smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCN1CCCC12C[NH2+]C2 757133425 582458965 /nfs/dbraw/zinc/45/89/65/582458965.db2.gz IFAOHTILVZKFRX-UHFFFAOYSA-N 1 3 183.299 -0.014 10 0 ABAEHO NC(=O)[C@H]1CCN1C[C@H]1CC[C@@H]([NH3+])C1 757145379 582464380 /nfs/dbraw/zinc/46/43/80/582464380.db2.gz LJANKXKAMRTBSZ-DJLDLDEBSA-N 1 3 197.282 -0.327 10 0 ABAEHO NC(=O)[C@@H]1CCN1C[C@@H]1CC[C@@H]([NH3+])C1 757145383 582464395 /nfs/dbraw/zinc/46/43/95/582464395.db2.gz LJANKXKAMRTBSZ-HLTSFMKQSA-N 1 3 197.282 -0.327 10 0 ABAEHO NC(=O)[C@@H]1CCN1C[C@H]1CC[C@H]([NH3+])C1 757145369 582464568 /nfs/dbraw/zinc/46/45/68/582464568.db2.gz LJANKXKAMRTBSZ-CIUDSAMLSA-N 1 3 197.282 -0.327 10 0 ABAEHO CN1CC[C@@]2(C1)NCCC1(C[NH2+]C1)O2 757149060 582466403 /nfs/dbraw/zinc/46/64/03/582466403.db2.gz PIAZJNCDOYNAOQ-SNVBAGLBSA-N 1 3 197.282 -0.630 10 0 ABAEHO C1COC[C@]2(C1)NCCC1(C[NH2+]C1)O2 757153597 582467506 /nfs/dbraw/zinc/46/75/06/582467506.db2.gz YANLUXWJBRFMJH-SNVBAGLBSA-N 1 3 198.266 -0.155 10 0 ABAEHO C1COC[C@@]2(C1)NCCC1(C[NH2+]C1)O2 757153595 582467779 /nfs/dbraw/zinc/46/77/79/582467779.db2.gz YANLUXWJBRFMJH-JTQLQIEISA-N 1 3 198.266 -0.155 10 0 ABAEHO C1Cc2n[nH]c(C3C[NH2+]C3)c2CN1 757168414 582470012 /nfs/dbraw/zinc/47/00/12/582470012.db2.gz DOHYCMCXDNBDJD-UHFFFAOYSA-N 1 3 178.239 -0.258 10 0 ABAEHO C1Cc2[nH]nc(C3C[NH2+]C3)c2CN1 757168414 582470013 /nfs/dbraw/zinc/47/00/13/582470013.db2.gz DOHYCMCXDNBDJD-UHFFFAOYSA-N 1 3 178.239 -0.258 10 0 ABAEHO [NH3+][C@@H]1C[C@H](O)[C@]12CCCNC2 757168776 582470196 /nfs/dbraw/zinc/47/01/96/582470196.db2.gz NFDKSRCPBGJLAZ-CSMHCCOUSA-N 1 3 156.229 -0.552 10 0 ABAEHO [NH3+][C@@H]1C[C@H](O)[C@@]12CCCNC2 757168778 582470240 /nfs/dbraw/zinc/47/02/40/582470240.db2.gz NFDKSRCPBGJLAZ-GJMOJQLCSA-N 1 3 156.229 -0.552 10 0 ABAEHO [NH3+][C@@H]1C[C@@H](O)[C@@]12CCCNC2 757168774 582470434 /nfs/dbraw/zinc/47/04/34/582470434.db2.gz NFDKSRCPBGJLAZ-BWZBUEFSSA-N 1 3 156.229 -0.552 10 0 ABAEHO [NH3+][C@@H]1C[C@@H](O)[C@]12CCCNC2 757168779 582470527 /nfs/dbraw/zinc/47/05/27/582470527.db2.gz NFDKSRCPBGJLAZ-PRJMDXOYSA-N 1 3 156.229 -0.552 10 0 ABAEHO CC[NH+](CC)CCC[C@H](N)C(N)=O 757174786 582471170 /nfs/dbraw/zinc/47/11/70/582471170.db2.gz DOQHNWSDRDXATI-QMMMGPOBSA-N 1 3 187.287 -0.079 10 0 ABAEHO Cn1nncc1[C@@H]1C[C@H](C[NH3+])CCN1 757207403 582472196 /nfs/dbraw/zinc/47/21/96/582472196.db2.gz ATNHDZVSUMYGGZ-SFYZADRCSA-N 1 3 195.270 -0.186 10 0 ABAEHO Cn1nncc1[C@H]1C[C@H](C[NH3+])CCN1 757207399 582472260 /nfs/dbraw/zinc/47/22/60/582472260.db2.gz ATNHDZVSUMYGGZ-HTQZYQBOSA-N 1 3 195.270 -0.186 10 0 ABAEHO Cn1nncc1[C@@H]1C[C@@H](C[NH3+])CCN1 757207404 582472450 /nfs/dbraw/zinc/47/24/50/582472450.db2.gz ATNHDZVSUMYGGZ-YUMQZZPRSA-N 1 3 195.270 -0.186 10 0 ABAEHO Cn1nncc1[C@H]1C[C@@H](C[NH3+])CCN1 757207402 582472530 /nfs/dbraw/zinc/47/25/30/582472530.db2.gz ATNHDZVSUMYGGZ-JGVFFNPUSA-N 1 3 195.270 -0.186 10 0 ABAEHO C[C@@](O)(CC[NH3+])C[C@@H]1COCCN1 395851470 582500481 /nfs/dbraw/zinc/50/04/81/582500481.db2.gz OSBYHDYWRMVZEI-RKDXNWHRSA-N 1 3 188.271 -0.535 10 0 ABAEHO C[C@](O)(CC[NH3+])C[C@@H]1COCCN1 395851465 582500626 /nfs/dbraw/zinc/50/06/26/582500626.db2.gz OSBYHDYWRMVZEI-BDAKNGLRSA-N 1 3 188.271 -0.535 10 0 ABAEHO C[C@@](O)(CC[NH3+])C[C@H]1COCCN1 395851467 582500688 /nfs/dbraw/zinc/50/06/88/582500688.db2.gz OSBYHDYWRMVZEI-DTWKUNHWSA-N 1 3 188.271 -0.535 10 0 ABAEHO C[C@](O)(CC[NH3+])C[C@H]1COCCN1 395851468 582500790 /nfs/dbraw/zinc/50/07/90/582500790.db2.gz OSBYHDYWRMVZEI-IUCAKERBSA-N 1 3 188.271 -0.535 10 0 ABAEHO C[C@@H]1CC[NH2+]C[C@@H]1NCCCON 902414796 582604882 /nfs/dbraw/zinc/60/48/82/582604882.db2.gz CNXQOFXXBKTCQI-BDAKNGLRSA-N 1 3 187.287 -0.146 10 0 ABAEHO NOCCCN[C@@H]1CCC[C@H]1[NH3+] 902414792 582605052 /nfs/dbraw/zinc/60/50/52/582605052.db2.gz CMRSHBSBDVQIMX-HTQZYQBOSA-N 1 3 173.260 -0.264 10 0 ABAEHO C[C@H]1CC[NH2+]C[C@H]1NCCCON 902414797 582605143 /nfs/dbraw/zinc/60/51/43/582605143.db2.gz CNXQOFXXBKTCQI-DTWKUNHWSA-N 1 3 187.287 -0.146 10 0 ABAEHO NOCCCN[C@H]1CCC[C@@H]1[NH3+] 902414795 582605246 /nfs/dbraw/zinc/60/52/46/582605246.db2.gz CMRSHBSBDVQIMX-YUMQZZPRSA-N 1 3 173.260 -0.264 10 0 ABAEHO NOCCCN[C@H]1CCC[C@H]1[NH3+] 902414794 582605324 /nfs/dbraw/zinc/60/53/24/582605324.db2.gz CMRSHBSBDVQIMX-SFYZADRCSA-N 1 3 173.260 -0.264 10 0 ABAEHO NOCCCN[C@@H]1CCC[C@@H]1[NH3+] 902414793 582605433 /nfs/dbraw/zinc/60/54/33/582605433.db2.gz CMRSHBSBDVQIMX-JGVFFNPUSA-N 1 3 173.260 -0.264 10 0 ABAEHO C[C@@H]1CC[NH2+]C[C@H]1NCCCON 902414799 582605573 /nfs/dbraw/zinc/60/55/73/582605573.db2.gz CNXQOFXXBKTCQI-RKDXNWHRSA-N 1 3 187.287 -0.146 10 0 ABAEHO C[C@H]1CC[NH2+]C[C@@H]1NCCCON 902414798 582605658 /nfs/dbraw/zinc/60/56/58/582605658.db2.gz CNXQOFXXBKTCQI-IUCAKERBSA-N 1 3 187.287 -0.146 10 0 ABAEHO CCN(CCC[NH2+]C)CCC(N)=O 903577471 582626374 /nfs/dbraw/zinc/62/63/74/582626374.db2.gz MKNICLKEIBDWAI-UHFFFAOYSA-N 1 3 187.287 -0.207 10 0 ABAEHO