABAEMP NC(=O)CCC[NH2+]C[C@H]1CCCC[NH2+]1 236239106 572821001 /nfs/dbraw/zinc/82/10/01/572821001.db2.gz VIPYQFKKRUWUOR-SECBINFHSA-N 2 1 199.298 -0.016 10 0 ABAEMP NC(=O)CCC[NH2+]C[C@@H]1CCCC[NH2+]1 236238152 572823008 /nfs/dbraw/zinc/82/30/08/572823008.db2.gz VIPYQFKKRUWUOR-VIFPVBQESA-N 2 1 199.298 -0.016 10 0 ABAEMP [NH3+]C[C@H]1CC[N@@H+](CCCO)C[C@@H]1O 238557476 572824778 /nfs/dbraw/zinc/82/47/78/572824778.db2.gz PKBQRSMZAKWFHF-BDAKNGLRSA-N 2 1 188.271 -0.990 10 0 ABAEMP Nc1nc(N)[nH+]c(NCCCC[NH3+])n1 198929076 572825577 /nfs/dbraw/zinc/82/55/77/572825577.db2.gz DUCOMXIFAOYSQN-UHFFFAOYSA-N 2 1 197.246 -0.813 10 0 ABAEMP C[NH2+]CC[C@H]1C[N@@H+](C)CCO1 71483126 572826604 /nfs/dbraw/zinc/82/66/04/572826604.db2.gz XWZOVKPROWDBAP-QMMMGPOBSA-N 2 1 158.245 -0.074 10 0 ABAEMP C[NH2+]CC[C@@H]1C[N@@H+](C)CCO1 71483124 572826893 /nfs/dbraw/zinc/82/68/93/572826893.db2.gz XWZOVKPROWDBAP-MRVPVSSYSA-N 2 1 158.245 -0.074 10 0 ABAEMP [NH3+]CC[NH2+]C[C@@H](O)CC(F)(F)F 307954230 572828533 /nfs/dbraw/zinc/82/85/33/572828533.db2.gz ZFWBGQVDFMZWHZ-YFKPBYRVSA-N 2 1 186.177 -0.152 10 0 ABAEMP O[C@H](C[NH2+]C1CC[NH2+]CC1)C(F)F 236546985 572829350 /nfs/dbraw/zinc/82/93/50/572829350.db2.gz KLCHNDICUHFBKW-SSDOTTSWSA-N 2 1 194.225 -0.046 10 0 ABAEMP [NH3+]CC[NH2+]C[C@H](O)CC(F)(F)F 307954229 572829595 /nfs/dbraw/zinc/82/95/95/572829595.db2.gz ZFWBGQVDFMZWHZ-RXMQYKEDSA-N 2 1 186.177 -0.152 10 0 ABAEMP C[NH2+]C1CCC([N@@H+](C)CC(N)=O)CC1 85872929 572831548 /nfs/dbraw/zinc/83/15/48/572831548.db2.gz KNRDYPWZKLMRPF-UHFFFAOYSA-N 2 1 199.298 -0.066 10 0 ABAEMP [NH3+]/C=C\CC[NH3+] 118420417 572836479 /nfs/dbraw/zinc/83/64/79/572836479.db2.gz FURSDADPUPTMLG-IWQZZHSRSA-N 2 1 86.138 -0.192 10 0 ABAEMP CO[C@@]1(C)CC[N@@H+](C[C@@H](O)C[NH3+])C1 308143105 572838228 /nfs/dbraw/zinc/83/82/28/572838228.db2.gz VRYCZONAPMJREA-IUCAKERBSA-N 2 1 188.271 -0.583 10 0 ABAEMP CO[C@]1(C)CC[N@@H+](C[C@@H](O)C[NH3+])C1 308143104 572838527 /nfs/dbraw/zinc/83/85/27/572838527.db2.gz VRYCZONAPMJREA-DTWKUNHWSA-N 2 1 188.271 -0.583 10 0 ABAEMP CC[N@@H+](C)C[C@H](O)CNCCC[NH3+] 308143147 572838622 /nfs/dbraw/zinc/83/86/22/572838622.db2.gz VXTUXJPOMRAYJB-SECBINFHSA-N 2 1 189.303 -0.763 10 0 ABAEMP CC[N@H+]1CCO[C@@H](C[C@H]([NH3+])CO)C1 86007953 572840127 /nfs/dbraw/zinc/84/01/27/572840127.db2.gz BEQWBDOOFVYLNZ-IUCAKERBSA-N 2 1 188.271 -0.583 10 0 ABAEMP COC(=O)NCC[NH2+][C@H](C)[C@@H](C)[NH3+] 308148780 572840334 /nfs/dbraw/zinc/84/03/34/572840334.db2.gz NCPUASZEQNTSBK-RNFRBKRXSA-N 2 1 189.259 -0.332 10 0 ABAEMP C[NH2+]CCOC[C@H]1C[N@H+](C)CCO1 86006569 572840414 /nfs/dbraw/zinc/84/04/14/572840414.db2.gz DNCYSNUATRDHNG-SECBINFHSA-N 2 1 188.271 -0.447 10 0 ABAEMP C[NH2+]CCOC[C@H]1C[N@@H+](C)CCO1 86006569 572840416 /nfs/dbraw/zinc/84/04/16/572840416.db2.gz DNCYSNUATRDHNG-SECBINFHSA-N 2 1 188.271 -0.447 10 0 ABAEMP C[N@@H+]1CCO[C@@H](COCCC[NH3+])C1 86006646 572840436 /nfs/dbraw/zinc/84/04/36/572840436.db2.gz DKTFRBDQZICWIZ-SECBINFHSA-N 2 1 188.271 -0.318 10 0 ABAEMP C[N@H+]1CCO[C@@H](COCCC[NH3+])C1 86006646 572840437 /nfs/dbraw/zinc/84/04/37/572840437.db2.gz DKTFRBDQZICWIZ-SECBINFHSA-N 2 1 188.271 -0.318 10 0 ABAEMP CC[N@@H+]1CCO[C@@H](CNCC[NH3+])C1 86004634 572841656 /nfs/dbraw/zinc/84/16/56/572841656.db2.gz VEKBSIFJYCWDGX-VIFPVBQESA-N 2 1 187.287 -0.745 10 0 ABAEMP CC[N@H+]1CCO[C@@H](CNCC[NH3+])C1 86004634 572841661 /nfs/dbraw/zinc/84/16/61/572841661.db2.gz VEKBSIFJYCWDGX-VIFPVBQESA-N 2 1 187.287 -0.745 10 0 ABAEMP COC(=O)NCC[NH2+][C@@H](C)[C@@H](C)[NH3+] 308148781 572841964 /nfs/dbraw/zinc/84/19/64/572841964.db2.gz NCPUASZEQNTSBK-RQJHMYQMSA-N 2 1 189.259 -0.332 10 0 ABAEMP C[C@@H]1C[N@H+](CC(=O)NCC[NH3+])C[C@@H]1C 86008533 572842020 /nfs/dbraw/zinc/84/20/20/572842020.db2.gz JPWSAICJQLSWIH-DTORHVGOSA-N 2 1 199.298 -0.351 10 0 ABAEMP C[N@@H+]1CCO[C@H](COCC[NH3+])C1 86006633 572842782 /nfs/dbraw/zinc/84/27/82/572842782.db2.gz KPYKLGONICEDJB-QMMMGPOBSA-N 2 1 174.244 -0.708 10 0 ABAEMP C[N@H+]1CCO[C@H](COCC[NH3+])C1 86006633 572842784 /nfs/dbraw/zinc/84/27/84/572842784.db2.gz KPYKLGONICEDJB-QMMMGPOBSA-N 2 1 174.244 -0.708 10 0 ABAEMP C[NH2+]CCOC[C@@H]1C[N@H+](C)CCO1 86006565 572842808 /nfs/dbraw/zinc/84/28/08/572842808.db2.gz DNCYSNUATRDHNG-VIFPVBQESA-N 2 1 188.271 -0.447 10 0 ABAEMP C[NH2+]CCOC[C@@H]1C[N@@H+](C)CCO1 86006565 572842812 /nfs/dbraw/zinc/84/28/12/572842812.db2.gz DNCYSNUATRDHNG-VIFPVBQESA-N 2 1 188.271 -0.447 10 0 ABAEMP CC[N@H+]1CCO[C@@H](COCC[NH3+])C1 86006641 572842884 /nfs/dbraw/zinc/84/28/84/572842884.db2.gz VCQZHWGPTJVSJE-SECBINFHSA-N 2 1 188.271 -0.318 10 0 ABAEMP CC[N@H+]1CCO[C@H](C[C@H]([NH3+])CO)C1 86007950 572842994 /nfs/dbraw/zinc/84/29/94/572842994.db2.gz BEQWBDOOFVYLNZ-DTWKUNHWSA-N 2 1 188.271 -0.583 10 0 ABAEMP C[C@@H]1C[NH+]([C@H](C[NH3+])CC(N)=O)C[C@H]1C 86008723 572843022 /nfs/dbraw/zinc/84/30/22/572843022.db2.gz ZPNYTNBOBAXICW-HLTSFMKQSA-N 2 1 199.298 -0.223 10 0 ABAEMP C[N@@H+]1CCO[C@H](COCCC[NH3+])C1 86006643 572843345 /nfs/dbraw/zinc/84/33/45/572843345.db2.gz DKTFRBDQZICWIZ-VIFPVBQESA-N 2 1 188.271 -0.318 10 0 ABAEMP C[N@H+]1CCO[C@H](COCCC[NH3+])C1 86006643 572843349 /nfs/dbraw/zinc/84/33/49/572843349.db2.gz DKTFRBDQZICWIZ-VIFPVBQESA-N 2 1 188.271 -0.318 10 0 ABAEMP CN(CC[NH3+])C[C@@H]1C[N@H+](C)CCO1 86005112 572843363 /nfs/dbraw/zinc/84/33/63/572843363.db2.gz WKDOWFXBJRUPJV-SECBINFHSA-N 2 1 187.287 -0.793 10 0 ABAEMP CN(CC[NH3+])C[C@@H]1C[N@@H+](C)CCO1 86005112 572843369 /nfs/dbraw/zinc/84/33/69/572843369.db2.gz WKDOWFXBJRUPJV-SECBINFHSA-N 2 1 187.287 -0.793 10 0 ABAEMP C[N@@H+]1CCO[C@@H](COCC[NH3+])C1 86006635 572843427 /nfs/dbraw/zinc/84/34/27/572843427.db2.gz KPYKLGONICEDJB-MRVPVSSYSA-N 2 1 174.244 -0.708 10 0 ABAEMP C[N@H+]1CCO[C@@H](COCC[NH3+])C1 86006635 572843430 /nfs/dbraw/zinc/84/34/30/572843430.db2.gz KPYKLGONICEDJB-MRVPVSSYSA-N 2 1 174.244 -0.708 10 0 ABAEMP C=COC[C@H](O)C[NH2+]CC[NH3+] 238588546 572852384 /nfs/dbraw/zinc/85/23/84/572852384.db2.gz UVJDNTWQVOJKGB-SSDOTTSWSA-N 2 1 160.217 -0.944 10 0 ABAEMP CN(CC[NH3+])C[C@H]1C[N@H+](C)CCO1 86005114 572843980 /nfs/dbraw/zinc/84/39/80/572843980.db2.gz WKDOWFXBJRUPJV-VIFPVBQESA-N 2 1 187.287 -0.793 10 0 ABAEMP CN(CC[NH3+])C[C@H]1C[N@@H+](C)CCO1 86005114 572843983 /nfs/dbraw/zinc/84/39/83/572843983.db2.gz WKDOWFXBJRUPJV-VIFPVBQESA-N 2 1 187.287 -0.793 10 0 ABAEMP [NH3+]CCNC(=O)CC[N@@H+]1CC=CCC1 75423225 572845302 /nfs/dbraw/zinc/84/53/02/572845302.db2.gz QAJVEFATZQVAGI-UHFFFAOYSA-N 2 1 197.282 -0.287 10 0 ABAEMP CCOCC[N@H+](C)C[C@@H](O)C[NH2+]C 87976855 572845554 /nfs/dbraw/zinc/84/55/54/572845554.db2.gz FFQISLQERJKUOI-VIFPVBQESA-N 2 1 190.287 -0.465 10 0 ABAEMP CCOCC[N@@H+](C)C[C@@H](O)C[NH2+]C 87976855 572845557 /nfs/dbraw/zinc/84/55/57/572845557.db2.gz FFQISLQERJKUOI-VIFPVBQESA-N 2 1 190.287 -0.465 10 0 ABAEMP CCOCC[N@H+](C)C[C@H](O)C[NH2+]C 87976854 572845576 /nfs/dbraw/zinc/84/55/76/572845576.db2.gz FFQISLQERJKUOI-SECBINFHSA-N 2 1 190.287 -0.465 10 0 ABAEMP CCOCC[N@@H+](C)C[C@H](O)C[NH2+]C 87976854 572845580 /nfs/dbraw/zinc/84/55/80/572845580.db2.gz FFQISLQERJKUOI-SECBINFHSA-N 2 1 190.287 -0.465 10 0 ABAEMP C[N@@H+](C[C@H](O)CC[NH3+])C1CC1 77261177 572845748 /nfs/dbraw/zinc/84/57/48/572845748.db2.gz YYINMVPAGAEPLL-MRVPVSSYSA-N 2 1 158.245 -0.210 10 0 ABAEMP C[C@@H](C[NH+](C)C)OC(=O)[C@H](C)[NH3+] 307958951 572845789 /nfs/dbraw/zinc/84/57/89/572845789.db2.gz IPQANUBIWZXDAZ-BQBZGAKWSA-N 2 1 174.244 -0.173 10 0 ABAEMP C[C@H](C[NH+](C)C)OC(=O)[C@@H](C)[NH3+] 307958953 572846147 /nfs/dbraw/zinc/84/61/47/572846147.db2.gz IPQANUBIWZXDAZ-RNFRBKRXSA-N 2 1 174.244 -0.173 10 0 ABAEMP C[C@@H](C[NH+](C)C)OC(=O)[C@@H](C)[NH3+] 307958952 572846328 /nfs/dbraw/zinc/84/63/28/572846328.db2.gz IPQANUBIWZXDAZ-NKWVEPMBSA-N 2 1 174.244 -0.173 10 0 ABAEMP C[C@H]([NH3+])C(=O)O[C@H](C)C[NH+](C)C 307958954 572847397 /nfs/dbraw/zinc/84/73/97/572847397.db2.gz IPQANUBIWZXDAZ-RQJHMYQMSA-N 2 1 174.244 -0.173 10 0 ABAEMP C[N@@H+](C[C@@H](O)CC[NH3+])C1CC1 77261179 572847760 /nfs/dbraw/zinc/84/77/60/572847760.db2.gz YYINMVPAGAEPLL-QMMMGPOBSA-N 2 1 158.245 -0.210 10 0 ABAEMP CC(C)[C@H]([NH3+])[C@H]1C[NH2+]CCO1 118620879 572848070 /nfs/dbraw/zinc/84/80/70/572848070.db2.gz LEXOZELGZMASSM-SFYZADRCSA-N 2 1 158.245 -0.042 10 0 ABAEMP CC(C)[C@@H]([NH3+])[C@H]1C[NH2+]CCO1 118620877 572848414 /nfs/dbraw/zinc/84/84/14/572848414.db2.gz LEXOZELGZMASSM-HTQZYQBOSA-N 2 1 158.245 -0.042 10 0 ABAEMP CC(C)[C@H]([NH3+])[C@@H]1C[NH2+]CCO1 118620875 572849115 /nfs/dbraw/zinc/84/91/15/572849115.db2.gz LEXOZELGZMASSM-YUMQZZPRSA-N 2 1 158.245 -0.042 10 0 ABAEMP CC(C)[C@@H]([NH3+])[C@@H]1C[NH2+]CCO1 118620873 572849572 /nfs/dbraw/zinc/84/95/72/572849572.db2.gz LEXOZELGZMASSM-JGVFFNPUSA-N 2 1 158.245 -0.042 10 0 ABAEMP [NH3+]CC[NH2+]CCCC[C@@H]([NH3+])C(=O)[O-] 238587840 572850652 /nfs/dbraw/zinc/85/06/52/572850652.db2.gz MURXRQVOYYFIPO-SSDOTTSWSA-N 2 1 189.259 -0.883 10 0 ABAEMP [NH3+]CC[NH2+]CCCC[C@H]([NH3+])C(=O)[O-] 238587860 572850733 /nfs/dbraw/zinc/85/07/33/572850733.db2.gz MURXRQVOYYFIPO-ZETCQYMHSA-N 2 1 189.259 -0.883 10 0 ABAEMP CCOCC[N@@H+](C)CC[C@@H](O)C[NH3+] 87980192 572851879 /nfs/dbraw/zinc/85/18/79/572851879.db2.gz RHDAPIRJKZSFKG-SECBINFHSA-N 2 1 190.287 -0.336 10 0 ABAEMP CCOCC[N@@H+](C)CC[C@@H]([NH3+])CO 87980112 572852251 /nfs/dbraw/zinc/85/22/51/572852251.db2.gz HTQREVUTPMPYDH-SECBINFHSA-N 2 1 190.287 -0.336 10 0 ABAEMP CCOCC[N@@H+](C)C[C@@](C)(O)C[NH3+] 87980202 572852741 /nfs/dbraw/zinc/85/27/41/572852741.db2.gz QNMVJZWIKYPQOF-VIFPVBQESA-N 2 1 190.287 -0.336 10 0 ABAEMP C=COC[C@@H](O)C[NH2+]CC[NH3+] 238588647 572852765 /nfs/dbraw/zinc/85/27/65/572852765.db2.gz UVJDNTWQVOJKGB-ZETCQYMHSA-N 2 1 160.217 -0.944 10 0 ABAEMP