CCN(CCC(N)=O)C[C@@H]1CC[NH2+]C1 903577658 582626601 /nfs/dbraw/zinc/62/66/01/582626601.db2.gz PWGLTFJXXBDSFJ-SECBINFHSA-N 1 3 199.298 -0.207 10 0 ABAEHO CCN(CCC(N)=O)C[C@H]1CC[NH2+]C1 903577659 582626659 /nfs/dbraw/zinc/62/66/59/582626659.db2.gz PWGLTFJXXBDSFJ-VIFPVBQESA-N 1 3 199.298 -0.207 10 0 ABAEHO CC[N@H+](CCC(N)=O)CC(C)(C)N 903987828 582631214 /nfs/dbraw/zinc/63/12/14/582631214.db2.gz KSBRMFUIBRRXDG-UHFFFAOYSA-N 1 3 187.287 -0.079 10 0 ABAEHO CC[N@@H+](CCC(N)=O)CC(C)(C)N 903987828 582631215 /nfs/dbraw/zinc/63/12/15/582631215.db2.gz KSBRMFUIBRRXDG-UHFFFAOYSA-N 1 3 187.287 -0.079 10 0 ABAEHO CCOC(=O)[C@@H]1CCNCC[C@@H]1[NH3+] 260559721 582695805 /nfs/dbraw/zinc/69/58/05/582695805.db2.gz YCQZUCBSARQZEI-SFYZADRCSA-N 1 3 186.255 -0.124 10 0 ABAEHO CCOC(=O)[C@@H]1CCNCC[C@H]1[NH3+] 260559706 582695893 /nfs/dbraw/zinc/69/58/93/582695893.db2.gz YCQZUCBSARQZEI-HTQZYQBOSA-N 1 3 186.255 -0.124 10 0 ABAEHO CCOC(=O)[C@H]1CCNCC[C@@H]1[NH3+] 260559729 582695952 /nfs/dbraw/zinc/69/59/52/582695952.db2.gz YCQZUCBSARQZEI-YUMQZZPRSA-N 1 3 186.255 -0.124 10 0 ABAEHO CCOC(=O)[C@H]1CCNCC[C@H]1[NH3+] 260559715 582695967 /nfs/dbraw/zinc/69/59/67/582695967.db2.gz YCQZUCBSARQZEI-JGVFFNPUSA-N 1 3 186.255 -0.124 10 0 ABAEHO [NH3+]C1(C2=NCCN2)CCC1 606243063 582703851 /nfs/dbraw/zinc/70/38/51/582703851.db2.gz VSYCHGCLXPSWIN-UHFFFAOYSA-N 1 3 139.202 -0.131 10 0 ABAEHO NC(=O)[C@@H]1CCN1C[C@@H]1CC[C@H]([NH3+])C1 757145391 582943223 /nfs/dbraw/zinc/94/32/23/582943223.db2.gz LJANKXKAMRTBSZ-VGMNWLOBSA-N 1 3 197.282 -0.327 10 0 ABAEHO NC(=O)[C@@H]1CCN1C[C@H]1CC[C@@H]([NH3+])C1 757145397 582943662 /nfs/dbraw/zinc/94/36/62/582943662.db2.gz LJANKXKAMRTBSZ-YIZRAAEISA-N 1 3 197.282 -0.327 10 0 ABAEHO C1CC2(C[NH2+]C2)O[C@]2(CCOC2)N1 757146417 582944757 /nfs/dbraw/zinc/94/47/57/582944757.db2.gz KKRDHHYHICWZGK-VIFPVBQESA-N 1 3 184.239 -0.545 10 0 ABAEHO C1CC2(C[NH2+]C2)O[C@@]2(CCOC2)N1 757146413 582944882 /nfs/dbraw/zinc/94/48/82/582944882.db2.gz KKRDHHYHICWZGK-SECBINFHSA-N 1 3 184.239 -0.545 10 0 ABAEHO NC(=O)[C@@H]1CCN1CC1CC[NH2+]CC1 757163392 582947762 /nfs/dbraw/zinc/94/77/62/582947762.db2.gz ZQBGQMQLDDFRHY-VIFPVBQESA-N 1 3 197.282 -0.454 10 0 ABAEHO NC(=O)[C@H]1CCN1CC1CC[NH2+]CC1 757163391 582947895 /nfs/dbraw/zinc/94/78/95/582947895.db2.gz ZQBGQMQLDDFRHY-SECBINFHSA-N 1 3 197.282 -0.454 10 0 ABAEHO CC[NH+](CC)CCC[C@@H](N)C(N)=O 757174782 582948427 /nfs/dbraw/zinc/94/84/27/582948427.db2.gz DOQHNWSDRDXATI-MRVPVSSYSA-N 1 3 187.287 -0.079 10 0 ABAEHO CCOC(=O)[C@@H]1CNCC12C[NH2+]C2 757187188 582949552 /nfs/dbraw/zinc/94/95/52/582949552.db2.gz ZCWYECXJDHMXKQ-ZETCQYMHSA-N 1 3 184.239 -0.642 10 0 ABAEHO CCOC(=O)[C@H]1CNCC12C[NH2+]C2 757187186 582949590 /nfs/dbraw/zinc/94/95/90/582949590.db2.gz ZCWYECXJDHMXKQ-SSDOTTSWSA-N 1 3 184.239 -0.642 10 0 ABAEHO [NH3+][C@H]1CCNC[C@@H]1c1cncnc1 757211712 582951469 /nfs/dbraw/zinc/95/14/69/582951469.db2.gz IPXHYZYOVAGDBA-BDAKNGLRSA-N 1 3 178.239 -0.119 10 0 ABAEHO N[C@H]1CC[NH2+]C[C@@H]1c1cncnc1 757211712 582951471 /nfs/dbraw/zinc/95/14/71/582951471.db2.gz IPXHYZYOVAGDBA-BDAKNGLRSA-N 1 3 178.239 -0.119 10 0 ABAEHO Cn1nncc1[C@H]1CNC[C@H](C[NH3+])C1 757216216 582952634 /nfs/dbraw/zinc/95/26/34/582952634.db2.gz YYNFZEAATYCHQS-JGVFFNPUSA-N 1 3 195.270 -0.533 10 0 ABAEHO CN1CC[C@@]2(CC(=O)O[C@H]2C[NH3+])C1 757215869 582952815 /nfs/dbraw/zinc/95/28/15/582952815.db2.gz FGNIEVVXSFNOLD-IONNQARKSA-N 1 3 184.239 -0.418 10 0 ABAEHO CN1CC[C@]2(CC(=O)O[C@@H]2C[NH3+])C1 757215423 582952846 /nfs/dbraw/zinc/95/28/46/582952846.db2.gz FGNIEVVXSFNOLD-APPZFPTMSA-N 1 3 184.239 -0.418 10 0 ABAEHO CN1CC[C@]2(CC(=O)O[C@H]2C[NH3+])C1 757215424 582952875 /nfs/dbraw/zinc/95/28/75/582952875.db2.gz FGNIEVVXSFNOLD-CBAPKCEASA-N 1 3 184.239 -0.418 10 0 ABAEHO Cn1nncc1[C@@H]1CNC[C@@H](C[NH3+])C1 757216217 582953228 /nfs/dbraw/zinc/95/32/28/582953228.db2.gz YYNFZEAATYCHQS-SFYZADRCSA-N 1 3 195.270 -0.533 10 0 ABAEHO Cn1nncc1[C@@H]1CNC[C@H](C[NH3+])C1 757216218 582953513 /nfs/dbraw/zinc/95/35/13/582953513.db2.gz YYNFZEAATYCHQS-YUMQZZPRSA-N 1 3 195.270 -0.533 10 0 ABAEHO CN1CC[C@@]2(CC(=O)O[C@@H]2C[NH3+])C1 757215872 582953542 /nfs/dbraw/zinc/95/35/42/582953542.db2.gz FGNIEVVXSFNOLD-VXNVDRBHSA-N 1 3 184.239 -0.418 10 0 ABAEHO Cn1cc([C@H]2CNCC[C@@H]2[NH3+])cn1 757237918 582953553 /nfs/dbraw/zinc/95/35/53/582953553.db2.gz QVRBPVWXDBFRAT-BDAKNGLRSA-N 1 3 180.255 -0.176 10 0 ABAEHO Cn1cc([C@H]2C[NH2+]CC[C@@H]2N)cn1 757237918 582953554 /nfs/dbraw/zinc/95/35/54/582953554.db2.gz QVRBPVWXDBFRAT-BDAKNGLRSA-N 1 3 180.255 -0.176 10 0 ABAEHO Cn1nncc1[C@H]1CNC[C@@H](C[NH3+])C1 757216215 582953598 /nfs/dbraw/zinc/95/35/98/582953598.db2.gz YYNFZEAATYCHQS-HTQZYQBOSA-N 1 3 195.270 -0.533 10 0 ABAEHO Cn1cc([C@@H]2CNCC[C@@H]2[NH3+])cn1 757237926 582955599 /nfs/dbraw/zinc/95/55/99/582955599.db2.gz QVRBPVWXDBFRAT-IUCAKERBSA-N 1 3 180.255 -0.176 10 0 ABAEHO Cn1cc([C@@H]2C[NH2+]CC[C@@H]2N)cn1 757237926 582955601 /nfs/dbraw/zinc/95/56/01/582955601.db2.gz QVRBPVWXDBFRAT-IUCAKERBSA-N 1 3 180.255 -0.176 10 0 ABAEHO Cn1cc([C@@H]2CNCC[C@H]2[NH3+])cn1 757237924 582955823 /nfs/dbraw/zinc/95/58/23/582955823.db2.gz QVRBPVWXDBFRAT-DTWKUNHWSA-N 1 3 180.255 -0.176 10 0 ABAEHO Cn1cc([C@@H]2C[NH2+]CC[C@H]2N)cn1 757237924 582955826 /nfs/dbraw/zinc/95/58/26/582955826.db2.gz QVRBPVWXDBFRAT-DTWKUNHWSA-N 1 3 180.255 -0.176 10 0 ABAEHO Cn1cc([C@H]2CNCC[C@H]2[NH3+])cn1 757237931 582955907 /nfs/dbraw/zinc/95/59/07/582955907.db2.gz QVRBPVWXDBFRAT-RKDXNWHRSA-N 1 3 180.255 -0.176 10 0 ABAEHO Cn1cc([C@H]2C[NH2+]CC[C@H]2N)cn1 757237931 582955909 /nfs/dbraw/zinc/95/59/09/582955909.db2.gz QVRBPVWXDBFRAT-RKDXNWHRSA-N 1 3 180.255 -0.176 10 0 ABAEHO N[C@H]1C[C@H]1C(=O)N[C@H]1CC[C@H](C[NH3+])C1 818208380 583004822 /nfs/dbraw/zinc/00/48/22/583004822.db2.gz IDBQSIDEEANNJQ-MAUMQABQSA-N 1 3 197.282 -0.423 10 0 ABAEHO N[C@H]1C[C@H]1C(=O)N[C@@H]1CC[C@@H](C[NH3+])C1 818208377 583004979 /nfs/dbraw/zinc/00/49/79/583004979.db2.gz IDBQSIDEEANNJQ-BGZDPUMWSA-N 1 3 197.282 -0.423 10 0 ABAEHO N[C@H]1C[C@H]1C(=O)N[C@@H]1CC[C@H](C[NH3+])C1 818208379 583005619 /nfs/dbraw/zinc/00/56/19/583005619.db2.gz IDBQSIDEEANNJQ-KDXUFGMBSA-N 1 3 197.282 -0.423 10 0 ABAEHO N[C@H]1C[C@H]1C(=O)N[C@H]1CC[C@@H](C[NH3+])C1 818208382 583005685 /nfs/dbraw/zinc/00/56/85/583005685.db2.gz IDBQSIDEEANNJQ-XAVMHZPKSA-N 1 3 197.282 -0.423 10 0 ABAEHO C[C@H]1CC[NH2+]C[C@H]1NC(=O)[C@@H]1C[C@@H]1N 818579977 583007494 /nfs/dbraw/zinc/00/74/94/583007494.db2.gz YANCQYFZSRSIJK-UYXSQOIJSA-N 1 3 197.282 -0.552 10 0 ABAEHO C[C@@H]1CC[NH2+]C[C@H]1NC(=O)[C@@H]1C[C@@H]1N 818579976 583007665 /nfs/dbraw/zinc/00/76/65/583007665.db2.gz YANCQYFZSRSIJK-LURQLKTLSA-N 1 3 197.282 -0.552 10 0 ABAEHO C[C@H]1CC[NH2+]C[C@@H]1NC(=O)[C@@H]1C[C@@H]1N 818579975 583007795 /nfs/dbraw/zinc/00/77/95/583007795.db2.gz YANCQYFZSRSIJK-KZVJFYERSA-N 1 3 197.282 -0.552 10 0 ABAEHO C[C@@H]1CC[NH2+]C[C@@H]1NC(=O)[C@@H]1C[C@@H]1N 818579974 583008247 /nfs/dbraw/zinc/00/82/47/583008247.db2.gz YANCQYFZSRSIJK-HXFLIBJXSA-N 1 3 197.282 -0.552 10 0 ABAEHO CC(C)(C)[NH2+]CCNC(=O)[C@@H]1C[C@@H]1N 830169840 583065765 /nfs/dbraw/zinc/06/57/65/583065765.db2.gz CJLHTQMWZWPYQS-SFYZADRCSA-N 1 3 199.298 -0.162 10 0 ABAEHO N[C@@H]1C[C@@H]1C(=O)N1CCC([NH3+])CC1 832195153 583076987 /nfs/dbraw/zinc/07/69/87/583076987.db2.gz IDJMLXGGORGMPV-JGVFFNPUSA-N 1 3 183.255 -0.717 10 0 ABAEHO N[C@@H]1C[C@@H]1C(=O)N[C@H]1CCC[NH2+]C1 832335529 583077936 /nfs/dbraw/zinc/07/79/36/583077936.db2.gz BVVYEMRVJXWPQC-BIIVOSGPSA-N 1 3 183.255 -0.798 10 0 ABAEHO N[C@H]1C[C@H]1C(=O)N1CCC[C@H](C[NH3+])C1 832451902 583078061 /nfs/dbraw/zinc/07/80/61/583078061.db2.gz FTHIQOZZSRRUMD-HLTSFMKQSA-N 1 3 197.282 -0.469 10 0 ABAEHO CC[NH2+]CCCNC(=O)[C@@H]1C[C@@H]1N 832377708 583078154 /nfs/dbraw/zinc/07/81/54/583078154.db2.gz GOIYXZAYSKOIIV-SFYZADRCSA-N 1 3 185.271 -0.551 10 0 ABAEHO N[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCC[NH2+]C1 832335530 583078303 /nfs/dbraw/zinc/07/83/03/583078303.db2.gz BVVYEMRVJXWPQC-GJMOJQLCSA-N 1 3 183.255 -0.798 10 0 ABAEHO C[NH2+]C[C@H]1CCN(C(=O)[C@@H]2C[C@@H]2N)C1 832638614 583078890 /nfs/dbraw/zinc/07/88/90/583078890.db2.gz DGASEQCGWOVQBP-HLTSFMKQSA-N 1 3 197.282 -0.599 10 0 ABAEHO C[NH2+]C[C@@H]1CCN(C(=O)[C@@H]2C[C@@H]2N)C1 832638615 583078892 /nfs/dbraw/zinc/07/88/92/583078892.db2.gz DGASEQCGWOVQBP-YIZRAAEISA-N 1 3 197.282 -0.599 10 0 ABAEHO N[C@H]1C[C@H]1C(=O)N1CCC[C@@H](C[NH3+])C1 832451904 583078925 /nfs/dbraw/zinc/07/89/25/583078925.db2.gz FTHIQOZZSRRUMD-YIZRAAEISA-N 1 3 197.282 -0.469 10 0 ABAEHO C[C@H]([NH3+])CCNC(=O)[C@@H]1C[C@@H]1N 832569010 583078972 /nfs/dbraw/zinc/07/89/72/583078972.db2.gz BRLUSVFOIWLDTM-XVMARJQXSA-N 1 3 171.244 -0.813 10 0 ABAEHO CC(C)[NH2+]CCCNC(=O)[C@@H]1C[C@@H]1N 832606201 583078978 /nfs/dbraw/zinc/07/89/78/583078978.db2.gz AOMJMLWODKXKTF-BDAKNGLRSA-N 1 3 199.298 -0.162 10 0 ABAEHO C[NH2+]C1CCN(C(=O)[C@@H]2C[C@@H]2N)CC1 832667970 583079774 /nfs/dbraw/zinc/07/97/74/583079774.db2.gz JTYBEDQTAQLAOW-BDAKNGLRSA-N 1 3 197.282 -0.456 10 0 ABAEHO C[NH2+]CCN(C)C(=O)[C@@H]1C[C@@H]1N 834416242 583085335 /nfs/dbraw/zinc/08/53/35/583085335.db2.gz CRLKTIKXIXCQPI-RQJHMYQMSA-N 1 3 171.244 -0.989 10 0 ABAEHO N[C@H]1C[C@H]1C(=O)NC[C@@H]([NH3+])C1CC1 834400873 583085747 /nfs/dbraw/zinc/08/57/47/583085747.db2.gz ANMKDFHBMIMHTL-GJMOJQLCSA-N 1 3 183.255 -0.813 10 0 ABAEHO C[C@@H](C[NH3+])CNC(=O)[C@@H]1C[C@@H]1N 834340807 583085873 /nfs/dbraw/zinc/08/58/73/583085873.db2.gz FBIZTWIYETXZHV-XVMARJQXSA-N 1 3 171.244 -0.955 10 0 ABAEHO C[C@H](C[NH3+])CNC(=O)[C@@H]1C[C@@H]1N 834340806 583085881 /nfs/dbraw/zinc/08/58/81/583085881.db2.gz FBIZTWIYETXZHV-QYNIQEEDSA-N 1 3 171.244 -0.955 10 0 ABAEHO N[C@H]1C[C@H]1C(=O)NC[C@H]([NH3+])C1CC1 834400872 583085901 /nfs/dbraw/zinc/08/59/01/583085901.db2.gz ANMKDFHBMIMHTL-CSMHCCOUSA-N 1 3 183.255 -0.813 10 0 ABAEHO C[C@H]1C[NH2+]CC[C@@H]1NC(=O)[C@@H]1C[C@@H]1N 834637508 583087022 /nfs/dbraw/zinc/08/70/22/583087022.db2.gz ZPKYNYWWALRAFI-KZVJFYERSA-N 1 3 197.282 -0.552 10 0 ABAEHO C[C@@H]1C[NH2+]CC[C@H]1NC(=O)[C@@H]1C[C@@H]1N 834637509 583087076 /nfs/dbraw/zinc/08/70/76/583087076.db2.gz ZPKYNYWWALRAFI-LURQLKTLSA-N 1 3 197.282 -0.552 10 0 ABAEHO C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)[C@@H]1C[C@@H]1N 834637485 583087082 /nfs/dbraw/zinc/08/70/82/583087082.db2.gz ZPKYNYWWALRAFI-HXFLIBJXSA-N 1 3 197.282 -0.552 10 0 ABAEHO C[C@H]1C[NH2+]CC[C@H]1NC(=O)[C@@H]1C[C@@H]1N 834637510 583087099 /nfs/dbraw/zinc/08/70/99/583087099.db2.gz ZPKYNYWWALRAFI-UYXSQOIJSA-N 1 3 197.282 -0.552 10 0 ABAEHO C[C@H](NC1CC1)C(=O)N[C@H](C)[C@@H](C)[NH3+] 834822145 583087252 /nfs/dbraw/zinc/08/72/52/583087252.db2.gz WQTSJRCVCGCNQG-PRJMDXOYSA-N 1 3 199.298 -0.021 10 0 ABAEHO C[C@H](NC1CC1)C(=O)N[C@@H](C)[C@@H](C)[NH3+] 834822142 583087420 /nfs/dbraw/zinc/08/74/20/583087420.db2.gz WQTSJRCVCGCNQG-CSMHCCOUSA-N 1 3 199.298 -0.021 10 0 ABAEHO C[C@H](NC1CC1)C(=O)N[C@@H](C)[C@H](C)[NH3+] 834822144 583087716 /nfs/dbraw/zinc/08/77/16/583087716.db2.gz WQTSJRCVCGCNQG-FXQIFTODSA-N 1 3 199.298 -0.021 10 0 ABAEHO C[C@H](NC1CC1)C(=O)N[C@H](C)[C@H](C)[NH3+] 834822146 583087824 /nfs/dbraw/zinc/08/78/24/583087824.db2.gz WQTSJRCVCGCNQG-RNJXMRFFSA-N 1 3 199.298 -0.021 10 0 ABAEHO CCNCC(=O)N[C@@H](C)[C@@H](C)[NH3+] 843487007 583132696 /nfs/dbraw/zinc/13/26/96/583132696.db2.gz LSQPNGAKCAPVNQ-RQJHMYQMSA-N 1 3 173.260 -0.552 10 0 ABAEHO NCC(=O)N[C@@H]1C[NH2+]CCC1(F)F 843486115 583132932 /nfs/dbraw/zinc/13/29/32/583132932.db2.gz ZUAGCILBFVZHKH-RXMQYKEDSA-N 1 3 193.197 -0.942 10 0 ABAEHO CCNCC(=O)N[C@H](C)[C@H](C)[NH3+] 843487004 583133091 /nfs/dbraw/zinc/13/30/91/583133091.db2.gz LSQPNGAKCAPVNQ-NKWVEPMBSA-N 1 3 173.260 -0.552 10 0 ABAEHO NCC(=O)N[C@H]1C[NH2+]CCC1(F)F 843486122 583133134 /nfs/dbraw/zinc/13/31/34/583133134.db2.gz ZUAGCILBFVZHKH-YFKPBYRVSA-N 1 3 193.197 -0.942 10 0 ABAEHO CCNCC(=O)N[C@@H](C)[C@H](C)[NH3+] 843487003 583133194 /nfs/dbraw/zinc/13/31/94/583133194.db2.gz LSQPNGAKCAPVNQ-BQBZGAKWSA-N 1 3 173.260 -0.552 10 0 ABAEHO CCNCC(=O)N[C@H](C)[C@@H](C)[NH3+] 843487006 583133268 /nfs/dbraw/zinc/13/32/68/583133268.db2.gz LSQPNGAKCAPVNQ-RNFRBKRXSA-N 1 3 173.260 -0.552 10 0 ABAEHO CCNCC(=O)NCCC1(C[NH3+])CC1 846692271 583158916 /nfs/dbraw/zinc/15/89/16/583158916.db2.gz SBPYMFIPLWMDCA-UHFFFAOYSA-N 1 3 199.298 -0.159 10 0 ABAEHO N[C@H]1C[C@H]1C(=O)NCCC1(C[NH3+])CC1 846692699 583159231 /nfs/dbraw/zinc/15/92/31/583159231.db2.gz AJONORPCILZBMJ-SFYZADRCSA-N 1 3 197.282 -0.421 10 0 ABAEHO COCCN(C)CCCNC(N)=[NH2+] 848993218 583172256 /nfs/dbraw/zinc/17/22/56/583172256.db2.gz JZRQQXBXQPAKOR-UHFFFAOYSA-N 1 3 188.275 -0.562 10 0 ABAEHO C[NH2+]CCN(C)C[C@H]1CNCCO1 852749374 583211176 /nfs/dbraw/zinc/21/11/76/583211176.db2.gz LTRBEUFESQUCRU-SECBINFHSA-N 1 3 187.287 -0.874 10 0 ABAEHO C[NH2+]CCN(C)C[C@@H]1CNCCO1 852749375 583211534 /nfs/dbraw/zinc/21/15/34/583211534.db2.gz LTRBEUFESQUCRU-VIFPVBQESA-N 1 3 187.287 -0.874 10 0 ABAEHO N[C@@H]1C[C@@H]1C(=O)NCC1([NH3+])CCCC1 852851738 583213665 /nfs/dbraw/zinc/21/36/65/583213665.db2.gz HZTNHZLJKJVRFZ-JGVFFNPUSA-N 1 3 197.282 -0.279 10 0 ABAEHO N[C@@H]1C[C@@H]1C(=O)NCC12CC(C[NH2+]1)C2 852866154 583213850 /nfs/dbraw/zinc/21/38/50/583213850.db2.gz TUDBDCVSDGWRMN-DOPNHTQNSA-N 1 3 195.266 -0.798 10 0 ABAEHO CC(C)[C@H]([NH3+])CCNC(=O)[C@@H]1C[C@@H]1N 852867981 583213956 /nfs/dbraw/zinc/21/39/56/583213956.db2.gz JLNJSZMQJLAFMB-HLTSFMKQSA-N 1 3 199.298 -0.177 10 0 ABAEHO CCNCC(=O)NCC12CC(C[NH2+]1)C2 852917799 583214807 /nfs/dbraw/zinc/21/48/07/583214807.db2.gz QTNFWSSNFQGINL-UHFFFAOYSA-N 1 3 197.282 -0.536 10 0 ABAEHO CCNCC(=O)N1CC2CC1(C[NH3+])C2 852908204 583214866 /nfs/dbraw/zinc/21/48/66/583214866.db2.gz FJXJZIYJZFJKIE-UHFFFAOYSA-N 1 3 197.282 -0.454 10 0 ABAEHO C[C@H]([NH3+])CN(C)C[C@@H]1CNCCO1 863567411 583310703 /nfs/dbraw/zinc/31/07/03/583310703.db2.gz DKJUXJYVCWJTGV-IUCAKERBSA-N 1 3 187.287 -0.746 10 0 ABAEHO C[C@@H]([NH3+])CN(C)C[C@H]1CNCCO1 863567413 583310904 /nfs/dbraw/zinc/31/09/04/583310904.db2.gz DKJUXJYVCWJTGV-RKDXNWHRSA-N 1 3 187.287 -0.746 10 0 ABAEHO C[C@H]([NH3+])CN(C)C[C@H]1CNCCO1 863567410 583311012 /nfs/dbraw/zinc/31/10/12/583311012.db2.gz DKJUXJYVCWJTGV-DTWKUNHWSA-N 1 3 187.287 -0.746 10 0 ABAEHO C[C@@H]([NH3+])CN(C)C[C@@H]1CNCCO1 863567403 583311274 /nfs/dbraw/zinc/31/12/74/583311274.db2.gz DKJUXJYVCWJTGV-BDAKNGLRSA-N 1 3 187.287 -0.746 10 0 ABAEHO C[NH+](C)CCC[C@H](N)C(N)=O 122240310 583338818 /nfs/dbraw/zinc/33/88/18/583338818.db2.gz VTUHQIKBYZKOAF-LURJTMIESA-N 1 3 159.233 -0.859 10 0 ABAEHO C[NH+](C)CCC[C@@H](N)C(N)=O 122240526 583338834 /nfs/dbraw/zinc/33/88/34/583338834.db2.gz VTUHQIKBYZKOAF-ZCFIWIBFSA-N 1 3 159.233 -0.859 10 0 ABAEHO C[C@H](N)C(=O)N1CC[NH2+]CCC1(C)C 872290714 583360910 /nfs/dbraw/zinc/36/09/10/583360910.db2.gz