CCOCC[N@@H+](C)C[C@](C)(O)C[NH3+] 87980201 572852767 /nfs/dbraw/zinc/85/27/67/572852767.db2.gz QNMVJZWIKYPQOF-SECBINFHSA-N 2 1 190.287 -0.336 10 0 ABAEMP CC[C@@H](C[NH3+])[N@H+](CCO)C[C@@H](C)O 308146108 572853004 /nfs/dbraw/zinc/85/30/04/572853004.db2.gz OCAUKJDKZPSDCF-BDAKNGLRSA-N 2 1 190.287 -0.601 10 0 ABAEMP CC[C@@H](C[NH3+])[N@@H+](CCO)C[C@@H](C)O 308146108 572853006 /nfs/dbraw/zinc/85/30/06/572853006.db2.gz OCAUKJDKZPSDCF-BDAKNGLRSA-N 2 1 190.287 -0.601 10 0 ABAEMP CC[C@H](C[NH3+])[N@H+](CCO)C[C@H](C)O 308146109 572853237 /nfs/dbraw/zinc/85/32/37/572853237.db2.gz OCAUKJDKZPSDCF-DTWKUNHWSA-N 2 1 190.287 -0.601 10 0 ABAEMP CC[C@H](C[NH3+])[N@@H+](CCO)C[C@H](C)O 308146109 572853241 /nfs/dbraw/zinc/85/32/41/572853241.db2.gz OCAUKJDKZPSDCF-DTWKUNHWSA-N 2 1 190.287 -0.601 10 0 ABAEMP CCOCC[N@@H+](C)CC[C@H](O)C[NH3+] 87980191 572853946 /nfs/dbraw/zinc/85/39/46/572853946.db2.gz RHDAPIRJKZSFKG-VIFPVBQESA-N 2 1 190.287 -0.336 10 0 ABAEMP CCOCC[N@@H+](C)CC[C@H]([NH3+])CO 87980111 572853972 /nfs/dbraw/zinc/85/39/72/572853972.db2.gz HTQREVUTPMPYDH-VIFPVBQESA-N 2 1 190.287 -0.336 10 0 ABAEMP CC[C@H](C[NH3+])[N@H+](CCO)C[C@@H](C)O 308146111 572854779 /nfs/dbraw/zinc/85/47/79/572854779.db2.gz OCAUKJDKZPSDCF-RKDXNWHRSA-N 2 1 190.287 -0.601 10 0 ABAEMP CC[C@H](C[NH3+])[N@@H+](CCO)C[C@@H](C)O 308146111 572854782 /nfs/dbraw/zinc/85/47/82/572854782.db2.gz OCAUKJDKZPSDCF-RKDXNWHRSA-N 2 1 190.287 -0.601 10 0 ABAEMP C[NH2+]C[C@H](C)C(=O)N[C@H]1CC[N@@H+](C)C1 86068132 572854827 /nfs/dbraw/zinc/85/48/27/572854827.db2.gz YQTVTRGYROEUAD-IUCAKERBSA-N 2 1 199.298 -0.338 10 0 ABAEMP CC[C@@H](C[NH3+])[N@H+](CCO)C[C@H](C)O 308146110 572854929 /nfs/dbraw/zinc/85/49/29/572854929.db2.gz OCAUKJDKZPSDCF-IUCAKERBSA-N 2 1 190.287 -0.601 10 0 ABAEMP CC[C@@H](C[NH3+])[N@@H+](CCO)C[C@H](C)O 308146110 572854932 /nfs/dbraw/zinc/85/49/32/572854932.db2.gz OCAUKJDKZPSDCF-IUCAKERBSA-N 2 1 190.287 -0.601 10 0 ABAEMP C[NH2+]C[C@H](C)C(=O)N[C@@H]1CC[N@@H+](C)C1 86068128 572855034 /nfs/dbraw/zinc/85/50/34/572855034.db2.gz YQTVTRGYROEUAD-DTWKUNHWSA-N 2 1 199.298 -0.338 10 0 ABAEMP C[NH2+]C[C@@H](C)C(=O)N[C@@H]1CC[N@@H+](C)C1 86068129 572855276 /nfs/dbraw/zinc/85/52/76/572855276.db2.gz YQTVTRGYROEUAD-RKDXNWHRSA-N 2 1 199.298 -0.338 10 0 ABAEMP C[N@H+](CC(N)=O)C[C@@H]1CC[C@H]([NH3+])C1 308147274 572855770 /nfs/dbraw/zinc/85/57/70/572855770.db2.gz ZREBDWSDMCNYAT-SFYZADRCSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[N@H+](CC(N)=O)C[C@H]1CC[C@H]([NH3+])C1 308147277 572858049 /nfs/dbraw/zinc/85/80/49/572858049.db2.gz ZREBDWSDMCNYAT-YUMQZZPRSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[N@H+](CC(N)=O)C[C@@H]1CC[C@@H]([NH3+])C1 308147268 572858426 /nfs/dbraw/zinc/85/84/26/572858426.db2.gz ZREBDWSDMCNYAT-HTQZYQBOSA-N 2 1 185.271 -0.469 10 0 ABAEMP C[C@H](C[N@H+]1C[C@@H](C)[C@@H]([NH3+])C1)C(N)=O 235373868 572865611 /nfs/dbraw/zinc/86/56/11/572865611.db2.gz IPWVJFJJZRFGJJ-PRJMDXOYSA-N 2 1 185.271 -0.613 10 0 ABAEMP [NH3+]CC[NH2+]C[C@@H]1CC(F)(F)C(=O)O1 236260678 572871928 /nfs/dbraw/zinc/87/19/28/572871928.db2.gz WBVIAKZPSGQDHF-YFKPBYRVSA-N 2 1 194.181 -0.515 10 0 ABAEMP CC[NH2+][C@H](C[NH3+])[C@@H]1CCOC1 50270223 572872220 /nfs/dbraw/zinc/87/22/20/572872220.db2.gz HLLYZCUUWYHNFD-HTQZYQBOSA-N 2 1 158.245 -0.040 10 0 ABAEMP CC[NH2+][C@@H](C[NH3+])[C@H]1CCOC1 50270224 572872592 /nfs/dbraw/zinc/87/25/92/572872592.db2.gz HLLYZCUUWYHNFD-YUMQZZPRSA-N 2 1 158.245 -0.040 10 0 ABAEMP CC[NH2+][C@H](C[NH3+])[C@H]1CCOC1 50270225 572872920 /nfs/dbraw/zinc/87/29/20/572872920.db2.gz HLLYZCUUWYHNFD-JGVFFNPUSA-N 2 1 158.245 -0.040 10 0 ABAEMP C[NH2+][C@](C)(C[NH3+])CCOC 50270035 572873766 /nfs/dbraw/zinc/87/37/66/572873766.db2.gz BOOBXIKERYQXJP-ZETCQYMHSA-N 2 1 146.234 -0.040 10 0 ABAEMP C[NH2+][C@@](C)(C[NH3+])CCOC 50270034 572874178 /nfs/dbraw/zinc/87/41/78/572874178.db2.gz BOOBXIKERYQXJP-SSDOTTSWSA-N 2 1 146.234 -0.040 10 0 ABAEMP CC[NH2+][C@@H](C[NH3+])[C@@H]1CCOC1 50270222 572875112 /nfs/dbraw/zinc/87/51/12/572875112.db2.gz HLLYZCUUWYHNFD-SFYZADRCSA-N 2 1 158.245 -0.040 10 0 ABAEMP C[C@H](O)C[N@@H+](CCO)C[C@H](C)C[NH3+] 308157179 572877987 /nfs/dbraw/zinc/87/79/87/572877987.db2.gz UUKXGEFKINNLHP-BDAKNGLRSA-N 2 1 190.287 -0.744 10 0 ABAEMP CN(CC(N)=[NH2+])C[C@H]1CCC[N@H+]1C 86188903 572877992 /nfs/dbraw/zinc/87/79/92/572877992.db2.gz FGPJBVXKHDVMCW-MRVPVSSYSA-N 2 1 184.287 -0.052 10 0 ABAEMP C[NH2+]CC(=O)N(C)C[C@H]1CCC[N@H+]1C 86188621 572878811 /nfs/dbraw/zinc/87/88/11/572878811.db2.gz QNAXWEFOAFXWDL-SECBINFHSA-N 2 1 199.298 -0.242 10 0 ABAEMP CN(C[C@@H]1CCC[N@H+]1C)C(=O)CC[NH3+] 86188166 572879795 /nfs/dbraw/zinc/87/97/95/572879795.db2.gz HVWOJUITIJJEAF-VIFPVBQESA-N 2 1 199.298 -0.112 10 0 ABAEMP C[NH2+]CC(=O)N(C)C[C@@H]1CCC[N@H+]1C 86188619 572879474 /nfs/dbraw/zinc/87/94/74/572879474.db2.gz QNAXWEFOAFXWDL-VIFPVBQESA-N 2 1 199.298 -0.242 10 0 ABAEMP CN(C[C@H]1CCC[N@H+]1C)C(=O)CC[NH3+] 86188164 572880105 /nfs/dbraw/zinc/88/01/05/572880105.db2.gz HVWOJUITIJJEAF-SECBINFHSA-N 2 1 199.298 -0.112 10 0 ABAEMP CC[C@@H](C)[NH2+][C@@]1(C(N)=O)CCCNC1 86161499 572881464 /nfs/dbraw/zinc/88/14/64/572881464.db2.gz PBMINCQQFINGOY-SCZZXKLOSA-N 2 1 199.298 -0.018 10 0 ABAEMP CC(C)C[NH2+][C@@]1(C(N)=O)CCCNC1 86161468 572882290 /nfs/dbraw/zinc/88/22/90/572882290.db2.gz ZZFDGKMLWBHVOX-JTQLQIEISA-N 2 1 199.298 -0.161 10 0 ABAEMP CCC[NH2+][C@]1(C(N)=O)CCCNC1 86161469 572882332 /nfs/dbraw/zinc/88/23/32/572882332.db2.gz ODKXCBYLQPAYPV-SECBINFHSA-N 2 1 185.271 -0.407 10 0 ABAEMP NC(=O)[C@@]1([NH2+]CC2CC2)CCCNC1 86161477 572882502 /nfs/dbraw/zinc/88/25/02/572882502.db2.gz GBUPNFNKWXQTDT-SNVBAGLBSA-N 2 1 197.282 -0.407 10 0 ABAEMP C[N@@H+](C(CO)CO)[C@@H]1CC[C@@H]([NH3+])C1 308165097 572882738 /nfs/dbraw/zinc/88/27/38/572882738.db2.gz YWWRSVSABMYYRK-HTQZYQBOSA-N 2 1 188.271 -0.849 10 0 ABAEMP CC(C)C[NH2+][C@]1(C(N)=O)CCCNC1 86161467 572882898 /nfs/dbraw/zinc/88/28/98/572882898.db2.gz ZZFDGKMLWBHVOX-SNVBAGLBSA-N 2 1 199.298 -0.161 10 0 ABAEMP C[N@@H+](C(CO)CO)[C@H]1CC[C@@H]([NH3+])C1 308165099 572882998 /nfs/dbraw/zinc/88/29/98/572882998.db2.gz YWWRSVSABMYYRK-SFYZADRCSA-N 2 1 188.271 -0.849 10 0 ABAEMP CC[C@H](C)[NH2+][C@@]1(C(N)=O)CCCNC1 86161500 572883001 /nfs/dbraw/zinc/88/30/01/572883001.db2.gz PBMINCQQFINGOY-WPRPVWTQSA-N 2 1 199.298 -0.018 10 0 ABAEMP C[N@@H+](C(CO)CO)[C@@H]1CC[C@H]([NH3+])C1 308165098 572883078 /nfs/dbraw/zinc/88/30/78/572883078.db2.gz YWWRSVSABMYYRK-JGVFFNPUSA-N 2 1 188.271 -0.849 10 0 ABAEMP NC(=O)[C@]1([NH2+]CC2CC2)CCCNC1 86161478 572883161 /nfs/dbraw/zinc/88/31/61/572883161.db2.gz GBUPNFNKWXQTDT-JTQLQIEISA-N 2 1 197.282 -0.407 10 0 ABAEMP CC[C@H](C)[NH2+][C@]1(C(N)=O)CCCNC1 86161498 572883469 /nfs/dbraw/zinc/88/34/69/572883469.db2.gz PBMINCQQFINGOY-WCBMZHEXSA-N 2 1 199.298 -0.018 10 0 ABAEMP CCC[NH2+][C@@]1(C(N)=O)CCCNC1 86161470 572883537 /nfs/dbraw/zinc/88/35/37/572883537.db2.gz ODKXCBYLQPAYPV-VIFPVBQESA-N 2 1 185.271 -0.407 10 0 ABAEMP CC[C@@H](C)[NH2+][C@]1(C(N)=O)CCCNC1 86161497 572883590 /nfs/dbraw/zinc/88/35/90/572883590.db2.gz PBMINCQQFINGOY-PSASIEDQSA-N 2 1 199.298 -0.018 10 0 ABAEMP C[N@@H+](C(CO)CO)[C@H]1CC[C@H]([NH3+])C1 308165100 572884008 /nfs/dbraw/zinc/88/40/08/572884008.db2.gz YWWRSVSABMYYRK-YUMQZZPRSA-N 2 1 188.271 -0.849 10 0 ABAEMP [NH3+]CC[NH2+]Cc1ccc(=O)[nH]c1 236263237 572884100 /nfs/dbraw/zinc/88/41/00/572884100.db2.gz IBVUWNQEGLDBPL-UHFFFAOYSA-N 2 1 167.212 -0.577 10 0 ABAEMP [NH3+]CC[NH2+]Cc1cc[nH]c(=O)c1 236263155 572884235 /nfs/dbraw/zinc/88/42/35/572884235.db2.gz JCHRKLNMPGJDBT-UHFFFAOYSA-N 2 1 167.212 -0.577 10 0 ABAEMP CC(C)([NH2+]CC1C[NH2+]C1)C(N)=O 118806604 572887070 /nfs/dbraw/zinc/88/70/70/572887070.db2.gz BQVWJCPIFZPFIA-UHFFFAOYSA-N 2 1 171.244 -0.941 10 0 ABAEMP 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/nfs/dbraw/zinc/93/91/74/572939174.db2.gz MUBFVKDRCZDGGZ-YUMQZZPRSA-N 2 1 185.271 -0.327 10 0 ABAEMP COC[C@H](C[NH3+])[NH2+][C@@H](C)C[C@@H](C)O 308209506 572941102 /nfs/dbraw/zinc/94/11/02/572941102.db2.gz VRKUYBRDIRRVBH-YIZRAAEISA-N 2 1 190.287 -0.291 10 0 ABAEMP CC(=O)NCC[N@H+](C)[C@@H]1CC[C@@H]([NH3+])C1 308198465 572942316 /nfs/dbraw/zinc/94/23/16/572942316.db2.gz SSWKZHHIMOGUSH-NXEZZACHSA-N 2 1 199.298 -0.066 10 0 ABAEMP CC(=O)NCC[N@H+](C)[C@H]1CC[C@H]([NH3+])C1 308198466 572942334 /nfs/dbraw/zinc/94/23/34/572942334.db2.gz SSWKZHHIMOGUSH-UWVGGRQHSA-N 2 1 199.298 -0.066 10 0 ABAEMP COC[C@H](C[NH3+])[NH2+][C@H](C)C[C@@H](C)O 308209504 572942387 /nfs/dbraw/zinc/94/23/87/572942387.db2.gz VRKUYBRDIRRVBH-HLTSFMKQSA-N 2 1 190.287 -0.291 10 0 ABAEMP Cn1c(NN)[nH+]c2c1CC[C@H]([NH3+])C2 76122556 572942397 /nfs/dbraw/zinc/94/23/97/572942397.db2.gz JSZJZEIPQLVQAH-YFKPBYRVSA-N 2 1 181.243 -0.478 10 0 ABAEMP COC[C@H](C[NH3+])[NH2+][C@@H](C)C[C@H](C)O 308209503 572942458 /nfs/dbraw/zinc/94/24/58/572942458.db2.gz VRKUYBRDIRRVBH-CIUDSAMLSA-N 2 1 190.287 -0.291 10 0 ABAEMP Cn1c(NN)[nH+]c2c1CC[C@@H]([NH3+])C2 76122554 572942512 /nfs/dbraw/zinc/94/25/12/572942512.db2.gz JSZJZEIPQLVQAH-RXMQYKEDSA-N 2 1 181.243 -0.478 10 0 ABAEMP COC[C@H](C[NH3+])[NH2+][C@H](C)C[C@H](C)O 308209505 572942810 /nfs/dbraw/zinc/94/28/10/572942810.db2.gz VRKUYBRDIRRVBH-VGMNWLOBSA-N 2 1 190.287 -0.291 10 0 ABAEMP CC(=O)NCC[N@H+](C)[C@H]1CC[C@@H]([NH3+])C1 308198469 572942828 /nfs/dbraw/zinc/94/28/28/572942828.db2.gz SSWKZHHIMOGUSH-ZJUUUORDSA-N 2 1 199.298 -0.066 10 0 ABAEMP CC(=O)NCC[N@H+](C)[C@@H]1CC[C@H]([NH3+])C1 308198468 572942924 /nfs/dbraw/zinc/94/29/24/572942924.db2.gz SSWKZHHIMOGUSH-VHSXEESVSA-N 2 1 199.298 -0.066 10 0 ABAEMP CC[N@@H+](C)CCNC(=O)C1([NH3+])CCC1 88051034 572944128 /nfs/dbraw/zinc/94/41/28/572944128.db2.gz HJWISMJQAZEWMC-UHFFFAOYSA-N 2 1 199.298 -0.064 10 