ZTGXUAYZBJEXGD-QMMMGPOBSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@@H](N)C(=O)N1CC[NH2+]CCC1(C)C 872290713 583361256 /nfs/dbraw/zinc/36/12/56/583361256.db2.gz ZTGXUAYZBJEXGD-MRVPVSSYSA-N 1 3 199.298 -0.066 10 0 ABAEHO CC1(C)CCNCCN1C(=O)CC[NH3+] 872290025 583361392 /nfs/dbraw/zinc/36/13/92/583361392.db2.gz JFFDSIAWWLQSPV-UHFFFAOYSA-N 1 3 199.298 -0.064 10 0 ABAEHO C[NH2+]CC(=O)N1CCNCCC1(C)C 872290642 583361425 /nfs/dbraw/zinc/36/14/25/583361425.db2.gz WLBVCPXQIZVNDJ-UHFFFAOYSA-N 1 3 199.298 -0.194 10 0 ABAEHO CC1(C)CC[NH2+]CCN1C(=O)CN 872290466 583361564 /nfs/dbraw/zinc/36/15/64/583361564.db2.gz RSIDCGASWOCYGM-UHFFFAOYSA-N 1 3 185.271 -0.454 10 0 ABAEHO C[NH+](C)CCCOC1CNC1 125870746 583386343 /nfs/dbraw/zinc/38/63/43/583386343.db2.gz VMYBVIMJSWCSLQ-UHFFFAOYSA-N 1 3 158.245 -0.074 10 0 ABAEHO CNCC(=O)N1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 306516523 490122517 /nfs/dbraw/zinc/12/25/17/490122517.db2.gz YFFPEQNGLRJZSW-YIZRAAEISA-N 1 3 197.282 -0.599 10 0 ABAEHO CNCC(=O)N1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 306516520 490122635 /nfs/dbraw/zinc/12/26/35/490122635.db2.gz YFFPEQNGLRJZSW-CIUDSAMLSA-N 1 3 197.282 -0.599 10 0 ABAEHO CNCC(=O)N1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 306516521 490122758 /nfs/dbraw/zinc/12/27/58/490122758.db2.gz YFFPEQNGLRJZSW-DJLDLDEBSA-N 1 3 197.282 -0.599 10 0 ABAEHO CNCC(=O)N1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 306516522 490122919 /nfs/dbraw/zinc/12/29/19/490122919.db2.gz YFFPEQNGLRJZSW-XHNCKOQMSA-N 1 3 197.282 -0.599 10 0 ABAEHO C[C@H](C[NH3+])NC(=O)[C@H]1C[C@H](F)CN1 306580741 490126288 /nfs/dbraw/zinc/12/62/88/490126288.db2.gz YTRLMMUIVJTLGC-DSYKOEDSSA-N 1 3 189.234 -0.850 10 0 ABAEHO [NH3+]CCCN1CCN2C[C@H](O)C[C@H]2C1 405680131 490149524 /nfs/dbraw/zinc/14/95/24/490149524.db2.gz LZLNGGQJEZFYJD-VHSXEESVSA-N 1 3 199.298 -0.914 10 0 ABAEHO CCC[C@H](N)C(=O)NCCC[NH2+]C 238238143 491045742 /nfs/dbraw/zinc/04/57/42/491045742.db2.gz XWTCQJQOWNINKC-QMMMGPOBSA-N 1 3 187.287 -0.161 10 0 ABAEHO C[C@@H]([NH3+])CCNC(=O)[C@@H](C)N 307682985 491067416 /nfs/dbraw/zinc/06/74/16/491067416.db2.gz GHRNKPIZQKYULT-PHDIDXHHSA-N 1 3 159.233 -0.813 10 0 ABAEHO C[C@H](N)C(=O)NCC[C@@H](C)[NH3+] 307682986 491067565 /nfs/dbraw/zinc/06/75/65/491067565.db2.gz GHRNKPIZQKYULT-RITPCOANSA-N 1 3 159.233 -0.813 10 0 ABAEHO C[C@@H](N)C(=O)N(C)CC[NH+]1CCCC1 63052738 1188773418 /nfs/dbraw/zinc/77/34/18/1188773418.db2.gz UZQDYQXBXIDUJL-SECBINFHSA-N 1 3 199.298 -0.112 10 0 ABAEHO [NH3+][C@@H]1CCC[C@@H](N[C@@H]2CNC(=O)C2)C1 228899079 1188789910 /nfs/dbraw/zinc/78/99/10/1188789910.db2.gz HBLBHHIAJZGFKQ-HLTSFMKQSA-N 1 3 197.282 -0.266 10 0 ABAEHO CN1CCCN(CCCC[NH3+])CC1=O 228907286 1188789984 /nfs/dbraw/zinc/78/99/84/1188789984.db2.gz SVTJJNGLODUYOR-UHFFFAOYSA-N 1 3 199.298 -0.111 10 0 ABAEHO C[C@@H]1CNCC[N@H+](CCCO)C1 258334354 1188795854 /nfs/dbraw/zinc/79/58/54/1188795854.db2.gz YLXGSJZXUKMAJG-SECBINFHSA-N 1 3 172.272 -0.090 10 0 ABAEHO C[C@@H]1CNCC[N@@H+](CCCO)C1 258334354 1188795855 /nfs/dbraw/zinc/79/58/55/1188795855.db2.gz YLXGSJZXUKMAJG-SECBINFHSA-N 1 3 172.272 -0.090 10 0 ABAEHO CCN1C[C@H]2C[N@H+](CCO)C[C@H]2C1 307674042 1188808261 /nfs/dbraw/zinc/80/82/61/1188808261.db2.gz CFDPLGORKCVPLU-AOOOYVTPSA-N 1 3 184.283 -0.138 10 0 ABAEHO CCN1C[C@H]2C[N@@H+](CCO)C[C@H]2C1 307674042 1188808264 /nfs/dbraw/zinc/80/82/64/1188808264.db2.gz CFDPLGORKCVPLU-AOOOYVTPSA-N 1 3 184.283 -0.138 10 0 ABAEHO CCN1C[C@@H]2C[NH+](CCO)C[C@H]2C1 307674043 1188808353 /nfs/dbraw/zinc/80/83/53/1188808353.db2.gz CFDPLGORKCVPLU-NXEZZACHSA-N 1 3 184.283 -0.138 10 0 ABAEHO CCN1C[C@H]2C[NH+](CCO)C[C@@H]2C1 307674044 1188808407 /nfs/dbraw/zinc/80/84/07/1188808407.db2.gz CFDPLGORKCVPLU-UWVGGRQHSA-N 1 3 184.283 -0.138 10 0 ABAEHO CNC(=O)CN1CC[C@H](C[NH3+])[C@H](C)C1 133094015 697642507 /nfs/dbraw/zinc/64/25/07/697642507.db2.gz NJTIYEYDKXRYJL-RKDXNWHRSA-N 1 3 199.298 -0.351 10 0 ABAEHO CNC(=O)CN1CC[C@H](C[NH3+])[C@@H](C)C1 133094215 697642582 /nfs/dbraw/zinc/64/25/82/697642582.db2.gz NJTIYEYDKXRYJL-DTWKUNHWSA-N 1 3 199.298 -0.351 10 0 ABAEHO C[C@H]1CN(CC(N)=O)CC[C@@H]1C[NH3+] 133080661 697642677 /nfs/dbraw/zinc/64/26/77/697642677.db2.gz BJRGESYAJIOVPO-JGVFFNPUSA-N 1 3 185.271 -0.612 10 0 ABAEHO C[C@@H]1CN(CC(N)=O)CC[C@@H]1C[NH3+] 133080487 697642760 /nfs/dbraw/zinc/64/27/60/697642760.db2.gz BJRGESYAJIOVPO-HTQZYQBOSA-N 1 3 185.271 -0.612 10 0 ABAEHO CCCN1CCNCC[NH2+]CC1 142453047 697649976 /nfs/dbraw/zinc/64/99/76/697649976.db2.gz KNHDTLFHSQJCTB-UHFFFAOYSA-N 1 3 171.288 -0.109 10 0 ABAEHO CC[NH2+]CC(=O)NC[C@@H]1CCCN1C 226394318 697692384 /nfs/dbraw/zinc/69/23/84/697692384.db2.gz IWVVLGZHQGWLDA-VIFPVBQESA-N 1 3 199.298 -0.194 10 0 ABAEHO C[N@@H+]1CCC[C@H](C[C@@H](N)C(N)=O)C1 250651952 697711230 /nfs/dbraw/zinc/71/12/30/697711230.db2.gz WWLVVXDZWCARIQ-HTQZYQBOSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[N@H+]1CCC[C@H](C[C@@H](N)C(N)=O)C1 