0 ABAEMP C[C@@H](C[C@@H]1CCCC[NH2+]1)[NH2+]CC(N)=O 86498553 572945719 /nfs/dbraw/zinc/94/57/19/572945719.db2.gz SMENFLBPDYICTL-IUCAKERBSA-N 2 1 199.298 -0.018 10 0 ABAEMP [NH3+]C[C@@]1([NH2+]CCCCO)CCOC1 236283486 572945418 /nfs/dbraw/zinc/94/54/18/572945418.db2.gz RRBITDMLIGMTEH-VIFPVBQESA-N 2 1 188.271 -0.534 10 0 ABAEMP C[NH2+]Cc1nc2c([nH]1)CC[C@H]([NH3+])C2 76125945 572945420 /nfs/dbraw/zinc/94/54/20/572945420.db2.gz AGVBPNUEWZJCCM-LURJTMIESA-N 2 1 180.255 -0.055 10 0 ABAEMP [NH3+]CCc1nc2c([nH]1)CC[C@H]([NH3+])C2 76123228 572945543 /nfs/dbraw/zinc/94/55/43/572945543.db2.gz GNCZDBSUSSGFKO-LURJTMIESA-N 2 1 180.255 -0.273 10 0 ABAEMP C[NH2+]Cc1nc2c([nH]1)CC[C@@H]([NH3+])C2 76125943 572945560 /nfs/dbraw/zinc/94/55/60/572945560.db2.gz AGVBPNUEWZJCCM-ZCFIWIBFSA-N 2 1 180.255 -0.055 10 0 ABAEMP C[C@@H]([NH3+])CN1CC([N@@H+]2C[C@H]3C[C@H]3C2)C1 107186016 572945618 /nfs/dbraw/zinc/94/56/18/572945618.db2.gz HWQLIMAYAISDIE-BBBLOLIVSA-N 2 1 195.310 -0.031 10 0 ABAEMP C[C@@H](C[C@H]1CCCC[NH2+]1)[NH2+]CC(N)=O 86498556 572945824 /nfs/dbraw/zinc/94/58/24/572945824.db2.gz SMENFLBPDYICTL-DTWKUNHWSA-N 2 1 199.298 -0.018 10 0 ABAEMP C[NH2+]CCc1nc2c([nH]1)CC[C@H]([NH3+])C2 76125458 572945839 /nfs/dbraw/zinc/94/58/39/572945839.db2.gz JVKHKISTHIKDNE-ZETCQYMHSA-N 2 1 194.282 -0.012 10 0 ABAEMP C[C@H](C[C@@H]1CCCC[NH2+]1)[NH2+]CC(N)=O 86498554 572945877 /nfs/dbraw/zinc/94/58/77/572945877.db2.gz SMENFLBPDYICTL-BDAKNGLRSA-N 2 1 199.298 -0.018 10 0 ABAEMP Cc1[nH+]c2c(n1CC[NH3+])CC[C@@H]([NH3+])C2 76122863 572945895 /nfs/dbraw/zinc/94/58/95/572945895.db2.gz YTEZGPDBELETQC-MRVPVSSYSA-N 3 1 194.282 -0.034 10 0 ABAEMP C[NH2+]CCc1nc2c([nH]1)CC[C@@H]([NH3+])C2 76125457 572945941 /nfs/dbraw/zinc/94/59/41/572945941.db2.gz JVKHKISTHIKDNE-SSDOTTSWSA-N 2 1 194.282 -0.012 10 0 ABAEMP [NH3+]CCc1nc2c([nH]1)CC[C@@H]([NH3+])C2 76123230 572946066 /nfs/dbraw/zinc/94/60/66/572946066.db2.gz GNCZDBSUSSGFKO-ZCFIWIBFSA-N 2 1 180.255 -0.273 10 0 ABAEMP C[C@H](C[C@H]1CCCC[NH2+]1)[NH2+]CC(N)=O 86498558 572946221 /nfs/dbraw/zinc/94/62/21/572946221.db2.gz SMENFLBPDYICTL-RKDXNWHRSA-N 2 1 199.298 -0.018 10 0 ABAEMP Nc1ccc(C[C@H](O)C[NH3+])c[nH+]1 76165637 572946803 /nfs/dbraw/zinc/94/68/03/572946803.db2.gz PMRGWICCRHHBTR-ZETCQYMHSA-N 2 1 167.212 -0.474 10 0 ABAEMP Nc1ccc(C[C@@H](O)C[NH3+])c[nH+]1 76165638 572949308 /nfs/dbraw/zinc/94/93/08/572949308.db2.gz PMRGWICCRHHBTR-SSDOTTSWSA-N 2 1 167.212 -0.474 10 0 ABAEMP C[C@H](CCO)C[NH2+][C@H](C)C[NH3+] 235433688 572949843 /nfs/dbraw/zinc/94/98/43/572949843.db2.gz RWFHSKFNNUHZFU-HTQZYQBOSA-N 2 1 160.261 -0.058 10 0 ABAEMP CC(=O)N[C@H]1CCC[N@@H+](CCC[NH3+])C1 238145236 572954438 /nfs/dbraw/zinc/95/44/38/572954438.db2.gz XPHIYEIPXCDCIH-JTQLQIEISA-N 2 1 199.298 -0.064 10 0 ABAEMP [NH3+]C[C@@H]1CC[N@@H+](CCCO)C[C@H]1O 200407286 572962341 /nfs/dbraw/zinc/96/23/41/572962341.db2.gz PKBQRSMZAKWFHF-DTWKUNHWSA-N 2 1 188.271 -0.990 10 0 ABAEMP COC(=O)[C@H]1C[N@@H+](C2CC2)CC[C@H]1[NH3+] 250298750 572961632 /nfs/dbraw/zinc/96/16/32/572961632.db2.gz ACODDTMVTICJHW-DTWKUNHWSA-N 2 1 198.266 -0.029 10 0 ABAEMP COC(=O)[C@H]1C[N@H+](C2CC2)CC[C@H]1[NH3+] 250298750 572961634 /nfs/dbraw/zinc/96/16/34/572961634.db2.gz ACODDTMVTICJHW-DTWKUNHWSA-N 2 1 198.266 -0.029 10 0 ABAEMP [NH3+]CCCC[N@H+]1CCO[C@H](CO)C1 88091590 572964227 /nfs/dbraw/zinc/96/42/27/572964227.db2.gz AXDZHWFOJHPJKZ-VIFPVBQESA-N 2 1 188.271 -0.582 10 0 ABAEMP [NH3+]CCCC[N@H+]1CCO[C@@H](CO)C1 88091591 572965114 /nfs/dbraw/zinc/96/51/14/572965114.db2.gz AXDZHWFOJHPJKZ-SECBINFHSA-N 2 1 188.271 -0.582 10 0 ABAEMP COC(=O)C(C)(C)C[NH2+]CC[NH3+] 86594237 572967304 /nfs/dbraw/zinc/96/73/04/572967304.db2.gz PWWRQWKQBUGDKJ-UHFFFAOYSA-N 2 1 174.244 -0.266 10 0 ABAEMP C[N@@H+](CCC(N)=O)CC(C)(C)C[NH3+] 86638127 572969197 /nfs/dbraw/zinc/96/91/97/572969197.db2.gz STWHLAQQVLPSHI-UHFFFAOYSA-N 2 1 187.287 -0.222 10 0 ABAEMP COC(=O)C[NH2+]CC1CC[NH2+]CC1 86700157 572971010 /nfs/dbraw/zinc/97/10/10/572971010.db2.gz RLIWROKBYAFFEC-UHFFFAOYSA-N 2 1 186.255 -0.251 10 0 ABAEMP CC[N@@H+](C)CCN[C@@H]1CC[NH2+]C1 86729826 572974330 /nfs/dbraw/zinc/97/43/30/572974330.db2.gz CNRFUCCWQVJTCV-SECBINFHSA-N 2 1 171.288 -0.110 10 0 ABAEMP CC[C@@](C)(CO)C[NH2+]CC[NH3+] 88175962 572973440 /nfs/dbraw/zinc/97/34/40/572973440.db2.gz JTPKNJHGCNQMBY-MRVPVSSYSA-N 2 1 160.261 -0.057 10 0 ABAEMP CC[C@](C)(CO)C[NH2+]CC[NH3+] 88175961 572973450 /nfs/dbraw/zinc/97/34/50/572973450.db2.gz JTPKNJHGCNQMBY-QMMMGPOBSA-N 2 1 160.261 -0.057 10 0 ABAEMP COCCC[NH2+][C@H]1CC[NH2+]C1 86725432 572974350 /nfs/dbraw/zinc/97/43/50/572974350.db2.gz ARQTZNKYWCQSTR-QMMMGPOBSA-N 2 1 158.245 -0.026 10 0 ABAEMP C[C@H](CCO)C[NH2+][C@@H]1CC[NH2+]C1 86730885 572974119 /nfs/dbraw/zinc/97/41/19/572974119.db2.gz RXMDDYYMYJCQRW-RKDXNWHRSA-N 2 1 172.272 -0.044 10 0 ABAEMP Cn1cc[nH+]c1CCN[C@H]1CC[NH2+]C1 86729149 572974277 /nfs/dbraw/zinc/97/42/77/572974277.db2.gz HTDLJLCBKDSZFC-VIFPVBQESA-N 2 1 194.282 -0.086 10 0 ABAEMP [NH3+]CCCC[NH2+][C@H]1CC[NH2+]C1 86728325 572974783 /nfs/dbraw/zinc/97/47/83/572974783.db2.gz GNJAGEYMLDHJHU-QMMMGPOBSA-N 3 1 157.261 -0.323 10 0 ABAEMP CC(C)[C@H](CO)[NH2+][C@@H]1CC[NH2+]C1 86731028 572974426 /nfs/dbraw/zinc/97/44/26/572974426.db2.gz AUZPZRMFHXPHQA-BDAKNGLRSA-N 2 1 172.272 -0.045 10 0 ABAEMP C[C@@H](CCO)C[NH2+][C@@H]1CC[NH2+]C1 86730884 572974469 /nfs/dbraw/zinc/97/44/69/572974469.db2.gz RXMDDYYMYJCQRW-DTWKUNHWSA-N 2 1 172.272 -0.044 10 0 ABAEMP Cn1cc[nH+]c1CCN[C@@H]1CC[NH2+]C1 86729146 572974540 /nfs/dbraw/zinc/97/45/40/572974540.db2.gz HTDLJLCBKDSZFC-SECBINFHSA-N 2 1 194.282 -0.086 10 0 ABAEMP [NH3+]CCCC[NH2+][C@@H]1CC[NH2+]C1 86728323 572974630 /nfs/dbraw/zinc/97/46/30/572974630.db2.gz GNJAGEYMLDHJHU-MRVPVSSYSA-N 3 1 157.261 -0.323 10 0 ABAEMP CC(C)[C@H](CO)[NH2+][C@H]1CC[NH2+]C1 86731032 572974677 /nfs/dbraw/zinc/97/46/77/572974677.db2.gz AUZPZRMFHXPHQA-IUCAKERBSA-N 2 1 172.272 -0.045 10 0 ABAEMP c1nc(CCCN[C@H]2CC[NH2+]C2)n[nH]1 86730411 572974715 /nfs/dbraw/zinc/97/47/15/572974715.db2.gz UZXIDPRDDNJMCB-QMMMGPOBSA-N 2 1 195.270 -0.311 10 0 ABAEMP COCCC[NH2+][C@@H]1CC[NH2+]C1 86725431 572974766 /nfs/dbraw/zinc/97/47/66/572974766.db2.gz ARQTZNKYWCQSTR-MRVPVSSYSA-N 2 1 158.245 -0.026 10 0 ABAEMP CC[N@@H+](C)CCN[C@H]1CC[NH2+]C1 86729828 572974976 /nfs/dbraw/zinc/97/49/76/572974976.db2.gz CNRFUCCWQVJTCV-VIFPVBQESA-N 2 1 171.288 -0.110 10 0 ABAEMP NC(=O)CCC[NH2+][C@H]1CC[NH2+]C1 86728258 572974982 /nfs/dbraw/zinc/97/49/82/572974982.db2.gz RYXYIDCSCLOJRR-ZETCQYMHSA-N 2 1 171.244 -0.797 10 0 ABAEMP c1nc(CCCN[C@@H]2CC[NH2+]C2)n[nH]1 86730409 572975215 /nfs/dbraw/zinc/97/52/15/572975215.db2.gz UZXIDPRDDNJMCB-MRVPVSSYSA-N 2 1 195.270 -0.311 10 0 ABAEMP NC(=O)CCC[NH2+][C@@H]1CC[NH2+]C1 86728254 572975285 /nfs/dbraw/zinc/97/52/85/572975285.db2.gz RYXYIDCSCLOJRR-SSDOTTSWSA-N 2 1 171.244 -0.797 10 0 ABAEMP C[C@@H](CCO)C[NH2+][C@H]1CC[NH2+]C1 86730888 572975291 /nfs/dbraw/zinc/97/52/91/572975291.db2.gz RXMDDYYMYJCQRW-IUCAKERBSA-N 2 1 172.272 -0.044 10 0 ABAEMP CC(C)[C@@H](CO)[NH2+][C@@H]1CC[NH2+]C1 86731026 572975293 /nfs/dbraw/zinc/97/52/93/572975293.db2.gz AUZPZRMFHXPHQA-RKDXNWHRSA-N 2 1 172.272 -0.045 10 0 ABAEMP CC(C)[C@@H](CO)[NH2+][C@H]1CC[NH2+]C1 86731030 572975348 /nfs/dbraw/zinc/97/53/48/572975348.db2.gz AUZPZRMFHXPHQA-DTWKUNHWSA-N 2 1 172.272 -0.045 10 0 ABAEMP CNC(=O)CC[N@H+]1CCC[C@@H](C[NH3+])C1 51760046 572978893 /nfs/dbraw/zinc/97/88/93/572978893.db2.gz IOEPBMCITYSDSG-VIFPVBQESA-N 2 1 199.298 -0.207 10 0 ABAEMP CC(=O)N[C@H](C)C[NH+]1CCC([NH3+])CC1 59732092 572978965 /nfs/dbraw/zinc/97/89/65/572978965.db2.gz BQICEWPTMOUYOY-MRVPVSSYSA-N 2 1 199.298 -0.066 10 0 ABAEMP C[NH2+]CCN(C)c1ccc(N)c(N)[nH+]1 86830005 572984277 /nfs/dbraw/zinc/98/42/77/572984277.db2.gz SLPRHNQDONIZMK-UHFFFAOYSA-N 2 1 195.270 -0.098 10 0 ABAEMP C[NH+](C)C[C@H](N)[C@@H]1CC[N@@H+](C)C1 258205435 572992713 /nfs/dbraw/zinc/99/27/13/572992713.db2.gz PVLJQOBJBAVZAZ-BDAKNGLRSA-N 2 1 171.288 -0.173 10 0 ABAEMP C[NH+](C)C[C@@H](N)[C@H]1CC[N@@H+](C)C1 258205437 572993692 /nfs/dbraw/zinc/99/36/92/572993692.db2.gz PVLJQOBJBAVZAZ-DTWKUNHWSA-N 2 1 171.288 -0.173 10 0 ABAEMP C[NH+](C)C[C@H](N)[C@H]1CC[N@@H+](C)C1 258205439 572994418 /nfs/dbraw/zinc/99/44/18/572994418.db2.gz PVLJQOBJBAVZAZ-IUCAKERBSA-N 2 1 171.288 -0.173 10 0 ABAEMP CN1CC[NH+](C[C@@H]2COC[C@@H]2[NH3+])CC1 85375035 572994911 /nfs/dbraw/zinc/99/49/11/572994911.db2.gz SAZKMDFUQRZYAS-ZJUUUORDSA-N 2 1 199.298 -0.793 10 0 ABAEMP CN1CC[NH+](C[C@H]2COC[C@H]2[NH3+])CC1 85375041 572995501 /nfs/dbraw/zinc/99/55/01/572995501.db2.gz SAZKMDFUQRZYAS-VHSXEESVSA-N 2 1 199.298 -0.793 10 0 ABAEMP C[NH+](C)C[C@@H](N)[C@@H]1CC[N@@H+](C)C1 258205442 572995644 /nfs/dbraw/zinc/99/56/44/572995644.db2.gz PVLJQOBJBAVZAZ-RKDXNWHRSA-N 2 1 171.288 -0.173 10 0 ABAEMP CN1CC[NH+](C[C@@H]2COC[C@H]2[NH3+])CC1 85375038 572995662 /nfs/dbraw/zinc/99/56/62/572995662.db2.gz SAZKMDFUQRZYAS-NXEZZACHSA-N 2 1 199.298 -0.793 10 0 ABAEMP CN1CC[NH+]([C@@H]2CC[C@H]2C[NH3+])CC1 87921521 573000762 /nfs/dbraw/zinc/00/07/62/573000762.db2.gz KGCXESOHDVUSSX-VHSXEESVSA-N 2 1 183.299 -0.029 10 0 ABAEMP NC1=[NH+]C[C@]2(CC[N@H+]3CCC[C@@H]32)O1 123422642 573001755 /nfs/dbraw/zinc/00/17/55/573001755.db2.gz QLTBWPSSGPWEMA-APPZFPTMSA-N 2 1 181.239 -0.062 10 0 ABAEMP NC1=[NH+]C[C@@]2(CC[N@H+]3CCC[C@H]32)O1 123422399 573002268 /nfs/dbraw/zinc/00/22/68/573002268.db2.gz QLTBWPSSGPWEMA-IONNQARKSA-N 2 1 181.239 -0.062 10 0 ABAEMP CN1CC[NH+]([C@@H]2CC[C@@H]2C[NH3+])CC1 87921519 573002380 /nfs/dbraw/zinc/00/23/80/573002380.db2.gz KGCXESOHDVUSSX-NXEZZACHSA-N 2 1 183.299 -0.029 10 0 ABAEMP NC1=[NH+]C[C@@]2(CC[N@H+]3CCC[C@@H]32)O1 123422213 573002520 /nfs/dbraw/zinc/00/25/20/573002520.db2.gz