250651952 697711232 /nfs/dbraw/zinc/71/12/32/697711232.db2.gz WWLVVXDZWCARIQ-HTQZYQBOSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@@H]1CN(CC(N)=O)CC[C@H]1C[NH3+] 251554075 697713616 /nfs/dbraw/zinc/71/36/16/697713616.db2.gz BJRGESYAJIOVPO-SFYZADRCSA-N 1 3 185.271 -0.612 10 0 ABAEHO CN(CCCCCC[NH3+])CC(N)=O 379391948 697867044 /nfs/dbraw/zinc/86/70/44/697867044.db2.gz QVMXNYJUPGHYJO-UHFFFAOYSA-N 1 3 187.287 -0.077 10 0 ABAEHO CCN(CC)CC(=O)N[C@@H](C)C[NH3+] 380075059 697910716 /nfs/dbraw/zinc/91/07/16/697910716.db2.gz FDQSKVCANHVVFC-QMMMGPOBSA-N 1 3 187.287 -0.208 10 0 ABAEHO CN(C)CCN(C)CC[NH3+] 22043234 343078521 /nfs/dbraw/zinc/07/85/21/343078521.db2.gz KRDDBYPPQLOAPV-UHFFFAOYSA-N 1 3 145.250 -0.562 10 0 in-vitro ABAEHO CN(C)CCN1CC[C@H]([NH3+])C1 31994335 343095193 /nfs/dbraw/zinc/09/51/93/343095193.db2.gz FQLZRBNVFVLMDP-QMMMGPOBSA-N 1 3 157.261 -0.419 10 0 ABAEHO CN(C)C1CCN(C(N)=[NH2+])CC1 36192386 343141747 /nfs/dbraw/zinc/14/17/47/343141747.db2.gz LJCAVAKFARBIFS-UHFFFAOYSA-N 1 3 170.260 -0.094 10 0 ABAEHO C[C@H](CO)NC1CC[NH2+]CC1 38040849 343183460 /nfs/dbraw/zinc/18/34/60/343183460.db2.gz VINFGRHVBOFCAP-SSDOTTSWSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[C@H](CO)[NH2+]C1CCNCC1 38040849 343183461 /nfs/dbraw/zinc/18/34/61/343183461.db2.gz VINFGRHVBOFCAP-SSDOTTSWSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[C@H](O)CNC1CC[NH2+]CC1 38040846 343183466 /nfs/dbraw/zinc/18/34/66/343183466.db2.gz TXSDSLXLMYEYGN-ZETCQYMHSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[C@H](O)C[NH2+]C1CCNCC1 38040846 343183467 /nfs/dbraw/zinc/18/34/67/343183467.db2.gz TXSDSLXLMYEYGN-ZETCQYMHSA-N 1 3 158.245 -0.291 10 0 ABAEHO CN1CCN(C)[C@H](CC[NH3+])C1 39113592 343200004 /nfs/dbraw/zinc/20/00/04/343200004.db2.gz VSHQNDFNMGGBGR-MRVPVSSYSA-N 1 3 157.261 -0.419 10 0 ABAEHO C[NH2+]CC[C@H](C)N 40409161 343217823 /nfs/dbraw/zinc/21/78/23/343217823.db2.gz ZOKREBLWJYZZLL-YFKPBYRVSA-N 1 3 102.181 -0.057 10 0 ABAEHO CNCC[C@H](C)[NH3+] 40409161 343217825 /nfs/dbraw/zinc/21/78/25/343217825.db2.gz ZOKREBLWJYZZLL-YFKPBYRVSA-N 1 3 102.181 -0.057 10 0 ABAEHO CN1CC[C@@H](N2C[C@H]([NH3+])CC2=O)C1 42548866 343246034 /nfs/dbraw/zinc/24/60/34/343246034.db2.gz WGWTUZAOERAIMO-HTQZYQBOSA-N 1 3 183.255 -0.750 10 0 ABAEHO CN1CC[C@H](NC(=O)CC[NH3+])C1 42548431 343246151 /nfs/dbraw/zinc/24/61/51/343246151.db2.gz ZVQAIVUONCKGGH-ZETCQYMHSA-N 1 3 171.244 -0.845 10 0 ABAEHO C[C@H](CN)[NH+]1CCC(C(N)=O)CC1 43513328 343253337 /nfs/dbraw/zinc/25/33/37/343253337.db2.gz LJLZNWVILASHAQ-SSDOTTSWSA-N 1 3 185.271 -0.469 10 0 ABAEHO CC[C@@H](O)C[N@@H+]1CC[C@H](N)C1 50243965 343280217 /nfs/dbraw/zinc/28/02/17/343280217.db2.gz 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/nfs/dbraw/zinc/23/50/71/166235071.db2.gz YQJQWRUTVIMLPA-UHFFFAOYSA-N 1 3 116.164 -0.891 10 0 ABAEHO CC(=O)N1CCC(CN)(C[NH3+])CC1 34449884 166257209 /nfs/dbraw/zinc/25/72/09/166257209.db2.gz IHRWNBMVADZHFO-UHFFFAOYSA-N 1 3 185.271 -0.468 10 0 ABAEHO CC(=O)N1CCC([NH2+]CCCN)CC1 37713678 166258303 /nfs/dbraw/zinc/25/83/03/166258303.db2.gz YAGQLHOSSJABSR-UHFFFAOYSA-N 1 3 199.298 -0.064 10 0 ABAEHO CC(=O)NCCC[NH2+]CCCN 5160216 166271199 /nfs/dbraw/zinc/27/11/99/166271199.db2.gz AWCGLAKRWLZACY-UHFFFAOYSA-N 1 3 173.260 -0.549 10 0 ABAEHO CC(=O)NCCCNCCC[NH3+] 5160216 166271202 /nfs/dbraw/zinc/27/12/02/166271202.db2.gz AWCGLAKRWLZACY-UHFFFAOYSA-N 1 3 173.260 -0.549 10 0 ABAEHO CC(=O)NCC[NH2+]C1CCNCC1 38040747 166272308 /nfs/dbraw/zinc/27/23/08/166272308.db2.gz GDTUZJFTZMWCMG-UHFFFAOYSA-N 1 3 185.271 -0.536 10 0 ABAEHO CC(=O)NCCN1CCC(C[NH3+])CC1 44513719 166272614 /nfs/dbraw/zinc/27/26/14/166272614.db2.gz LPZBPDBKRSOHFN-UHFFFAOYSA-N 1 3 199.298 -0.207 10 0 ABAEHO CC(C)(C)[C@H](N)C(=O)NC1C[NH2+]C1 306330014 166378398 /nfs/dbraw/zinc/37/83/98/166378398.db2.gz BGXTZLCUXOMRNX-SSDOTTSWSA-N 1 3 185.271 -0.552 10 0 ABAEHO CC(C)(C)[C@H](N)C(=O)NCCC[NH3+] 40832418 166379844 /nfs/dbraw/zinc/37/98/44/166379844.db2.gz NLEIIRSHKOFHMO-SSDOTTSWSA-N 1 3 187.287 -0.175 10 0 ABAEHO CC(C)(N)C(=O)N[C@H]1CCC[C@H]1C[NH3+] 307145879 166398342 /nfs/dbraw/zinc/39/83/42/166398342.db2.gz MTRQVKXDNALLGW-YUMQZZPRSA-N 1 3 199.298 -0.033 10 0 ABAEHO CC(C)(N)C(=O)N[C@H]1CCC[C@@H]1C[NH3+] 307145878 166398991 /nfs/dbraw/zinc/39/89/91/166398991.db2.gz MTRQVKXDNALLGW-SFYZADRCSA-N 1 3 199.298 -0.033 10 0 ABAEHO CC(C)(N)C(=O)NCCC[NH3+] 40925259 166399482 /nfs/dbraw/zinc/39/94/82/166399482.db2.gz PVANNYWYOAAXOS-UHFFFAOYSA-N 1 3 159.233 -0.811 10 0 ABAEHO CC(C)([NH3+])CNC(=O)[C@@H]1C[C@@H]1N 335066516 166402401 /nfs/dbraw/zinc/40/24/01/166402401.db2.gz CLKOBHQNXNNAQL-RITPCOANSA-N 1 3 171.244 -0.813 10 0 ABAEHO CC(C)C[C@H](N)C(=O)NCCC[NH3+] 41043479 166493312 /nfs/dbraw/zinc/49/33/12/166493312.db2.gz CGDDVYMABLXNAM-QMMMGPOBSA-N 1 3 187.287 -0.175 10 0 ABAEHO CC(C)NCC(=O)NCCC[NH3+] 41664874 166537274 /nfs/dbraw/zinc/53/72/74/166537274.db2.gz