QLTBWPSSGPWEMA-VXNVDRBHSA-N 2 1 181.239 -0.062 10 0 ABAEMP CN1CC[NH+]([C@H]2CC[C@@H]2C[NH3+])CC1 87921520 573003200 /nfs/dbraw/zinc/00/32/00/573003200.db2.gz KGCXESOHDVUSSX-ZJUUUORDSA-N 2 1 183.299 -0.029 10 0 ABAEMP C[NH2+][C@]1(CC(N)=O)CC[N@@H+]2CCC[C@@H]21 123415814 573003865 /nfs/dbraw/zinc/00/38/65/573003865.db2.gz HSMYRZDTEWYJHG-SCZZXKLOSA-N 2 1 197.282 -0.312 10 0 ABAEMP C[NH2+][C@]1(CC(N)=O)CC[N@H+]2CCC[C@@H]21 123415814 573003871 /nfs/dbraw/zinc/00/38/71/573003871.db2.gz HSMYRZDTEWYJHG-SCZZXKLOSA-N 2 1 197.282 -0.312 10 0 ABAEMP C1C[NH2+]C[C@H]([C@@H]2[NH2+]CCO2)C1 258217073 573003986 /nfs/dbraw/zinc/00/39/86/573003986.db2.gz XBIGSJOJJFOYLZ-HTQZYQBOSA-N 2 1 156.229 -0.068 10 0 ABAEMP CN1CC[NH+]([C@H]2CC[C@H]2C[NH3+])CC1 87921522 573004539 /nfs/dbraw/zinc/00/45/39/573004539.db2.gz KGCXESOHDVUSSX-UWVGGRQHSA-N 2 1 183.299 -0.029 10 0 ABAEMP C[C@@]1(C(N)=O)CC[N@H+](C2CC([NH3+])C2)C1 235431325 573005176 /nfs/dbraw/zinc/00/51/76/573005176.db2.gz ZBKXUTHCHDUFLE-SFVIPPHHSA-N 2 1 197.282 -0.327 10 0 ABAEMP C[NH2+][C@@]1(CC(N)=O)CC[N@@H+]2CCC[C@@H]21 123416025 573005962 /nfs/dbraw/zinc/00/59/62/573005962.db2.gz HSMYRZDTEWYJHG-PSASIEDQSA-N 2 1 197.282 -0.312 10 0 ABAEMP C[NH2+][C@@]1(CC(N)=O)CC[N@H+]2CCC[C@@H]21 123416025 573005967 /nfs/dbraw/zinc/00/59/67/573005967.db2.gz HSMYRZDTEWYJHG-PSASIEDQSA-N 2 1 197.282 -0.312 10 0 ABAEMP N[NH+]=C(N)c1ccccc1C(N)=[NH+]N 104549957 573006214 /nfs/dbraw/zinc/00/62/14/573006214.db2.gz ATNRLYWDZAKXBU-UHFFFAOYSA-N 2 1 192.226 -0.736 10 0 ABAEMP COCC[NH+]1CCC([NH3+])(CO)CC1 259306190 573006921 /nfs/dbraw/zinc/00/69/21/573006921.db2.gz LWBUNJNRECKPKD-UHFFFAOYSA-N 2 1 188.271 -0.582 10 0 ABAEMP C[NH+](C)C[C@@]1(C)COC[C@@H]1[NH3+] 85395914 573009693 /nfs/dbraw/zinc/00/96/93/573009693.db2.gz WHFVRNHFLDGWIV-YUMQZZPRSA-N 2 1 158.245 -0.088 10 0 ABAEMP C[NH+](C)C[C@]1(C)COC[C@H]1[NH3+] 85395920 573009885 /nfs/dbraw/zinc/00/98/85/573009885.db2.gz WHFVRNHFLDGWIV-HTQZYQBOSA-N 2 1 158.245 -0.088 10 0 ABAEMP C1C[NH2+]C[C@H]([C@H]2[NH2+]CCO2)C1 258217078 573011078 /nfs/dbraw/zinc/01/10/78/573011078.db2.gz XBIGSJOJJFOYLZ-SFYZADRCSA-N 2 1 156.229 -0.068 10 0 ABAEMP CC[C@@H]([NH3+])[C@H]1C[NH2+]CCO1 104565078 573011889 /nfs/dbraw/zinc/01/18/89/573011889.db2.gz RVGFTSAOQKDWAT-RNFRBKRXSA-N 2 1 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1 146.234 -0.321 10 0 ABAEMP CC(C)C[C@H]([NH3+])[C@H]([NH3+])CO 259315331 573030926 /nfs/dbraw/zinc/03/09/26/573030926.db2.gz IOIWDJFSYQSQSG-NKWVEPMBSA-N 2 1 146.234 -0.321 10 0 ABAEMP CC(C)C[C@@H]([NH3+])[C@H]([NH3+])CO 259315334 573032113 /nfs/dbraw/zinc/03/21/13/573032113.db2.gz IOIWDJFSYQSQSG-RNFRBKRXSA-N 2 1 146.234 -0.321 10 0 ABAEMP CC(C)C[C@@H]([NH3+])[C@@H]([NH3+])CO 259315335 573032567 /nfs/dbraw/zinc/03/25/67/573032567.db2.gz IOIWDJFSYQSQSG-RQJHMYQMSA-N 2 1 146.234 -0.321 10 0 ABAEMP C[C@H]([NH3+])CN1CC[NH2+][C@@H](C)C1=O 257926601 573034100 /nfs/dbraw/zinc/03/41/00/573034100.db2.gz ATCJQONZKYHTKQ-BQBZGAKWSA-N 2 1 171.244 -0.846 10 0 ABAEMP C[C@H]1CC[N@@H+](CC(=O)NCC[NH3+])C1 40717089 573035789 /nfs/dbraw/zinc/03/57/89/573035789.db2.gz AWFCKCDNPZCNDU-QMMMGPOBSA-N 2 1 185.271 -0.597 10 0 ABAEMP C[C@H]([NH3+])CN1CC[NH2+][C@H](C)C1=O 257926603 573036861 /nfs/dbraw/zinc/03/68/61/573036861.db2.gz ATCJQONZKYHTKQ-NKWVEPMBSA-N 2 1 171.244 -0.846 10 0 ABAEMP 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/nfs/dbraw/zinc/12/71/40/573127140.db2.gz WMXLFCVYUYOWLE-SSDOTTSWSA-N 2 1 146.234 -0.042 10 0 ABAEMP C[C@@H]1CC[N@H+]1CC1=S=CC(C[NH3+])=N1 642849151 573127799 /nfs/dbraw/zinc/12/77/99/573127799.db2.gz VTJLBLNIMBEQCR-SSDOTTSWSA-N 2 1 197.307 -0.209 10 0 ABAEMP C[N@@H+]1CC[C@](O)(C(F)(F)C[NH3+])C1 257950642 573127938 /nfs/dbraw/zinc/12/79/38/573127938.db2.gz WEUNNXOCSPAHMM-ZCFIWIBFSA-N 2 1 180.198 -0.353 10 0 ABAEMP C[N@H+]1CC[C@](O)(C(F)(F)C[NH3+])C1 257950642 573127944 /nfs/dbraw/zinc/12/79/44/573127944.db2.gz WEUNNXOCSPAHMM-ZCFIWIBFSA-N 2 1 180.198 -0.353 10 0 ABAEMP COC[C@H](C[NH3+])[NH2+]C(C)C 104652874 573128111 /nfs/dbraw/zinc/12/81/11/573128111.db2.gz WMXLFCVYUYOWLE-ZETCQYMHSA-N 2 1 146.234 -0.042 10 0 ABAEMP CC[C@H]([NH3+])C1=[NH+]CCN1 104652000 573128142 /nfs/dbraw/zinc/12/81/42/573128142.db2.gz BMCKFTXPOIJTRR-YFKPBYRVSA-N 2 1 127.191 -0.275 10 0 ABAEMP [NH3+][C@@H](CF)[C@H]1CC[NH2+]C1 104651956 573128641 /nfs/dbraw/zinc/12/86/41/573128641.db2.gz NAQKDWDUMWOURZ-WDSKDSINSA-N 2 1 132.182 -0.107 10 0 ABAEMP FC(F)C[NH2+]CCN1CC[NH2+]CC1 147830514 573131050 /nfs/dbraw/zinc/13/10/50/573131050.db2.gz QXUZAWRVFPLSDK-UHFFFAOYSA-N 2 1 193.241 -0.254 10 0 ABAEMP C[C@@H](C[NH3+])CNN1CC[NH+](C)CC1 308278168 573133661 /nfs/dbraw/zinc/13/36/61/573133661.db2.gz WNRCHIGABFDSKM-VIFPVBQESA-N 2 1 186.303 -0.667 10 0 ABAEMP C[N@@H+]1CCCN(CC[NH3+])C1 104655229 573133886 /nfs/dbraw/zinc/13/38/86/573133886.db2.gz PAPKRWKYJBYFOW-UHFFFAOYSA-N 2 1 143.234 -0.460 10 0 ABAEMP C[N@H+]1CCCN(CC[NH3+])C1 104655229 573133888 /nfs/dbraw/zinc/13/38/88/573133888.db2.gz PAPKRWKYJBYFOW-UHFFFAOYSA-N 2 1 143.234 -0.460 10 0 ABAEMP C[C@H](C[NH3+])CNN1CC[NH+](C)CC1 308278166 573136348 /nfs/dbraw/zinc/13/63/48/573136348.db2.gz WNRCHIGABFDSKM-SECBINFHSA-N 2 1 186.303 -0.667 10 0 ABAEMP C[NH+]1CCN(C(=O)C2(C[NH3+])CC2)CC1 82638144 573137253 /nfs/dbraw/zinc/13/72/53/573137253.db2.gz YPFQHFDPJFLPBA-UHFFFAOYSA-N 2 1 197.282 -0.501 10 0 ABAEMP C[N@@H+](CCC(N)=O)C[C@H]1CCC[C@@H]1[NH3+] 689793135 573138334 /nfs/dbraw/zinc/13/83/34/573138334.db2.gz SQEZOIFVCMNFNM-BDAKNGLRSA-N 2 1 199.298 -0.079 10 0 ABAEMP C[N@@H+](CCC(N)=O)C[C@@H]1CCC[C@H]1[NH3+] 689793136 573138762 /nfs/dbraw/zinc/13/87/62/573138762.db2.gz SQEZOIFVCMNFNM-DTWKUNHWSA-N 2 1 199.298 -0.079 10 0 ABAEMP C[N@@H+](CCC(N)=O)C[C@H]1CCC[C@H]1[NH3+] 689793138 573138798 /nfs/dbraw/zinc/13/87/98/573138798.db2.gz SQEZOIFVCMNFNM-RKDXNWHRSA-N 2 1 199.298 -0.079 10 0 ABAEMP NC[C@H]([NH3+])c1cncc(N)c1 104662425 573139260 /nfs/dbraw/zinc/13/92/60/573139260.db2.gz DWOFOGSHZRKSDN-ZETCQYMHSA-N 2 1 152.201 -0.378 10 0 ABAEMP C[N@@H+](CCC(N)=O)C[C@@H]1CCC[C@@H]1[NH3+] 689793137 573139328 /nfs/dbraw/zinc/13/93/28/573139328.db2.gz SQEZOIFVCMNFNM-IUCAKERBSA-N 2 1 199.298 -0.079 10 0 ABAEMP C[N@H+]1CC[C@@](O)(C(C)(C)[NH3+])C1 258548059 573140139 /nfs/dbraw/zinc/14/01/39/573140139.db2.gz PCSCBDMITVFFJV-QMMMGPOBSA-N 2 1 158.245 -0.210 10 0 ABAEMP CN(C)[C@H]1C[N@@H+](C)C[C@@H]1C[NH3+] 238299504 573140234 /nfs/dbraw/zinc/14/02/34/573140234.db2.gz KMCWJFKSGKTSMB-YUMQZZPRSA-N 2 1 157.261 -0.563 10 0 ABAEMP C[N@@H+]1CCO[C@H](CN2CC[C@H]([NH3+])C2)C1 85791024 573140422 /nfs/dbraw/zinc/14/04/22/573140422.db2.gz RDGVOHUMHRVUID-UWVGGRQHSA-N 2 1 199.298 -0.650 10 0 ABAEMP C[N@H+]1CCO[C@H](CN2CC[C@H]([NH3+])C2)C1 85791024 573140427 /nfs/dbraw/zinc/14/04/27/573140427.db2.gz RDGVOHUMHRVUID-UWVGGRQHSA-N 2 1 199.298 -0.650 10 0 ABAEMP CCOC(=O)[C@]12CC[NH2+][C@H]1CC[NH2+]C2 238289452 573140544 /nfs/dbraw/zinc/14/05/44/573140544.db2.gz IXSADJXMNRPQQY-WPRPVWTQSA-N 2 1 198.266 -0.109 10 0 ABAEMP C[N@H+]1CC[C@](O)(C(C)(C)[NH3+])C1 258548054 573140903 /nfs/dbraw/zinc/14/09/03/573140903.db2.gz PCSCBDMITVFFJV-MRVPVSSYSA-N 2 1 158.245 -0.210 10 0 ABAEMP CCOC(=O)[C@]12CC[NH2+][C@@H]1CC[NH2+]C2 238289404 573142161 /nfs/dbraw/zinc/14/21/61/573142161.db2.gz IXSADJXMNRPQQY-SCZZXKLOSA-N 2 1 198.266 -0.109 10 0 ABAEMP C[C@H]([NH3+])C(=O)N1CCC[N@@H+](C)C[C@H]1C 235492961 573142276 /nfs/dbraw/zinc/14/22/76/573142276.db2.gz SZDARWUYZYAATM-BDAKNGLRSA-N 2 1 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[NH3+]C[C@H]1[C@@H]2C[N@@H+](CCCO)C[C@H]12 259342697 573146513 /nfs/dbraw/zinc/14/65/13/573146513.db2.gz PETYBBZIAWPVMS-PSVAKVPMSA-N 2 1 170.256 -0.495 10 0 ABAEMP CC[N@H+]1CC[C@H](N(C)CC[NH3+])C1 258538621 573147083 /nfs/dbraw/zinc/14/70/83/573147083.db2.gz HXPYQFZSWPYUFB-VIFPVBQESA-N 2 1 171.288 -0.029 10 0 ABAEMP C[N@H+]1CCC[C@@H]1N1C(=O)OC[C@@H]1C[NH3+] 258236009 573148011 /nfs/dbraw/zinc/14/80/11/573148011.db2.gz SBBQJICBEGWTIW-YUMQZZPRSA-N 2 1 199.254 -0.182 10 0 ABAEMP C[NH+](C)C[C@H]([NH3+])[C@@H]1CCOC1 85797933 573148047 /nfs/dbraw/zinc/14/80/47/573148047.db2.gz YIZUEMMZDWWCBV-SFYZADRCSA-N 2 1 158.245 -0.088 10 0 ABAEMP NC(=[NH2+])[C@@H]1C[N@H+]2CCC[C@H]2CO1 85791624 573149264 /nfs/dbraw/zinc/14/92/64/573149264.db2.gz KTXPYHNCEFPVDR-BQBZGAKWSA-N 2 1 169.228 -0.214 10 0 ABAEMP C[N@H+]1CCC[C@@H]2C(=O)N(CC[NH3+])C[C@@H]21 238292600 573149688 /nfs/dbraw/zinc/14/96/88/573149688.db2.gz JAXAVGXOFHBXIT-IUCAKERBSA-N 2 1 197.282 -0.502 10 0 ABAEMP C[N@H+](CC[NH3+])[C@H]1CCCNC(=O)C1 82667743 573149692 /nfs/dbraw/zinc/14/96/92/573149692.db2.gz DPOCKKXGWVQWKY-QMMMGPOBSA-N 2 1 185.271 -0.454 10 0 ABAEMP C[N@@H+](CC[NH3+])[C@H]1CCCNC(=O)C1 82667743 573149699 /nfs/dbraw/zinc/14/96/99/573149699.db2.gz DPOCKKXGWVQWKY-QMMMGPOBSA-N 2 1 185.271 -0.454 10 0 ABAEMP C[N@H+](CC[NH3+])[C@@H]1CCCNC(=O)C1 82667742 573154083 /nfs/dbraw/zinc/15/40/83/573154083.db2.gz DPOCKKXGWVQWKY-MRVPVSSYSA-N 2 1 185.271 -0.454 10 0 ABAEMP C[N@@H+](CC[NH3+])[C@@H]1CCCNC(=O)C1 82667742 573154089 /nfs/dbraw/zinc/15/40/89/573154089.db2.gz DPOCKKXGWVQWKY-MRVPVSSYSA-N 2 1 185.271 -0.454 10 0 ABAEMP CC(=[NH2+])NC[C@@H]1C[N@H+](C)CCN1C 82670316 573154661 /nfs/dbraw/zinc/15/46/61/573154661.db2.gz XPUMBHSNPQYSPL-SECBINFHSA-N 2 1 184.287 -0.181 10 0 ABAEMP CC(=[NH2+])NC[C@H]1C[N@H+](C)CCN1C 82670318 573155592 /nfs/dbraw/zinc/15/55/92/573155592.db2.gz XPUMBHSNPQYSPL-VIFPVBQESA-N 2 1 184.287 -0.181 10 0 ABAEMP CN(CCC(N)=[NH2+])[C@@H]1CC[N@@H+](C)C1 308283581 573157344 /nfs/dbraw/zinc/15/73/44/573157344.db2.gz ZANAIIPEDPWHLY-MRVPVSSYSA-N 2 1 184.287 -0.052 10 0 ABAEMP CC[N@H+]1CC[C@@H]([C@H](N)C[NH2+]C)C1 257958930 573158830 /nfs/dbraw/zinc/15/88/30/573158830.db2.gz BAYPAPXKVBNZGX-RKDXNWHRSA-N 2 1 171.288 -0.125 10 0 ABAEMP CC[N@H+]1CC[C@@H]([C@@H](N)C[NH2+]C)C1 257958923 573159123 /nfs/dbraw/zinc/15/91/23/573159123.db2.gz BAYPAPXKVBNZGX-BDAKNGLRSA-N 2 1 171.288 -0.125 10 0 ABAEMP CC[N@H+]1CC[C@H]([C@@H](N)C[NH2+]C)C1 257958927 573161990 /nfs/dbraw/zinc/16/19/90/573161990.db2.gz BAYPAPXKVBNZGX-IUCAKERBSA-N 2 1 171.288 -0.125 10 0 ABAEMP OC[C@H]1C[C@@H]2CC[NH2+]CC[N@H+]2C1 215089307 573162704 /nfs/dbraw/zinc/16/27/04/573162704.db2.gz OTBBHUDNAMZDNQ-IUCAKERBSA-N 2 1 170.256 -0.338 10 0 ABAEMP OC[C@H]1C[C@H]2CC[NH2+]CC[N@H+]2C1 215089354 573162943 /nfs/dbraw/zinc/16/29/43/573162943.db2.gz OTBBHUDNAMZDNQ-DTWKUNHWSA-N 2 1 170.256 -0.338 10 0 ABAEMP C[NH+](C)CCNC[C@@H]1COCC[NH2+]1 258561712 573164564 /nfs/dbraw/zinc/16/45/64/573164564.db2.gz BTJBOPLLAYHAGW-SECBINFHSA-N 2 1 187.287 -0.874 10 0 ABAEMP CN1CCC[N@H+]2CC[C@@H](C[NH3+])[C@@H]2C1 238298320 573166947 /nfs/dbraw/zinc/16/69/47/573166947.db2.gz UBNZGAMNTWJFKE-UWVGGRQHSA-N 3 1 183.299 -0.029 10 0 ABAEMP C[N@@H+]1CCCN2CC[C@@H](C[NH3+])[C@@H]2C1 238298320 573166957 /nfs/dbraw/zinc/16/69/57/573166957.db2.gz UBNZGAMNTWJFKE-UWVGGRQHSA-N 3 1 183.299 -0.029 10 0 ABAEMP C[N@H+]1CCCN2CC[C@@H](C[NH3+])[C@@H]2C1 238298320 573166964 /nfs/dbraw/zinc/16/69/64/573166964.db2.gz UBNZGAMNTWJFKE-UWVGGRQHSA-N 2 1 183.299 -0.029 10 0 ABAEMP C[N@H+]1CCNC(=O)C12CCC([NH3+])CC2 238298618 573167944 /nfs/dbraw/zinc/16/79/44/573167944.db2.gz DNIDEOUSDFXJIG-UHFFFAOYSA-N 2 1 197.282 -0.312 10 0 ABAEMP C[N@H+]1CCCN2CC[C@@H]([NH3+])[C@@H]2C1 238298350 573168475 /nfs/dbraw/zinc/16/84/75/573168475.db2.gz RAYISPLYPRXWFW-BDAKNGLRSA-N 2 1 169.272 -0.277 10 0 ABAEMP C[NH2+][C@@H](N)C1CC[NH+](C)CC1 259352431 573170284 /nfs/dbraw/zinc/17/02/84/573170284.db2.gz JVAQOOUQNDBPGB-MRVPVSSYSA-N 2 1 157.261 -0.168 10 0 ABAEMP C[NH+](C)CCc1nnc(CCC[NH3+])[nH]1 82751749 573170720 /nfs/dbraw/zinc/17/07/20/573170720.db2.gz HOHRBDQFUJTPMI-UHFFFAOYSA-N 2 1 197.286 -0.200 10 0 ABAEMP C[NH+](C)CCc1n[nH]c(CCC[NH3+])n1 82751749 573170725 /nfs/dbraw/zinc/17/07/25/573170725.db2.gz HOHRBDQFUJTPMI-UHFFFAOYSA-N 2 1 197.286 -0.200 10 0 ABAEMP C[N@H+]1CCCN2C[C@@H]([NH3+])C[C@@H]2C1 238298447 573171802 /nfs/dbraw/zinc/17/18/02/573171802.db2.gz DACDOPAWGCDCFD-DTWKUNHWSA-N 2 1 169.272 -0.277 10 0 ABAEMP C[NH+](C)CCc1nc(CC[NH3+])n[nH]1 82751687 573172152 /nfs/dbraw/zinc/17/21/52/573172152.db2.gz WHAXVIWYXLCSPC-UHFFFAOYSA-N 2 1 183.259 -0.590 10 0 ABAEMP C[NH+](C)CCc1n[nH]c(CC[NH3+])n1 82751687 573172156 /nfs/dbraw/zinc/17/21/56/573172156.db2.gz WHAXVIWYXLCSPC-UHFFFAOYSA-N 2 1 183.259 -0.590 10 0 ABAEMP [NH3+][C@H]1C[NH2+]CC[C@H]1CCO 259354172 573172198 /nfs/dbraw/zinc/17/21/98/573172198.db2.gz PUCTWSYLKCTBAF-BQBZGAKWSA-N 2 1 144.218 -0.694 10 0 ABAEMP C[C@H](C[NH3+])NC(=O)[C@@H]1CCC[N@H+]1C 82241647 573173571 /nfs/dbraw/zinc/17/35/71/573173571.db2.gz 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/nfs/dbraw/zinc/26/48/76/573264876.db2.gz YCAMXUYGUUZRBX-MRVPVSSYSA-N 2 1 169.228 -0.180 10 0 ABAEMP Cc1[nH+]ccn1C[C@@H]([NH3+])CO 82897651 573265323 /nfs/dbraw/zinc/26/53/23/573265323.db2.gz VILZEMLJPAHAIY-SSDOTTSWSA-N 2 1 155.201 -0.489 10 0 ABAEMP C[N@H+]1CC[C@@H]2C[C@@H]([NH3+])CN2CC1 238328054 573265677 /nfs/dbraw/zinc/26/56/77/573265677.db2.gz MZIDJMWYTZPPQA-RKDXNWHRSA-N 2 1 169.272 -0.277 10 0 ABAEMP CNC(=O)C[N@@H+]1[C@H]2CC[C@@H]1CC([NH3+])C2 40749951 573265972 /nfs/dbraw/zinc/26/59/72/573265972.db2.gz XVMKCMZUKQFHIV-CBLAIPOGSA-N 2 1 197.282 -0.314 10 0 ABAEMP CNC(=O)C[N@H+]1[C@H]2CC[C@@H]1CC([NH3+])C2 40749951 573265979 /nfs/dbraw/zinc/26/59/79/573265979.db2.gz XVMKCMZUKQFHIV-CBLAIPOGSA-N 2 1 197.282 -0.314 10 0 ABAEMP CNC(=O)C[C@@H]([NH3+])[C@H]1CC[N@@H+](C)C1 259060848 573266261 /nfs/dbraw/zinc/26/62/61/573266261.db2.gz MNLJINKSKAQCBQ-JGVFFNPUSA-N 2 1 185.271 -0.599 10 0 ABAEMP C[N@H+]1CC[C@@H]([C@@H](N)C[NH3+])C1 258266055 573266571 /nfs/dbraw/zinc/26/65/71/573266571.db2.gz UITCOGUKNSPUDP-RQJHMYQMSA-N 3 1 143.234 -0.776 10 0 ABAEMP C[N@H+]1CC[C@@H]2C[NH2+]CC[C@@]2(O)C1 238327760 573266743 /nfs/dbraw/zinc/26/67/43/573266743.db2.gz MINORVQIXRRCPT-RKDXNWHRSA-N 2 1 170.256 -0.338 10 0 ABAEMP Cc1[nH+]cn(C[C@H]([NH3+])CO)c1C 82897318 573266798 /nfs/dbraw/zinc/26/67/98/573266798.db2.gz YCAMXUYGUUZRBX-QMMMGPOBSA-N 2 1 169.228 -0.180 10 0 ABAEMP COCC[N@@H+](C)CCC[C@@H](O)C[NH3+] 308340782 573266872 /nfs/dbraw/zinc/26/68/72/573266872.db2.gz QSTOJQJRXCNFIE-SECBINFHSA-N 2 1 190.287 -0.336 10 0 ABAEMP CNC(=O)C[C@H]([NH3+])[C@@H]1CC[N@@H+](C)C1 259060850 573267726 /nfs/dbraw/zinc/26/77/26/573267726.db2.gz MNLJINKSKAQCBQ-SFYZADRCSA-N 2 1 185.271 -0.599 10 0 ABAEMP Cc1[nH+]ccn1C[C@](C)([NH3+])CO 82897668 573267478 /nfs/dbraw/zinc/26/74/78/573267478.db2.gz VDROOZSZDSGLAI-QMMMGPOBSA-N 2 1 169.228 -0.099 10 0 ABAEMP C[N@H+]1CC[C@@H]2C[C@@H](C[NH3+])CN2CC1 238327971 573267487 /nfs/dbraw/zinc/26/74/87/573267487.db2.gz LDPDNMJZDNDGTL-VHSXEESVSA-N 3 1 183.299 -0.029 10 0 ABAEMP 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LOVKJXYERWIKHV-UHFFFAOYSA-N 2 1 163.184 -0.001 10 0 ABAEMP C[NH2+]CC(=O)NCC[C@@H]1CC[N@@H+](C)C1 258741205 573516949 /nfs/dbraw/zinc/51/69/49/573516949.db2.gz IMWWNWGAMUDHDC-SECBINFHSA-N 2 1 199.298 -0.336 10 0 ABAEMP C[N@H+]1CCC[C@@H]([C@H](N)C(N)=O)C1 215232685 573520423 /nfs/dbraw/zinc/52/04/23/573520423.db2.gz FMHRIRJNWRZLFE-RQJHMYQMSA-N 2 1 171.244 -0.859 10 0 ABAEMP C[NH+](C)CCC[NH2+]CO 258740509 573520507 /nfs/dbraw/zinc/52/05/07/573520507.db2.gz WDXUXODENUBPDK-UHFFFAOYSA-N 2 1 132.207 -0.523 10 0 ABAEMP CC[C@@](C)([NH2+][C@@H](C)C1C[NH2+]C1)C(N)=O 686246048 573520731 /nfs/dbraw/zinc/52/07/31/573520731.db2.gz WASXVEQLGVYPBS-OIBJUYFYSA-N 2 1 199.298 -0.162 10 0 ABAEMP CC[C@](C)([NH2+][C@@H](C)C1C[NH2+]C1)C(N)=O 686246050 573521405 /nfs/dbraw/zinc/52/14/05/573521405.db2.gz WASXVEQLGVYPBS-XVKPBYJWSA-N 2 1 199.298 -0.162 10 0 ABAEMP C[NH2+]CC(=O)NCC[C@H]1CC[N@@H+](C)C1 258741206 573520920 /nfs/dbraw/zinc/52/09/20/573520920.db2.gz IMWWNWGAMUDHDC-VIFPVBQESA-N 2 1 199.298 -0.336 10 0 ABAEMP [NH3+]C[C@@]1(O)CCn2c[nH+]cc2C1 107330318 573525158 /nfs/dbraw/zinc/52/51/58/573525158.db2.gz OIWLDBQIJIGDPD-MRVPVSSYSA-N 2 1 167.212 -0.481 10 0 ABAEMP CCNC(=O)[C@H](C)[NH2+][C@@H](C)C1C[NH2+]C1 686246275 573525180 /nfs/dbraw/zinc/52/51/80/573525180.db2.gz GIXCKBZPUSBMHF-YUMQZZPRSA-N 2 1 199.298 -0.292 10 0 ABAEMP C[N@H+]1CC[C@@]2(CN(CC[NH3+])C(=O)O2)C1 257827801 573528579 /nfs/dbraw/zinc/52/85/79/573528579.db2.gz GGBZODMVPGIDCO-VIFPVBQESA-N 2 1 199.254 -0.528 10 0 ABAEMP C[C@@H]([NH2+][C@@H]1CNC(=O)C1)C1C[NH2+]C1 686246356 573528010 /nfs/dbraw/zinc/52/80/10/573528010.db2.gz IKHWISKHOKEMQK-SVRRBLITSA-N 2 1 183.255 -0.928 10 0 ABAEMP C[N@H+]1CC[C@]2(CN(CC[NH3+])C(=O)O2)C1 257827799 573528828 /nfs/dbraw/zinc/52/88/28/573528828.db2.gz GGBZODMVPGIDCO-SECBINFHSA-N 2 1 199.254 -0.528 10 0 ABAEMP C[C@@H]([NH2+][C@H]1CNC(=O)C1)C1C[NH2+]C1 686246354 573528952 /nfs/dbraw/zinc/52/89/52/573528952.db2.gz IKHWISKHOKEMQK-HTRCEHHLSA-N 2 1 183.255 -0.928 10 0 ABAEMP CC[C@@H](C[NH3+])C[NH+]1CCN(C=O)CC1 258753478 573529444 /nfs/dbraw/zinc/52/94/44/573529444.db2.gz XFBVFSQARSFKPD-JTQLQIEISA-N 2 1 199.298 -0.255 10 0 ABAEMP CC(C)NC(=O)C[NH2+][C@H](C)C1C[NH2+]C1 686246330 573529533 /nfs/dbraw/zinc/52/95/33/573529533.db2.gz HWTGTUDDYFIUPP-MRVPVSSYSA-N 2 1 199.298 -0.292 10 0 ABAEMP CC(C)NC(=O)C[NH2+][C@@H](C)C1C[NH2+]C1 686246331 573529633 /nfs/dbraw/zinc/52/96/33/573529633.db2.gz HWTGTUDDYFIUPP-QMMMGPOBSA-N 2 1 199.298 -0.292 10 0 ABAEMP C[C@@H]([NH3+])CNC[C@@H]1CC[N@@H+](C)C1 258757020 573530202 /nfs/dbraw/zinc/53/02/02/573530202.db2.gz MSTXDWRAWDPMRZ-BDAKNGLRSA-N 2 1 171.288 -0.125 10 0 ABAEMP C[C@H]([NH2+][C@@H]1CNC(=O)C1)C1C[NH2+]C1 686246357 573530232 /nfs/dbraw/zinc/53/02/32/573530232.db2.gz IKHWISKHOKEMQK-XPUUQOCRSA-N 2 1 183.255 -0.928 10 0 ABAEMP C[C@@H]1CC[NH+]=C(NCC[NH3+])N1 238430282 573531023 /nfs/dbraw/zinc/53/10/23/573531023.db2.gz GEJQJYHTWNTRBV-ZCFIWIBFSA-N 2 1 156.233 -0.728 10 0 ABAEMP Nc1[nH+]cccc1C[C@@H](O)CC[NH3+] 130411389 573531096 /nfs/dbraw/zinc/53/10/96/573531096.db2.gz CWIOMEDTKKCFNO-QMMMGPOBSA-N 2 1 181.239 -0.084 10 0 ABAEMP CC[C@H](C[NH3+])C[NH+]1CCN(C=O)CC1 258753479 573531773 /nfs/dbraw/zinc/53/17/73/573531773.db2.gz XFBVFSQARSFKPD-SNVBAGLBSA-N 2 1 199.298 -0.255 10 0 ABAEMP CC[N@@H+](C)[C@H]1CC[C@](N)(C(N)=O)C1 86625863 573532869 /nfs/dbraw/zinc/53/28/69/573532869.db2.gz WUXOLCWCRRGNJM-IONNQARKSA-N 2 1 185.271 -0.327 10 0 ABAEMP CC[N@@H+](C)[C@@H]1CC[C@](N)(C(N)=O)C1 86625861 573533078 /nfs/dbraw/zinc/53/30/78/573533078.db2.gz WUXOLCWCRRGNJM-VXNVDRBHSA-N 2 1 185.271 -0.327 10 0 ABAEMP C[C@H]([NH3+])CNC[C@@H]1CC[N@@H+](C)C1 258757024 573533137 /nfs/dbraw/zinc/53/31/37/573533137.db2.gz MSTXDWRAWDPMRZ-IUCAKERBSA-N 2 1 171.288 -0.125 10 0 ABAEMP C[NH2+][C@@]1(C(N)=O)CC[C@@H]([NH+](C)C)C1 86625474 573533246 /nfs/dbraw/zinc/53/32/46/573533246.db2.gz CBCSHSSTXQECAV-APPZFPTMSA-N 2 1 185.271 -0.456 10 0 ABAEMP Nc1[nH+]cccc1C[C@H](O)CC[NH3+] 130411189 573533369 /nfs/dbraw/zinc/53/33/69/573533369.db2.gz CWIOMEDTKKCFNO-MRVPVSSYSA-N 2 1 181.239 -0.084 10 0 ABAEMP C[NH2+][C@@]1(C(N)=O)CC[C@H]([NH+](C)C)C1 86625470 573533565 /nfs/dbraw/zinc/53/35/65/573533565.db2.gz CBCSHSSTXQECAV-CBAPKCEASA-N 2 1 185.271 -0.456 10 0 ABAEMP C[NH2+][C@H](C)C[C@@H]1C[N@@H+](C)CCN1 259495051 573534226 /nfs/dbraw/zinc/53/42/26/573534226.db2.gz RPWZPANTFDXZAP-RKDXNWHRSA-N 2 1 171.288 -0.112 10 0 ABAEMP C[NH2+][C@]1(C(N)=O)CC[C@@H]([NH+](C)C)C1 86625472 573534406 /nfs/dbraw/zinc/53/44/06/573534406.db2.gz CBCSHSSTXQECAV-VXNVDRBHSA-N 2 1 185.271 -0.456 10 0 ABAEMP CNC(=[NH2+])[C@H]1C[N@H+](C)CCN1C 86653579 573539721 /nfs/dbraw/zinc/53/97/21/573539721.db2.gz POUPSKAIHVJCCE-SSDOTTSWSA-N 2 1 170.260 -0.571 10 0 ABAEMP C[N@H+]1CC[C@@H](C(C[NH3+])C[NH3+])C1 258056676 573538439 /nfs/dbraw/zinc/53/84/39/573538439.db2.gz HWMAIBFHVWLGLM-SSDOTTSWSA-N 3 1 157.261 -0.528 10 0 ABAEMP C[NH2+][C@@H](C)C[C@@H]1C[N@@H+](C)CCN1 259495048 573538704 /nfs/dbraw/zinc/53/87/04/573538704.db2.gz RPWZPANTFDXZAP-DTWKUNHWSA-N 2 1 171.288 -0.112 10 0 ABAEMP CCC[N@@H+](CC(N)=O)C[C@@H]1CC[NH2+]C1 308618091 573538750 /nfs/dbraw/zinc/53/87/50/573538750.db2.gz SJIGDFNLVPOMFB-SECBINFHSA-N 2 1 199.298 -0.207 10 0 ABAEMP CCC[N@H+](CC(N)=O)C[C@@H]1CC[NH2+]C1 308618091 573538754 /nfs/dbraw/zinc/53/87/54/573538754.db2.gz SJIGDFNLVPOMFB-SECBINFHSA-N 2 1 199.298 -0.207 10 0 ABAEMP COC(=O)[C@@H]1CC[N@H+]2CCC[C@H]2[C@H]1N 257824106 573538888 /nfs/dbraw/zinc/53/88/88/573538888.db2.gz FBVYXMIUXWSVAF-VGMNWLOBSA-N 2 1 198.266 -0.029 10 0 ABAEMP COC(=O)[C@@H]1CCN2CCC[C@H]2[C@H]1[NH3+] 257824106 573538893 /nfs/dbraw/zinc/53/88/93/573538893.db2.gz FBVYXMIUXWSVAF-VGMNWLOBSA-N 2 1 198.266 -0.029 10 0 ABAEMP COC(=O)[C@@H]1CC[N@H+]2CCC[C@@H]2[C@@H]1N 257824105 573539391 /nfs/dbraw/zinc/53/93/91/573539391.db2.gz FBVYXMIUXWSVAF-IWSPIJDZSA-N 2 1 198.266 -0.029 10 0 ABAEMP COC(=O)[C@@H]1CCN2CCC[C@@H]2[C@@H]1[NH3+] 257824105 573539392 /nfs/dbraw/zinc/53/93/92/573539392.db2.gz FBVYXMIUXWSVAF-IWSPIJDZSA-N 2 1 198.266 -0.029 10 0 ABAEMP CNC(=[NH2+])[C@H]1C[N@@H+](C)CCN1C 86653579 573539727 /nfs/dbraw/zinc/53/97/27/573539727.db2.gz POUPSKAIHVJCCE-SSDOTTSWSA-N 2 1 170.260 -0.571 10 0 ABAEMP CN(C)C(=[NH2+])[C@@H]1C[N@H+](C)CCN1C 86653592 573539761 /nfs/dbraw/zinc/53/97/61/573539761.db2.gz RVKLVLFYNKLRFK-QMMMGPOBSA-N 2 1 184.287 -0.229 10 0 ABAEMP CN(C)C(=[NH2+])[C@@H]1C[N@@H+](C)CCN1C 86653592 573539767 /nfs/dbraw/zinc/53/97/67/573539767.db2.gz RVKLVLFYNKLRFK-QMMMGPOBSA-N 2 1 184.287 -0.229 10 0 ABAEMP C[N@H+]1CCC[C@@H](CCNC(=O)C[NH3+])C1 258767462 573539897 /nfs/dbraw/zinc/53/98/97/573539897.db2.gz KROOSPWSCCLIAT-VIFPVBQESA-N 2 1 199.298 -0.207 10 0 ABAEMP CNC(=[NH2+])[C@@H]1C[N@H+](C)CCN1C 86653578 573540177 /nfs/dbraw/zinc/54/01/77/573540177.db2.gz POUPSKAIHVJCCE-ZETCQYMHSA-N 2 1 170.260 -0.571 10 0 ABAEMP CNC(=[NH2+])[C@@H]1C[N@@H+](C)CCN1C 86653578 573540183 /nfs/dbraw/zinc/54/01/83/573540183.db2.gz POUPSKAIHVJCCE-ZETCQYMHSA-N 2 1 170.260 -0.571 10 0 ABAEMP COC(=O)[C@@H]1CC[N@H+]2CCC[C@@H]2[C@H]1N 257824103 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75543875 573608042 /nfs/dbraw/zinc/60/80/42/573608042.db2.gz OJNNWTWBVOPNDQ-YUMQZZPRSA-N 2 1 158.245 -0.352 10 0 ABAEMP C[NH2+]CCCN1CC[NH2+][C@H](C)C1=O 258068865 573608353 /nfs/dbraw/zinc/60/83/53/573608353.db2.gz JGMCEDCOYYCKHZ-MRVPVSSYSA-N 2 1 185.271 -0.584 10 0 ABAEMP C[NH2+][C@H](c1ccc[nH]1)[C@@H](O)C[NH3+] 259127540 573608989 /nfs/dbraw/zinc/60/89/89/573608989.db2.gz BNUOWCHYRAPBKR-JGVFFNPUSA-N 2 1 169.228 -0.405 10 0 ABAEMP C[N@H+]1CC[C@@](C)(O)[C@@H](C[NH3+])C1 75543877 573609614 /nfs/dbraw/zinc/60/96/14/573609614.db2.gz OJNNWTWBVOPNDQ-JGVFFNPUSA-N 2 1 158.245 -0.352 10 0 ABAEMP Cn1cc[nH+]c1C[C@@](C)(O)C[NH3+] 86755252 573609487 /nfs/dbraw/zinc/60/94/87/573609487.db2.gz YUSAGEKNOMCYMY-MRVPVSSYSA-N 2 1 169.228 -0.328 10 0 ABAEMP [NH3+][C@H]1CC(CO)C[C@@H]1[NH3+] 142724408 573609568 /nfs/dbraw/zinc/60/95/68/573609568.db2.gz ACKKWTYOQVRXCM-WDSKDSINSA-N 2 1 130.191 -0.957 10 0 ABAEMP C[NH2+][C@@H](c1ccc[nH]1)[C@@H](O)C[NH3+] 259127545 573612300 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/nfs/dbraw/zinc/82/41/37/573824137.db2.gz RNLLYTDSIANZOV-ZETCQYMHSA-N 2 1 173.260 -0.612 10 0 ABAEMP CC[N@@H+](CC[NH3+])C[C@H](C)C(N)=O 41056034 573824143 /nfs/dbraw/zinc/82/41/43/573824143.db2.gz RNLLYTDSIANZOV-ZETCQYMHSA-N 2 1 173.260 -0.612 10 0 ABAEMP CC[N@H+](CC[NH3+])C[C@@H](C)C(N)=O 41056032 573828447 /nfs/dbraw/zinc/82/84/47/573828447.db2.gz RNLLYTDSIANZOV-SSDOTTSWSA-N 2 1 173.260 -0.612 10 0 ABAEMP CC[N@@H+](CC[NH3+])C[C@@H](C)C(N)=O 41056032 573828450 /nfs/dbraw/zinc/82/84/50/573828450.db2.gz RNLLYTDSIANZOV-SSDOTTSWSA-N 2 1 173.260 -0.612 10 0 ABAEMP CCC1=[NH+][C@@H]2C[NH2+]C[C@@H]2N1 257885102 573828789 /nfs/dbraw/zinc/82/87/89/573828789.db2.gz FZLCYHOOGBTLLT-OLQVQODUSA-N 2 1 139.202 -0.262 10 0 ABAEMP [NH3+][C@@H](CO)C[NH2+]C1CCC1 259206682 573832932 /nfs/dbraw/zinc/83/29/32/573832932.db2.gz XAWQZHPJTCRIEJ-ZCFIWIBFSA-N 2 1 144.218 -0.552 10 0 ABAEMP C[NH2+]C[C@H](N)[C@H]1CC[N@@H+](C)C1 258153605 573834094 /nfs/dbraw/zinc/83/40/94/573834094.db2.gz NDCKVBVSCIBXDV-YUMQZZPRSA-N 2 1 157.261 -0.515 10 0 ABAEMP C[N@H+]1CC[C@H]([C@@H]([NH3+])[C@H]2COCCN2)C1 259207012 573836053 /nfs/dbraw/zinc/83/60/53/573836053.db2.gz DRIGAIYJFNSILM-IVZWLZJFSA-N 2 1 199.298 -0.746 10 0 ABAEMP C[N@@H+]1CC[C@H]([C@@H](N)[C@H]2COCC[NH2+]2)C1 259207012 573836057 /nfs/dbraw/zinc/83/60/57/573836057.db2.gz DRIGAIYJFNSILM-IVZWLZJFSA-N 2 1 199.298 -0.746 10 0 ABAEMP C[N@H+]1CC[C@H]([C@H]([NH3+])[C@H]2CC[NH2+]C2)C1 259207336 573836162 /nfs/dbraw/zinc/83/61/62/573836162.db2.gz GIFOWFXBRKXXKG-LPEHRKFASA-N 2 1 183.299 -0.125 10 0 ABAEMP C[N@@H+]1CC[C@H]([C@H](N)[C@H]2CC[NH2+]C2)C1 259207336 573836165 /nfs/dbraw/zinc/83/61/65/573836165.db2.gz GIFOWFXBRKXXKG-LPEHRKFASA-N 2 1 183.299 -0.125 10 0 ABAEMP C[N@H+]1CC[C@H]([C@H](N)[C@H]2CC[NH2+]C2)C1 259207336 573836171 /nfs/dbraw/zinc/83/61/71/573836171.db2.gz GIFOWFXBRKXXKG-LPEHRKFASA-N 2 1 183.299 -0.125 10 0 ABAEMP C[N@H+]1CC[C@H]([C@@H]([NH3+])[C@@H]2CC[NH2+]C2)C1 259207342 573836300 /nfs/dbraw/zinc/83/63/00/573836300.db2.gz GIFOWFXBRKXXKG-UTLUCORTSA-N 2 1 183.299 -0.125 10 0 ABAEMP C[N@@H+]1CC[C@H]([C@@H](N)[C@@H]2CC[NH2+]C2)C1 259207342 573836305 /nfs/dbraw/zinc/83/63/05/573836305.db2.gz GIFOWFXBRKXXKG-UTLUCORTSA-N 2 1 183.299 -0.125 10 0 ABAEMP C[N@H+]1CC[C@H]([C@@H](N)[C@@H]2CC[NH2+]C2)C1 259207342 573836309 /nfs/dbraw/zinc/83/63/09/573836309.db2.gz GIFOWFXBRKXXKG-UTLUCORTSA-N 2 1 183.299 -0.125 10 0 ABAEMP C[N@H+]1CC[C@H]([C@@H]([NH3+])[C@@H]2COCCN2)C1 259207017 573836750 /nfs/dbraw/zinc/83/67/50/573836750.db2.gz DRIGAIYJFNSILM-LPEHRKFASA-N 2 1 199.298 -0.746 10 0 ABAEMP C[N@@H+]1CC[C@H]([C@@H](N)[C@@H]2COCC[NH2+]2)C1 259207017 573836755 /nfs/dbraw/zinc/83/67/55/573836755.db2.gz DRIGAIYJFNSILM-LPEHRKFASA-N 2 1 199.298 -0.746 10 0 ABAEMP C[NH2+]C[C@@H](N)[C@H]1CC[N@@H+](C)C1 258153602 573837095 /nfs/dbraw/zinc/83/70/95/573837095.db2.gz NDCKVBVSCIBXDV-JGVFFNPUSA-N 2 1 157.261 -0.515 10 0 ABAEMP CC(C)[NH2+][C@H]1CC[N@@H+](C)C[C@@H]1C(N)=O 215429986 573839841 /nfs/dbraw/zinc/83/98/41/573839841.db2.gz OSMJEYFRMAAANT-IUCAKERBSA-N 2 1 199.298 -0.210 10 0 ABAEMP CC[NH2+][C@@H]1CC[N@@H+](C)CC[C@@H]1C(N)=O 215428966 573839505 /nfs/dbraw/zinc/83/95/05/573839505.db2.gz RITAAUPZRQNJMU-DTWKUNHWSA-N 2 1 199.298 -0.208 10 0 ABAEMP NC(=O)[C@@H]1CC[NH2+]C[C@H]1[NH+]1CCCC1 215432376 573839728 /nfs/dbraw/zinc/83/97/28/573839728.db2.gz BDKAYBQNJCFVBN-RKDXNWHRSA-N 2 1 197.282 -0.454 10 0 ABAEMP CC(C)[NH2+][C@H]1CC[N@H+](C)C[C@@H]1C(N)=O 215429986 573839837 /nfs/dbraw/zinc/83/98/37/573839837.db2.gz OSMJEYFRMAAANT-IUCAKERBSA-N 2 1 199.298 -0.210 10 0 ABAEMP CC[C@@H](C[NH3+])[NH+]1CCC(C(N)=O)CC1 43539282 573840697 /nfs/dbraw/zinc/84/06/97/573840697.db2.gz NZKGNAMLJSGJES-VIFPVBQESA-N 2 1 199.298 -0.079 10 0 ABAEMP NC(=O)[C@H]1CC[NH2+]C[C@@H]1[NH+]1CCCC1 215432326 573841226 /nfs/dbraw/zinc/84/12/26/573841226.db2.gz BDKAYBQNJCFVBN-IUCAKERBSA-N 2 1 197.282 -0.454 10 0 ABAEMP NC(=O)[C@H]1CC[NH2+]C[C@H]1[NH+]1CCCC1 215432276 573842693 /nfs/dbraw/zinc/84/26/93/573842693.db2.gz BDKAYBQNJCFVBN-DTWKUNHWSA-N 2 1 197.282 -0.454 10 0 ABAEMP NC(=O)[C@@H]1CC[NH2+]C[C@@H]1[NH+]1CCCC1 215432420 573842718 /nfs/dbraw/zinc/84/27/18/573842718.db2.gz BDKAYBQNJCFVBN-BDAKNGLRSA-N 2 1 197.282 -0.454 10 0 ABAEMP CC[NH2+][C@H]1CC[N@@H+](C)CC[C@@H]1C(N)=O 215429010 573843111 /nfs/dbraw/zinc/84/31/11/573843111.db2.gz RITAAUPZRQNJMU-IUCAKERBSA-N 2 1 199.298 -0.208 10 0 ABAEMP C[NH2+][C@H]1CC[N@@H+](C2CC2)C[C@@H]1C(N)=O 215427775 573843234 /nfs/dbraw/zinc/84/32/34/573843234.db2.gz XNNZAVZAIRNALP-IUCAKERBSA-N 2 1 197.282 -0.456 10 0 ABAEMP C[NH2+][C@H]1CC[N@H+](C2CC2)C[C@@H]1C(N)=O 215427775 573843239 /nfs/dbraw/zinc/84/32/39/573843239.db2.gz XNNZAVZAIRNALP-IUCAKERBSA-N 2 1 197.282 -0.456 10 0 ABAEMP CC(C)[NH2+][C@@H]1CC[N@H+](C)C[C@@H]1C(N)=O 215429943 573843342 /nfs/dbraw/zinc/84/33/42/573843342.db2.gz OSMJEYFRMAAANT-DTWKUNHWSA-N 2 1 199.298 -0.210 10 0 ABAEMP CC(C)[NH2+][C@@H]1CC[N@@H+](C)C[C@@H]1C(N)=O 215429943 573843346 /nfs/dbraw/zinc/84/33/46/573843346.db2.gz OSMJEYFRMAAANT-DTWKUNHWSA-N 2 1 199.298 -0.210 10 0 ABAEMP CN(CC[C@@H]1CC[N@@H+](C)C1)CNN 258969169 573843460 /nfs/dbraw/zinc/84/34/60/573843460.db2.gz BJLRFJPQTMDXEA-VIFPVBQESA-N 2 1 186.303 -0.319 10 0 ABAEMP C[NH2+][C@@H]1CC[N@@H+](C2CC2)C[C@@H]1C(N)=O 215427732 573843544 /nfs/dbraw/zinc/84/35/44/573843544.db2.gz XNNZAVZAIRNALP-DTWKUNHWSA-N 2 1 197.282 -0.456 10 0 ABAEMP C[NH2+][C@@H]1CC[N@H+](C2CC2)C[C@@H]1C(N)=O 215427732 573843550 /nfs/dbraw/zinc/84/35/50/573843550.db2.gz XNNZAVZAIRNALP-DTWKUNHWSA-N 2 1 197.282 -0.456 10 0 ABAEMP C[NH2+][C@@H]1CC[N@H+](C(C)C)C[C@H]1C(N)=O 215429554 573843744 /nfs/dbraw/zinc/84/37/44/573843744.db2.gz YLMAQKIZSGOUJU-RKDXNWHRSA-N 2 1 199.298 -0.210 10 0 ABAEMP C[N@@H+]1CC[C@H]([NH2+]C2CC2)[C@H](C(N)=O)C1 215427834 573843911 /nfs/dbraw/zinc/84/39/11/573843911.db2.gz YUGYGFINJBLKOF-BDAKNGLRSA-N 2 1 197.282 -0.456 10 0 ABAEMP C[N@H+]1CC[C@H]([NH2+]C2CC2)[C@H](C(N)=O)C1 215427834 573843916 /nfs/dbraw/zinc/84/39/16/573843916.db2.gz YUGYGFINJBLKOF-BDAKNGLRSA-N 2 1 197.282 -0.456 10 0 ABAEMP 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MFQDQYDQLKIPLH-UHFFFAOYSA-N 2 1 187.287 -0.207 10 0 ABAEMP C[N@H+]1CCC[C@@H](NC(=O)C2C[NH2+]C2)C1 84410850 573870634 /nfs/dbraw/zinc/87/06/34/573870634.db2.gz MVVCBFCSJNULKD-SECBINFHSA-N 2 1 197.282 -0.584 10 0 ABAEMP C[N@@H+](CC(=O)NCC[NH3+])C1CCCC1 40605570 573872025 /nfs/dbraw/zinc/87/20/25/573872025.db2.gz CEDMOBBVTHPPRC-UHFFFAOYSA-N 2 1 199.298 -0.064 10 0 ABAEMP CC[C@H](C)[N@@H+](C)CC(=O)NCC[NH3+] 40605577 573873117 /nfs/dbraw/zinc/87/31/17/573873117.db2.gz SSZGYHGEIBDVAR-QMMMGPOBSA-N 2 1 187.287 -0.208 10 0 ABAEMP CC[C@H]([NH3+])CC(=O)N[C@H]1CC[N@@H+](C)C1 127387281 573873381 /nfs/dbraw/zinc/87/33/81/573873381.db2.gz WBQMBRNRQFMRSB-IUCAKERBSA-N 2 1 199.298 -0.066 10 0 ABAEMP C[N@H+]1CCC[C@H](NC(=O)C2C[NH2+]C2)C1 84410847 573873749 /nfs/dbraw/zinc/87/37/49/573873749.db2.gz MVVCBFCSJNULKD-VIFPVBQESA-N 2 1 197.282 -0.584 10 0 ABAEMP CCC[N@@H+](CC(=O)NCC[NH3+])C1CC1 40605573 573873402 /nfs/dbraw/zinc/87/34/02/573873402.db2.gz PYMGPQQAKRSGCM-UHFFFAOYSA-N 2 1 199.298 -0.064 10 0 ABAEMP C[N@H+]1C[C@@H]2C[C@]2(C[NH3+])C1 76571445 573873553 /nfs/dbraw/zinc/87/35/53/573873553.db2.gz ZQVJNJLPITZPSF-BQBZGAKWSA-N 2 1 126.203 -0.103 10 0 ABAEMP CC(C)C[N@@H+](C)CC(=O)NCC[NH3+] 40605575 573873717 /nfs/dbraw/zinc/87/37/17/573873717.db2.gz UQJUOMGCSRHJSH-UHFFFAOYSA-N 2 1 187.287 -0.351 10 0 ABAEMP C[N@H+]1CC[C@H](NC2C[NH2+]C2)C1 84418557 573877073 /nfs/dbraw/zinc/87/70/73/573877073.db2.gz UWELRLRPZKVGDA-ZETCQYMHSA-N 2 1 155.245 -0.748 10 0 ABAEMP C[N@H+]1CCC[C@H](CNC2C[NH2+]C2)C1 84418617 573877149 /nfs/dbraw/zinc/87/71/49/573877149.db2.gz RBIALYFLRPQDER-SECBINFHSA-N 2 1 183.299 -0.110 10 0 ABAEMP [NH3+]C1CCC(NC2C[NH2+]C2)CC1 84418684 573877002 /nfs/dbraw/zinc/87/70/02/573877002.db2.gz PPVXTWXKGZUICA-UHFFFAOYSA-N 2 1 169.272 -0.182 10 0 ABAEMP C1[NH2+]CC1N[C@@H]1CC[N@H+](C2CC2)C1 84418627 573879081 /nfs/dbraw/zinc/87/90/81/573879081.db2.gz FWJCPGBXORASBU-MRVPVSSYSA-N 2 1 181.283 -0.216 10 0 ABAEMP C[N@H+]1CC[C@H](CNC2C[NH2+]C2)C1 84418266 573878758 /nfs/dbraw/zinc/87/87/58/573878758.db2.gz XNKSSZDGOIUKNL-MRVPVSSYSA-N 2 1 169.272 -0.501 10 0 ABAEMP C1[NH2+]CC1N[C@H]1CC[N@H+](C2CC2)C1 84418626 573880139 /nfs/dbraw/zinc/88/01/39/573880139.db2.gz FWJCPGBXORASBU-QMMMGPOBSA-N 2 1 181.283 -0.216 10 0 ABAEMP C[C@H]([NH3+])C[C@@H]1C[N@@H+](C)CCN1C 125364416 573880158 /nfs/dbraw/zinc/88/01/58/573880158.db2.gz WDWWLBUFPWFIGT-DTWKUNHWSA-N 2 1 171.288 -0.031 10 0 ABAEMP C[N@H+]1CCC[C@@H](CNC2=[NH+]CCN2)C1 122987260 573881952 /nfs/dbraw/zinc/88/19/52/573881952.db2.gz DLNZNOVRTUTFBN-VIFPVBQESA-N 2 1 196.298 -0.123 10 0 ABAEMP C[C@@H]([NH3+])C[C@@H]1C[N@@H+](C)CCN1C 125380288 573884754 /nfs/dbraw/zinc/88/47/54/573884754.db2.gz WDWWLBUFPWFIGT-RKDXNWHRSA-N 2 1 171.288 -0.031 10 0 ABAEMP C[N@H+]1CC[C@H](C(=O)CC2=[NH+]CCN2)C1 259219852 573887299 /nfs/dbraw/zinc/88/72/99/573887299.db2.gz OFIZQPPBFYNINJ-QMMMGPOBSA-N 2 1 195.266 -0.101 10 0 ABAEMP C[NH2+][C@H](c1cccnc1)[C@H](O)C[NH3+] 259577265 573887624 /nfs/dbraw/zinc/88/76/24/573887624.db2.gz 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171.288 -0.127 10 0 ABAEMP CN[C@H]([C@@H](C)[NH3+])[C@@H]1CC[N@@H+](C)C1 259221243 573891896 /nfs/dbraw/zinc/89/18/96/573891896.db2.gz FEMBMQAXMHNOOA-IWSPIJDZSA-N 3 1 171.288 -0.127 10 0 ABAEMP N=C1CCN2CCC(=[NH2+])NC2=[NH+]1 238561801 573892000 /nfs/dbraw/zinc/89/20/00/573892000.db2.gz RPPZYAOGYWYKBU-UHFFFAOYSA-N 2 1 165.200 -0.004 10 0 ABAEMP CN[C@H]([C@H](C)[NH3+])[C@@H]1CC[N@@H+](C)C1 259221234 573892027 /nfs/dbraw/zinc/89/20/27/573892027.db2.gz FEMBMQAXMHNOOA-DJLDLDEBSA-N 3 1 171.288 -0.127 10 0 ABAEMP CN[C@@H]([C@H]1CC[N@@H+](C)C1)[C@@H](C)[NH3+] 259221240 573892625 /nfs/dbraw/zinc/89/26/25/573892625.db2.gz FEMBMQAXMHNOOA-HRDYMLBCSA-N 3 1 171.288 -0.127 10 0 ABAEMP CC(C)CC[NH2+]C[C@H]([NH3+])CO 258989289 573894397 /nfs/dbraw/zinc/89/43/97/573894397.db2.gz PERVIHXLNGCGMS-QMMMGPOBSA-N 2 1 160.261 -0.058 10 0 ABAEMP C[N@H+]1CCC[C@H](C[NH2+]CO)C1 258988715 573897346 /nfs/dbraw/zinc/89/73/46/573897346.db2.gz XFTBRIOIMSMNSF-MRVPVSSYSA-N 2 1 158.245 -0.132 10 0 ABAEMP C[C@H](NCC[NH+]1CCC1)C1C[NH2+]C1 686251107 573896911 /nfs/dbraw/zinc/89/69/11/573896911.db2.gz DQEXVWGTZQUVFF-VIFPVBQESA-N 2 1 183.299 -0.110 10 0 ABAEMP [NH3+][C@@H]1CC[C@@H]2[C@H](O)CC[N@H+]2C1 80479790 573896922 /nfs/dbraw/zinc/89/69/22/573896922.db2.gz FUEOWQNIWDQPQO-BWZBUEFSSA-N 2 1 156.229 -0.457 10 0 ABAEMP C[N@H+]1CCC[C@@H](C[NH2+]CO)C1 258988716 573897322 /nfs/dbraw/zinc/89/73/22/573897322.db2.gz XFTBRIOIMSMNSF-QMMMGPOBSA-N 2 1 158.245 -0.132 10 0 ABAEMP [NH3+][C@@H]1CC[C@@H]2[C@@H](O)CC[N@H+]2C1 80479795 573897431 /nfs/dbraw/zinc/89/74/31/573897431.db2.gz FUEOWQNIWDQPQO-PRJMDXOYSA-N 2 1 156.229 -0.457 10 0 ABAEMP C[C@@H](NCC[NH+]1CCC1)C1C[NH2+]C1 686251105 573897533 /nfs/dbraw/zinc/89/75/33/573897533.db2.gz DQEXVWGTZQUVFF-SECBINFHSA-N 2 1 183.299 -0.110 10 0 ABAEMP CCO[C@@H]1C[C@H]([NH2+]CCN)[C@@H]1OC 131560077 573903853 /nfs/dbraw/zinc/90/38/53/573903853.db2.gz JTRHVRAJOLPTOP-YIZRAAEISA-N 2 1 188.271 -0.273 10 0 ABAEMP C[NH2+]CN[C@@H]1CC[N@@H+](C)C1 258998445 573904012 /nfs/dbraw/zinc/90/40/12/573904012.db2.gz ZXZGTWLMLIKLSH-SSDOTTSWSA-N 2 1 143.234 -0.543 10 0 ABAEMP COC[C@H](O)C[N@H+](C)[C@H](C)[C@@H](C)[NH3+] 393569526 573905454 /nfs/dbraw/zinc/90/54/54/573905454.db2.gz TUTZRAWUAYRWCH-IWSPIJDZSA-N 2 1 190.287 -0.339 10 0 ABAEMP COC[C@H](O)C[N@@H+](C)[C@H](C)[C@@H](C)[NH3+] 393569526 573905457 /nfs/dbraw/zinc/90/54/57/573905457.db2.gz TUTZRAWUAYRWCH-IWSPIJDZSA-N 2 1 190.287 -0.339 10 0 ABAEMP CC(C)[N@@H+](C)C[C@@H](O)COCC[NH3+] 393569722 573905698 /nfs/dbraw/zinc/90/56/98/573905698.db2.gz UUNXOFREVIQYBJ-SECBINFHSA-N 2 1 190.287 -0.337 10 0 ABAEMP C[N@H+]1CC[C@H](CC[NH2+]CO)C1 259002197 573912573 /nfs/dbraw/zinc/91/25/73/573912573.db2.gz ZBFMZKQXYXHXQI-QMMMGPOBSA-N 2 1 158.245 -0.132 10 0 ABAEMP C[C@H]([NH2+]C[C@@H]1CCC[N@H+](C)C1)C(N)=O 44536866 573915904 /nfs/dbraw/zinc/91/59/04/573915904.db2.gz QOGWHAPWYVMICA-IUCAKERBSA-N 2 1 199.298 -0.208 10 0 ABAEMP C[C@H]([NH2+]C[C@@H]1CCC[N@@H+](C)C1)C(N)=O 44536866 573915907 /nfs/dbraw/zinc/91/59/07/573915907.db2.gz QOGWHAPWYVMICA-IUCAKERBSA-N 2 1 199.298 -0.208 10 0 ABAEMP CNC(=O)[C@H]([NH3+])C[C@H]1CC[N@@H+](C)C1 259008226 573917427 /nfs/dbraw/zinc/91/74/27/573917427.db2.gz HKQFJIPEOBZFHP-HTQZYQBOSA-N 2 1 185.271 -0.599 10 0 ABAEMP C=COCC[NH2+]CC[NH3+] 80835894 573918010 /nfs/dbraw/zinc/91/80/10/573918010.db2.gz GINZDUMJGFWWTA-UHFFFAOYSA-N 2 1 130.191 -0.305 10 0 ABAEMP CCC[NH2+]CC(=O)N[C@@H]1CC[N@@H+](C)C1 44651520 573919841 /nfs/dbraw/zinc/91/98/41/573919841.db2.gz GRLMVMZXHRBIRL-SECBINFHSA-N 2 1 199.298 -0.194 10 0 ABAEMP CNC(=O)[C@H]([NH3+])C[C@@H]1CC[N@@H+](C)C1 259008228 573919982 /nfs/dbraw/zinc/91/99/82/573919982.db2.gz HKQFJIPEOBZFHP-JGVFFNPUSA-N 2 1 185.271 -0.599 10 0 ABAEMP CC[NH2+]CC(=O)N[C@@H]1CCC[N@@H+](C)C1 44651191 573921265 /nfs/dbraw/zinc/92/12/65/573921265.db2.gz IGVHAPAMUBUITK-SECBINFHSA-N 2 1 199.298 -0.194 10 0 ABAEMP COC(=O)[C@H]1C[C@@H](C[NH3+])CC[N@@H+]1C 215469287 573921600 /nfs/dbraw/zinc/92/16/00/573921600.db2.gz RYTFRIAVQOFDNR-JGVFFNPUSA-N 2 1 186.255 -0.172 10 0 ABAEMP COC(=O)[C@H]1C[C@@H](C[NH3+])CC[N@H+]1C 215469287 573921604 /nfs/dbraw/zinc/92/16/04/573921604.db2.gz RYTFRIAVQOFDNR-JGVFFNPUSA-N 2 1 186.255 -0.172 10 0 ABAEMP C[C@@H]1[NH2+]CCN(C[C@@H]2CCC[NH2+]2)C1=O 258181455 573921760 /nfs/dbraw/zinc/92/17/60/573921760.db2.gz OUUSJOYHVUFLEK-IUCAKERBSA-N 2 1 197.282 -0.441 10 0 ABAEMP C[C@@H]1[NH2+]CCN(C[C@H]2CCC[NH2+]2)C1=O 258181453 573923112 /nfs/dbraw/zinc/92/31/12/573923112.db2.gz OUUSJOYHVUFLEK-DTWKUNHWSA-N 2 1 197.282 -0.441 10 0 ABAEMP COC(=O)[C@@]1(C[NH3+])CCC[N@@H+](C)C1 215471835 573923277 /nfs/dbraw/zinc/92/32/77/573923277.db2.gz JAVCEWIXRUIJAT-SECBINFHSA-N 2 1 186.255 -0.170 10 0 ABAEMP COC(=O)C[C@@H]([NH3+])[C@@H]1CC[N@@H+](C)C1 215471717 573924848 /nfs/dbraw/zinc/92/48/48/573924848.db2.gz QJWHMXGSKNZMLI-HTQZYQBOSA-N 2 1 186.255 -0.172 10 0 ABAEMP COC(=O)[C@H]1C[C@H](C[NH3+])CC[N@@H+]1C 215469332 573924936 /nfs/dbraw/zinc/92/49/36/573924936.db2.gz RYTFRIAVQOFDNR-HTQZYQBOSA-N 2 1 186.255 -0.172 10 0 ABAEMP COC(=O)[C@H]1C[C@H](C[NH3+])CC[N@H+]1C 215469332 573924940 /nfs/dbraw/zinc/92/49/40/573924940.db2.gz RYTFRIAVQOFDNR-HTQZYQBOSA-N 2 1 186.255 -0.172 10 0 ABAEMP C[C@H]1[NH2+]CCN(C[C@@H]2CCC[NH2+]2)C1=O 258181451 573925240 /nfs/dbraw/zinc/92/52/40/573925240.db2.gz OUUSJOYHVUFLEK-BDAKNGLRSA-N 2 1 197.282 -0.441 10 0 ABAEMP CC[C@H](C[NH3+])C(=O)N1CC[NH+](C)CC1 44795615 573926338 /nfs/dbraw/zinc/92/63/38/573926338.db2.gz LFXWSPRJBLHJLQ-SECBINFHSA-N 2 1 199.298 -0.255 10 0 ABAEMP COC[C@@]([NH3+])(C[NH3+])C(C)C 87482418 573925418 /nfs/dbraw/zinc/92/54/18/573925418.db2.gz HNIQFDGCGTTZMJ-ZETCQYMHSA-N 2 1 146.234 -0.055 10 0 ABAEMP COC(=O)[C@]1(C[NH3+])CCC[N@@H+](C)C1 215471783 573925517 /nfs/dbraw/zinc/92/55/17/573925517.db2.gz JAVCEWIXRUIJAT-VIFPVBQESA-N 2 1 186.255 -0.170 10 0 ABAEMP CN[C@H](C[NH3+])[C@@H]1CCC[N@@H+](C)C1 259011801 573925617 /nfs/dbraw/zinc/92/56/17/573925617.db2.gz HRRHDHQDZNOYEC-RKDXNWHRSA-N 2 1 171.288 -0.125 10 0 ABAEMP C[C@H]([NH2+]CCC[NH+]1CCCC1)C(N)=O 42213901 573925678 /nfs/dbraw/zinc/92/56/78/573925678.db2.gz VUZAYHISMQJSRK-VIFPVBQESA-N 2 1 199.298 -0.064 10 0 ABAEMP COC[C@]([NH3+])(C[NH3+])C(C)C 87482416 573925792 /nfs/dbraw/zinc/92/57/92/573925792.db2.gz HNIQFDGCGTTZMJ-SSDOTTSWSA-N 2 1 146.234 -0.055 10 0 ABAEMP CN[C@@H](C[NH3+])[C@H]1CCC[N@@H+](C)C1 259011797 573926225 /nfs/dbraw/zinc/92/62/25/573926225.db2.gz HRRHDHQDZNOYEC-IUCAKERBSA-N 2 1 171.288 -0.125 10 0 ABAEMP CN[C@H](C[NH3+])[C@H]1CCC[N@@H+](C)C1 259011791 573927192 /nfs/dbraw/zinc/92/71/92/573927192.db2.gz HRRHDHQDZNOYEC-DTWKUNHWSA-N 2 1 171.288 -0.125 10 0 ABAEMP C[N@H+]1CC[C@@H]1CNC(=O)[C@H]1C[C@@H]1C[NH3+] 715213133 573927343 /nfs/dbraw/zinc/92/73/43/573927343.db2.gz ZSHQBFOCMPUOOM-HLTSFMKQSA-N 2 1 197.282 -0.599 10 0 ABAEMP COC[C@]([NH3+])(C[NH3+])C1CC1 87482424 573927450 /nfs/dbraw/zinc/92/74/50/573927450.db2.gz WYPJIYLNRLCCIN-SSDOTTSWSA-N 2 1 144.218 -0.301 10 0 ABAEMP CC[C@@H](C[NH3+])C(=O)N1CC[NH+](C)CC1 44795612 573927786 /nfs/dbraw/zinc/92/77/86/573927786.db2.gz LFXWSPRJBLHJLQ-VIFPVBQESA-N 2 1 199.298 -0.255 10 0 ABAEMP [NH3+][C@@H](CO)[C@H]([NH3+])C1CCC1 259240962 573928243 /nfs/dbraw/zinc/92/82/43/573928243.db2.gz FZALCAARSMSIBO-NKWVEPMBSA-N 2 1 144.218 -0.567 10 0 ABAEMP CN1CC[N@H+](C)C[C@H]1C(N)=[NH2+] 84928365 573928527 /nfs/dbraw/zinc/92/85/27/573928527.db2.gz WQKOIECENUNIKL-LURJTMIESA-N 2 1 156.233 -0.832 10 0 ABAEMP CN1CC[N@@H+](C)C[C@H]1C(N)=[NH2+] 84928365 573928533 /nfs/dbraw/zinc/92/85/33/573928533.db2.gz WQKOIECENUNIKL-LURJTMIESA-N 2 1 156.233 -0.832 10 0 ABAEMP CC[N@H+](CC(N)=O)[C@@H]1CC[NH2+]C[C@H]1C 299992692 573928755 /nfs/dbraw/zinc/92/87/55/573928755.db2.gz HNZVFTAUJIVOBP-RKDXNWHRSA-N 2 1 199.298 -0.208 10 0 ABAEMP CC[N@@H+](CC(N)=O)[C@@H]1CC[NH2+]C[C@H]1C 299992692 573928758 /nfs/dbraw/zinc/92/87/58/573928758.db2.gz HNZVFTAUJIVOBP-RKDXNWHRSA-N 2 1 199.298 -0.208 10 0 ABAEMP C[N@H+]1CC[C@@H]1CNC(=O)[C@H]1C[C@H]1C[NH3+] 715213138 573928765 /nfs/dbraw/zinc/92/87/65/573928765.db2.gz ZSHQBFOCMPUOOM-YIZRAAEISA-N 2 1 197.282 -0.599 10 0 ABAEMP [NH3+][C@@H](C1CCC1)[C@@H]([NH3+])CO 259240959 573928792 /nfs/dbraw/zinc/92/87/92/573928792.db2.gz FZALCAARSMSIBO-BQBZGAKWSA-N 2 1 144.218 -0.567 10 0 ABAEMP COC(=O)[C@H]([NH3+])C[C@H]1CC[NH2+]C1 215480348 573929267 /nfs/dbraw/zinc/92/92/67/573929267.db2.gz ZLJSNKDACNIXNQ-RNFRBKRXSA-N 2 1 172.228 -0.514 10 0 ABAEMP C[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1C[C@H]1C[NH3+] 715213126 573929501 /nfs/dbraw/zinc/92/95/01/573929501.db2.gz ZSHQBFOCMPUOOM-DJLDLDEBSA-N 2 1 197.282 -0.599 10 0 ABAEMP C[C@@H]([NH3+])CC[N@@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1 257907912 573929544 /nfs/dbraw/zinc/92/95/44/573929544.db2.gz IAQKRBUZWAONGL-IMSYWVGJSA-N 2 1 184.283 -0.106 10 0 ABAEMP NC(=O)CCCC[N@@H+]1CCC[NH2+]CC1 308470994 573930809 /nfs/dbraw/zinc/93/08/09/573930809.db2.gz JHGJWZBFPMCPAY-UHFFFAOYSA-N 2 1 199.298 -0.063 10 0 ABAEMP NC(=O)CCCC[N@H+]1CCC[NH2+]CC1 308470994 573930812 /nfs/dbraw/zinc/93/08/12/573930812.db2.gz JHGJWZBFPMCPAY-UHFFFAOYSA-N 2 1 199.298 -0.063 10 0 ABAEMP C[N@@H+](CCc1ccc[nH]1)C[C@H](O)C[NH3+] 259242905 573930876 /nfs/dbraw/zinc/93/08/76/573930876.db2.gz YLOPRALNBUVNGI-SNVBAGLBSA-N 2 1 197.282 -0.191 10 0 ABAEMP C[N@@H+](CCc1ccc[nH]1)C[C@@H](O)C[NH3+] 259242901 573931692 /nfs/dbraw/zinc/93/16/92/573931692.db2.gz YLOPRALNBUVNGI-JTQLQIEISA-N 2 1 197.282 -0.191 10 0 ABAEMP CC[C@@H](C[NH3+])C(=O)N[C@@H]1CC[N@@H+](C)C1 44805329 573934793 /nfs/dbraw/zinc/93/47/93/573934793.db2.gz CQDXBPWEIANAEA-DTWKUNHWSA-N 2 1 199.298 -0.208 10 0 ABAEMP [NH3+][C@H](CO)[C@H]([NH3+])C1CCOCC1 259244764 573935705 /nfs/dbraw/zinc/93/57/05/573935705.db2.gz GCNFEEQDMGYTGS-HTQZYQBOSA-N 2 1 174.244 -0.940 10 0 ABAEMP [NH3+]CC1C[NH+]([C@H]2CCOC2)C1 84987659 573935757 /nfs/dbraw/zinc/93/57/57/573935757.db2.gz GCNZNGHTMZVDTH-QMMMGPOBSA-N 2 1 156.229 -0.334 10 0 ABAEMP COC(=O)[C@H]([NH3+])C[C@@H]1CC[NH2+]C1 215480258 573935813 /nfs/dbraw/zinc/93/58/13/573935813.db2.gz ZLJSNKDACNIXNQ-NKWVEPMBSA-N 2 1 172.228 -0.514 10 0 ABAEMP [NH3+]CC1C[NH+]([C@@H]2CCOC2)C1 84987656 573935859 /nfs/dbraw/zinc/93/58/59/573935859.db2.gz GCNZNGHTMZVDTH-MRVPVSSYSA-N 2 1 156.229 -0.334 10 0 ABAEMP COC[C@@H](C)[NH+]1CC(C[NH3+])C1 84987948 573938136 /nfs/dbraw/zinc/93/81/36/573938136.db2.gz WBJJUDRFLYPPTC-SSDOTTSWSA-N 2 1 158.245 -0.088 10 0 ABAEMP C[N@H+]1CC[C@@H](N2C(=O)OC[C@H]2C[NH3+])C1 258184501 573938195 /nfs/dbraw/zinc/93/81/95/573938195.db2.gz OZAWLRDNJHKSEE-HTQZYQBOSA-N 2 1 199.254 -0.530 10 0 ABAEMP C[C@H]1[NH2+]CCN([C@H]2CCC[NH2+]C2)C1=O 258184716 573939394 /nfs/dbraw/zinc/93/93/94/573939394.db2.gz PAFBHMHZGKJEFX-BDAKNGLRSA-N 2 1 197.282 -0.441 10 0 ABAEMP C[C@H]1CC[N@@H+](C[C@@H](C)C(N)=O)[C@@H]1C[NH3+] 299913080 573939580 /nfs/dbraw/zinc/93/95/80/573939580.db2.gz QHBZJZNITNLTPF-DJLDLDEBSA-N 2 1 199.298 -0.223 10 0 ABAEMP C[C@H]1CC[N@H+](C[C@@H](C)C(N)=O)[C@@H]1C[NH3+] 299913080 573939583 /nfs/dbraw/zinc/93/95/83/573939583.db2.gz QHBZJZNITNLTPF-DJLDLDEBSA-N 2 1 199.298 -0.223 10 0 ABAEMP Nc1cc[nH+]cc1[C@H](O)C[NH3+] 84991454 573941885 /nfs/dbraw/zinc/94/18/85/573941885.db2.gz ZEHTZKDAGMCRLD-SSDOTTSWSA-N 2 1 153.185 -0.344 10 0 ABAEMP C[C@H]1[NH2+]CCN([C@@H]2CCC[NH2+]C2)C1=O 258184736 573941910 /nfs/dbraw/zinc/94/19/10/573941910.db2.gz PAFBHMHZGKJEFX-RKDXNWHRSA-N 2 1 197.282 -0.441 10 0 ABAEMP Nc1cc(C[C@@H](O)C[NH3+])cc[nH+]1 84991652 573944185 /nfs/dbraw/zinc/94/41/85/573944185.db2.gz OJKOBUWNDWMERJ-SSDOTTSWSA-N 2 1 167.212 -0.474 10 0 ABAEMP Nc1cc(C[C@H](O)C[NH3+])cc[nH+]1 84991650 573944205 /nfs/dbraw/zinc/94/42/05/573944205.db2.gz OJKOBUWNDWMERJ-ZETCQYMHSA-N 2 1 167.212 -0.474 10 0 ABAEMP Nc1cc[nH+]cc1[C@@H](O)C[NH3+] 84991457 573945214 /nfs/dbraw/zinc/94/52/14/573945214.db2.gz ZEHTZKDAGMCRLD-ZETCQYMHSA-N 2 1 153.185 -0.344 10 0 ABAEMP [NH3+]C[C@H]1C[C@@H]1C(=O)NCc1cnc[nH]1 715079700 573945221 /nfs/dbraw/zinc/94/52/21/573945221.db2.gz YWKOQZNXCSCTDD-SVRRBLITSA-N 2 1 194.238 -0.379 10 0 ABAEMP CC(C)[N@@H+](CC(N)=O)C[C@H](C)C[NH3+] 42428576 573949001 /nfs/dbraw/zinc/94/90/01/573949001.db2.gz SAYGYNYCNNTGLH-MRVPVSSYSA-N 2 1 187.287 -0.223 10 0 ABAEMP CC(C)[N@H+](CC(N)=O)C[C@H](C)C[NH3+] 42428576 573949007 /nfs/dbraw/zinc/94/90/07/573949007.db2.gz SAYGYNYCNNTGLH-MRVPVSSYSA-N 2 1 187.287 -0.223 10 0 ABAEMP CC(C)[N@@H+]1CC[C@@H](C[NH2+]CC(N)=O)C1 45135253 573949237 /nfs/dbraw/zinc/94/92/37/573949237.db2.gz WMLKCPKUMUPYJB-VIFPVBQESA-N 2 1 199.298 -0.208 10 0 ABAEMP CC(C)[N@H+]1CC[C@@H](C[NH2+]CC(N)=O)C1 45135253 573949243 /nfs/dbraw/zinc/94/92/43/573949243.db2.gz WMLKCPKUMUPYJB-VIFPVBQESA-N 2 1 199.298 -0.208 10 0 ABAEMP CNC(=O)[C@H]1CCC[N@@H+]1CCC[NH3+] 42391631 573949400 /nfs/dbraw/zinc/94/94/00/573949400.db2.gz JQTREAOUJYQZBD-MRVPVSSYSA-N 2 1 185.271 -0.454 10 0 ABAEMP CNC(=O)[C@H]1CCC[N@H+]1CCC[NH3+] 42391631 573949407 /nfs/dbraw/zinc/94/94/07/573949407.db2.gz JQTREAOUJYQZBD-MRVPVSSYSA-N 2 1 185.271 -0.454 10 0 ABAEMP CC(C)[N@@H+](CC(N)=O)C[C@@H](C)C[NH3+] 42428575 573949539 /nfs/dbraw/zinc/94/95/39/573949539.db2.gz SAYGYNYCNNTGLH-QMMMGPOBSA-N 2 1 187.287 -0.223 10 0 ABAEMP CC(C)[N@H+](CC(N)=O)C[C@@H](C)C[NH3+] 42428575 573949545 /nfs/dbraw/zinc/94/95/45/573949545.db2.gz SAYGYNYCNNTGLH-QMMMGPOBSA-N 2 1 187.287 -0.223 10 0 ABAEMP CC(C)[N@@H+](CCCC[NH3+])CC(N)=O 42428572 573949588 /nfs/dbraw/zinc/94/95/88/573949588.db2.gz YPINPXWRAYZREP-UHFFFAOYSA-N 2 1 187.287 -0.079 10 0 ABAEMP CNC(=O)[C@H]1CCC[N@H+]1C[C@@H](C)C[NH3+] 42391657 573950456 /nfs/dbraw/zinc/95/04/56/573950456.db2.gz FDUCECCJAJZMCR-DTWKUNHWSA-N 2 1 199.298 -0.208 10 0 ABAEMP C[NH+](C)CCn1nnc2c1CC[NH2+]C2 85004560 573949752 /nfs/dbraw/zinc/94/97/52/573949752.db2.gz BDURWGAIZBIYNL-UHFFFAOYSA-N 2 1 195.270 -0.515 10 0 ABAEMP C[C@H]([NH3+])CC[N@@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1 257907899 573949944 /nfs/dbraw/zinc/94/99/44/573949944.db2.gz IAQKRBUZWAONGL-AXTSPUMRSA-N 2 1 184.283 -0.106 10 0 ABAEMP C[NH2+]CCCN1CCC[N@@H+](C)CC1=O 258187803 573950214 /nfs/dbraw/zinc/95/02/14/573950214.db2.gz PBJYXZRVFOAKQM-UHFFFAOYSA-N 2 1 199.298 -0.240 10 0 ABAEMP CNC(=O)[C@H]1CCC[N@H+]1[C@@H](C)CC[NH3+] 42391873 573950579 /nfs/dbraw/zinc/95/05/79/573950579.db2.gz KIKJPZVDYCJDRA-DTWKUNHWSA-N 2 1 199.298 -0.066 10 0 ABAEMP CNC(=O)[C@H]1CCC[N@H+]1CCCC[NH3+] 42391639 573950643 /nfs/dbraw/zinc/95/06/43/573950643.db2.gz DTYUJRYXUMHVAJ-SECBINFHSA-N 2 1 199.298 -0.064 10 0 ABAEMP CC(C)[N@H+](CC(N)=O)[C@@H](C)CC[NH3+] 42428627 573950822 /nfs/dbraw/zinc/95/08/22/573950822.db2.gz KDBFXSGMCNACMD-QMMMGPOBSA-N 2 1 187.287 -0.081 10 0 ABAEMP CC(C)[N@@H+](CC(N)=O)[C@@H](C)CC[NH3+] 42428627 573950827 /nfs/dbraw/zinc/95/08/27/573950827.db2.gz KDBFXSGMCNACMD-QMMMGPOBSA-N 2 1 187.287 -0.081 10 0 ABAEMP CC[N@@H+](CC(N)=O)C[C@@H](C)C[NH3+] 42443639 573953108 /nfs/dbraw/zinc/95/31/08/573953108.db2.gz QUCZRMCXNKUPDT-ZETCQYMHSA-N 2 1 173.260 -0.612 10 0 ABAEMP CC[N@H+](CC(N)=O)C[C@@H](C)C[NH3+] 42443639 573953115 /nfs/dbraw/zinc/95/31/15/573953115.db2.gz QUCZRMCXNKUPDT-ZETCQYMHSA-N 2 1 173.260 -0.612 10 0 ABAEMP CC[N@H+](C[C@@H](C)C[NH3+])[C@@H](C)C(N)=O 42442815 573952605 /nfs/dbraw/zinc/95/26/05/573952605.db2.gz XYSLERDXRWRUNC-YUMQZZPRSA-N 2 1 187.287 -0.223 10 0 ABAEMP CC[N@@H+](C[C@@H](C)C[NH3+])[C@@H](C)C(N)=O 42442815 573952608 /nfs/dbraw/zinc/95/26/08/573952608.db2.gz XYSLERDXRWRUNC-YUMQZZPRSA-N 2 1 187.287 -0.223 10 0 ABAEMP CC(C)[N@@H+]1CC[C@H](C[NH2+]CC(N)=O)C1 45135252 573952708 /nfs/dbraw/zinc/95/27/08/573952708.db2.gz WMLKCPKUMUPYJB-SECBINFHSA-N 2 1 199.298 -0.208 10 0 ABAEMP CC(C)[N@H+]1CC[C@H](C[NH2+]CC(N)=O)C1 45135252 573952712 /nfs/dbraw/zinc/95/27/12/573952712.db2.gz WMLKCPKUMUPYJB-SECBINFHSA-N 2 1 199.298 -0.208 10 0 ABAEMP C[NH2+]CN1CCC[N@@H+](C)[C@@H](C)C1=O 258187902 573952868 /nfs/dbraw/zinc/95/28/68/573952868.db2.gz PCBPUAUKEJWJCC-QMMMGPOBSA-N 2 1 185.271 -0.284 10 0 ABAEMP CC[N@H+](C[C@H](C)C[NH3+])[C@@H](C)C(N)=O 42442817 573954094 /nfs/dbraw/zinc/95/40/94/573954094.db2.gz XYSLERDXRWRUNC-SFYZADRCSA-N 2 1 187.287 -0.223 10 0 ABAEMP CC[N@@H+](C[C@H](C)C[NH3+])[C@@H](C)C(N)=O 42442817 573954097 /nfs/dbraw/zinc/95/40/97/573954097.db2.gz XYSLERDXRWRUNC-SFYZADRCSA-N 2 1 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