MWEROQGJDXVQJZ-UHFFFAOYSA-N 1 3 173.260 -0.551 10 0 ABAEHO CCC[C@@H](N)C(=O)NCC[NH3+] 40832337 167043417 /nfs/dbraw/zinc/04/34/17/167043417.db2.gz XCQPOFFFWCJKNO-ZCFIWIBFSA-N 1 3 159.233 -0.811 10 0 ABAEHO CCC[C@@H](N)C(=O)NCCC[NH3+] 40832397 167043449 /nfs/dbraw/zinc/04/34/49/167043449.db2.gz CIDIBEMOCREWGF-SSDOTTSWSA-N 1 3 173.260 -0.421 10 0 ABAEHO CCC[C@@H](N)C(=O)N1CC[C@@H]([NH3+])C1 308670413 167044017 /nfs/dbraw/zinc/04/40/17/167044017.db2.gz UZENIHNVLDIHOI-HTQZYQBOSA-N 1 3 185.271 -0.327 10 0 ABAEHO CCC[C@@H](N)C(=O)NCCCC[NH3+] 40832490 167045033 /nfs/dbraw/zinc/04/50/33/167045033.db2.gz YBNDPCQFFMDYLJ-MRVPVSSYSA-N 1 3 187.287 -0.031 10 0 ABAEHO CCC[C@@H](N)C(=O)N1CC[C@H]([NH3+])C1 335607356 167045254 /nfs/dbraw/zinc/04/52/54/167045254.db2.gz UZENIHNVLDIHOI-JGVFFNPUSA-N 1 3 185.271 -0.327 10 0 ABAEHO CCC[C@@H](N)N1CC[NH2+]CC1 86860343 167048497 /nfs/dbraw/zinc/04/84/97/167048497.db2.gz NPKDRHGWDZDLTE-QMMMGPOBSA-N 1 3 157.261 -0.024 10 0 ABAEHO CCC[C@@](C)(N)C(=O)NCCC[NH3+] 40832408 167060449 /nfs/dbraw/zinc/06/04/49/167060449.db2.gz XKHWPPCLTGYPRH-SECBINFHSA-N 1 3 187.287 -0.031 10 0 ABAEHO CCC[C@H](N)C(=O)NCC[NH3+] 40832336 167078008 /nfs/dbraw/zinc/07/80/08/167078008.db2.gz XCQPOFFFWCJKNO-LURJTMIESA-N 1 3 159.233 -0.811 10 0 ABAEHO CCC[C@H](N)C(=O)NCCC[NH3+] 40832396 167079138 /nfs/dbraw/zinc/07/91/38/167079138.db2.gz CIDIBEMOCREWGF-ZETCQYMHSA-N 1 3 173.260 -0.421 10 0 ABAEHO CCC[C@H](N)C(=O)N1CC[C@H]([NH3+])C1 335607357 167079680 /nfs/dbraw/zinc/07/96/80/167079680.db2.gz UZENIHNVLDIHOI-YUMQZZPRSA-N 1 3 185.271 -0.327 10 0 ABAEHO CCC[C@H](N)C(=O)N1CC[C@@H]([NH3+])C1 308670415 167079704 /nfs/dbraw/zinc/07/97/04/167079704.db2.gz UZENIHNVLDIHOI-SFYZADRCSA-N 1 3 185.271 -0.327 10 0 ABAEHO CCC[C@H](N)C(=O)NCCCC[NH3+] 40832489 167079986 /nfs/dbraw/zinc/07/99/86/167079986.db2.gz YBNDPCQFFMDYLJ-QMMMGPOBSA-N 1 3 187.287 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37078597 167146363 /nfs/dbraw/zinc/14/63/63/167146363.db2.gz HOSMMJJBGQBEQO-ZETCQYMHSA-N 1 3 146.234 -0.482 10 0 ABAEHO CC[N@@H+](C)C[C@@H](O)CNC 37078597 167146365 /nfs/dbraw/zinc/14/63/65/167146365.db2.gz HOSMMJJBGQBEQO-ZETCQYMHSA-N 1 3 146.234 -0.482 10 0 ABAEHO CCN(C)[C@@]1(C[NH3+])CCN(C)C1 61990159 167146959 /nfs/dbraw/zinc/14/69/59/167146959.db2.gz GEGQBAUSGDDBPF-SECBINFHSA-N 1 3 171.288 -0.029 10 0 ABAEHO CCN(C)C[C@H](O)C[NH3+] 37078599 167147916 /nfs/dbraw/zinc/14/79/16/167147916.db2.gz VSBXEJFHDVVVGX-ZCFIWIBFSA-N 1 3 132.207 -0.742 10 0 ABAEHO CC[N@H+](C)C[C@H](O)CN 37078599 167147919 /nfs/dbraw/zinc/14/79/19/167147919.db2.gz VSBXEJFHDVVVGX-ZCFIWIBFSA-N 1 3 132.207 -0.742 10 0 ABAEHO CC[N@@H+](C)C[C@H](O)CN 37078599 167147920 /nfs/dbraw/zinc/14/79/20/167147920.db2.gz VSBXEJFHDVVVGX-ZCFIWIBFSA-N 1 3 132.207 -0.742 10 0 ABAEHO CCN(C)[C@]1(C[NH3+])CCN(C)C1 61990158 167149178 /nfs/dbraw/zinc/14/91/78/167149178.db2.gz GEGQBAUSGDDBPF-VIFPVBQESA-N 1 3 171.288 -0.029 10 0 ABAEHO 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/nfs/dbraw/zinc/03/69/60/168036960.db2.gz LSXODAJWZRNRST-IUCAKERBSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[NH2+][C@@H]1CCN(CCN(C)C)C1 70584721 168042476 /nfs/dbraw/zinc/04/24/76/168042476.db2.gz PLNFUOGHDQFJJM-SECBINFHSA-N 1 3 171.288 -0.158 10 0 ABAEHO CN[C@@H]1CO[C@H]([NH2+]C)CO1 34087257 168042752 /nfs/dbraw/zinc/04/27/52/168042752.db2.gz XTIWUGVJDPXIHB-WDSKDSINSA-N 1 3 146.190 -0.876 10 0 ABAEHO C[NH2+][C@@H]1CCN(CCN(C)C)C1=O 70560873 168043715 /nfs/dbraw/zinc/04/37/15/168043715.db2.gz UQROZWGCWNFDJL-MRVPVSSYSA-N 1 3 185.271 -0.632 10 0 ABAEHO C[NH2+][C@@](C)(CCN(C)C1CC1)C(N)=O 45265245 168044554 /nfs/dbraw/zinc/04/45/54/168044554.db2.gz OOILJRFBSHIKRB-JTQLQIEISA-N 1 3 199.298 -0.066 10 0 ABAEHO C[NH2+][C@H](C)C(=O)N1CCCNCC1 54072256 168048716 /nfs/dbraw/zinc/04/87/16/168048716.db2.gz ZESGKPUJTDGXKR-MRVPVSSYSA-N 1 3 185.271 -0.584 10 0 ABAEHO CN[C@H](C)C(=O)NC1CCC([NH3+])CC1 54076958 168048808 /nfs/dbraw/zinc/04/88/08/168048808.db2.gz HFPUKKSDBYGHCB-AFPNSQJFSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[NH2+][C@H](C)C(=O)NC1CCN(C)CC1 54072080 168049091 /nfs/dbraw/zinc/04/90/91/168049091.db2.gz PFOMZNNBHBZMNI-MRVPVSSYSA-N 1 3 199.298 -0.195 10 0 ABAEHO C[NH2+][C@H](C)CC(=O)NCCN(C)C 77273849 168049173 /nfs/dbraw/zinc/04/91/73/168049173.db2.gz KJDYBXXXIYMKRT-MRVPVSSYSA-N 1 3 187.287 -0.338 10 0 ABAEHO CN[C@H](CCO)[C@H]1CCC[NH2+]C1 95075723 168053139 /nfs/dbraw/zinc/05/31/39/168053139.db2.gz LSXODAJWZRNRST-DTWKUNHWSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[NH2+][C@H](CCO)[C@H]1CCCNC1 95075723 168053141 /nfs/dbraw/zinc/05/31/41/168053141.db2.gz LSXODAJWZRNRST-DTWKUNHWSA-N 1 3 172.272 -0.044 10 0 ABAEHO CN[C@H](CCO)[C@@H]1CCC[NH2+]C1 95075721 168053553 /nfs/dbraw/zinc/05/35/53/168053553.db2.gz LSXODAJWZRNRST-RKDXNWHRSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[NH2+][C@H](CCO)[C@@H]1CCCNC1 95075721 168053555 /nfs/dbraw/zinc/05/35/55/168053555.db2.gz LSXODAJWZRNRST-RKDXNWHRSA-N 1 3 172.272 -0.044 10 0 ABAEHO CN[C@H](CCO)C1C[NH2+]C1 95075739 168053634 /nfs/dbraw/zinc/05/36/34/168053634.db2.gz 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/nfs/dbraw/zinc/08/49/40/168084940.db2.gz VIZASKPUZJWKCE-UHFFFAOYSA-N 1 3 174.244 -0.122 10 0 ABAEHO COC(=O)CCN1CC[C@@H](C[NH3+])C1 50249134 168087001 /nfs/dbraw/zinc/08/70/01/168087001.db2.gz CICZOXUDWFWWPH-QMMMGPOBSA-N 1 3 186.255 -0.170 10 0 ABAEHO COC(=O)CCNCCC[NH3+] 51355818 168087206 /nfs/dbraw/zinc/08/72/06/168087206.db2.gz NQNKNOIQFVFNLC-UHFFFAOYSA-N 1 3 160.217 -0.512 10 0 ABAEHO COC(=O)CC[NH2+]C1CCNCC1 38040824 168087481 /nfs/dbraw/zinc/08/74/81/168087481.db2.gz NXULZQWJNZIGQP-UHFFFAOYSA-N 1 3 186.255 -0.109 10 0 ABAEHO COC(=O)CCN1CC[C@H](C[NH3+])C1 50249132 168088166 /nfs/dbraw/zinc/08/81/66/168088166.db2.gz CICZOXUDWFWWPH-MRVPVSSYSA-N 1 3 186.255 -0.170 10 0 ABAEHO COC(=O)C[C@@H](C)NCCC[NH3+] 51355861 168095108 /nfs/dbraw/zinc/09/51/08/168095108.db2.gz UWIOQZLFMUSMPV-SSDOTTSWSA-N 1 3 174.244 -0.124 10 0 ABAEHO COC(=O)C[C@H](C)NCCC[NH3+] 51355859 168096965 /nfs/dbraw/zinc/09/69/65/168096965.db2.gz UWIOQZLFMUSMPV-ZETCQYMHSA-N 1 3 174.244 -0.124 10 0 ABAEHO COC(=O)[C@@H](C)CNCCC[NH3+] 51355852 168105138 /nfs/dbraw/zinc/10/51/38/168105138.db2.gz GKTNJYCHLLNRQW-ZETCQYMHSA-N 1 3 174.244 -0.266 10 0 ABAEHO COC(=O)[C@@H](C)C[NH2+]CCCN 51355852 168105139 /nfs/dbraw/zinc/10/51/39/168105139.db2.gz GKTNJYCHLLNRQW-ZETCQYMHSA-N 1 3 174.244 -0.266 10 0 ABAEHO COC(=O)[C@@H]1C[NH2+]CC[C@@H]1N 39941233 168112049 /nfs/dbraw/zinc/11/20/49/168112049.db2.gz URYGCNLIJAPLFC-RITPCOANSA-N 1 3 158.201 -0.904 10 0 ABAEHO COC(=O)[C@@H]1C[NH2+]CC[C@H]1N 39941235 168112757 /nfs/dbraw/zinc/11/27/57/168112757.db2.gz URYGCNLIJAPLFC-PHDIDXHHSA-N 1 3 158.201 -0.904 10 0 ABAEHO COC(=O)[C@H](C)CNCCC[NH3+] 51355855 168117796 /nfs/dbraw/zinc/11/77/96/168117796.db2.gz GKTNJYCHLLNRQW-SSDOTTSWSA-N 1 3 174.244 -0.266 10 0 ABAEHO COC(=O)[C@H](C)C[NH2+]CCCN 51355855 168117799 /nfs/dbraw/zinc/11/77/99/168117799.db2.gz GKTNJYCHLLNRQW-SSDOTTSWSA-N 1 3 174.244 -0.266 10 0 ABAEHO COC(=O)[C@H]1C[NH2+]CC[C@H]1N 39941236 168122853 /nfs/dbraw/zinc/12/28/53/168122853.db2.gz 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61710139 168338852 /nfs/dbraw/zinc/33/88/52/168338852.db2.gz GZPUXNBWXNFFMQ-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H](CCN)[N@H+]1CC[C@H](O)C1 61710139 168338853 /nfs/dbraw/zinc/33/88/53/168338853.db2.gz GZPUXNBWXNFFMQ-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H](C[NH3+])CC(=O)NCCN(C)C 76581290 168341050 /nfs/dbraw/zinc/34/10/50/168341050.db2.gz KRAAIURDDJOQOR-MRVPVSSYSA-N 1 3 187.287 -0.351 10 0 ABAEHO C[C@@H](C[NH3+])C(=O)N(C)CCN(C)C 77273879 168341491 /nfs/dbraw/zinc/34/14/91/168341491.db2.gz JESJDIAZLHOCCJ-QMMMGPOBSA-N 1 3 187.287 -0.399 10 0 ABAEHO C[C@@H](C[N@H+](C)C1CCNCC1)C(N)=O 36300865 168341589 /nfs/dbraw/zinc/34/15/89/168341589.db2.gz KPNIPJZRBUZTJI-QMMMGPOBSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@@H](C[N@@H+](C)C1CCNCC1)C(N)=O 36300865 168341590 /nfs/dbraw/zinc/34/15/90/168341590.db2.gz KPNIPJZRBUZTJI-QMMMGPOBSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@@H](CN(C)C1CC[NH2+]CC1)C(N)=O 36300865 168341592 /nfs/dbraw/zinc/34/15/92/168341592.db2.gz 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C[C@@H](CN)C[N@@H+](C)C[C@@H](C)C(N)=O 42455882 168342762 /nfs/dbraw/zinc/34/27/62/168342762.db2.gz AAZHCQYQZDGWLI-JGVFFNPUSA-N 1 3 187.287 -0.366 10 0 ABAEHO C[C@@H](C[NH3+])CN(C)C[C@@H](C)C(N)=O 42455882 168342763 /nfs/dbraw/zinc/34/27/63/168342763.db2.gz AAZHCQYQZDGWLI-JGVFFNPUSA-N 1 3 187.287 -0.366 10 0 ABAEHO C[C@@H](C[NH3+])CN(C)C[C@@H](C)O 51818755 168342898 /nfs/dbraw/zinc/34/28/98/168342898.db2.gz FLFBBFDNMZXUHO-JGVFFNPUSA-N 1 3 160.261 -0.106 10 0 ABAEHO C[C@@H](C[NH3+])CN1CC[C@H](O)C1 61710191 168343114 /nfs/dbraw/zinc/34/31/14/168343114.db2.gz FCKCADPOBAWFCA-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@@H](CN)C[N@@H+]1CCC[C@H](C(N)=O)C1 36986739 168343250 /nfs/dbraw/zinc/34/32/50/168343250.db2.gz ZQFQPKLSLHBDDB-IUCAKERBSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@@H](CN)C[N@H+]1CCC[C@H](C(N)=O)C1 36986739 168343252 /nfs/dbraw/zinc/34/32/52/168343252.db2.gz ZQFQPKLSLHBDDB-IUCAKERBSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@@H](C[NH3+])CN1CCC[C@H](C(N)=O)C1 36986739 168343254 /nfs/dbraw/zinc/34/32/54/168343254.db2.gz ZQFQPKLSLHBDDB-IUCAKERBSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@@H](C[NH3+])CN1CCC(C(N)=O)CC1 36986751 168343464 /nfs/dbraw/zinc/34/34/64/168343464.db2.gz XXXVSQQHUWTMCD-QMMMGPOBSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@@H](C[NH3+])CN(C)CCC(N)=O 42455874 168343814 /nfs/dbraw/zinc/34/38/14/168343814.db2.gz RKAPDQDTZFTQKF-ZETCQYMHSA-N 1 3 173.260 -0.612 10 0 ABAEHO C[C@@H](C[NH3+])CN(C)CCOCCO 42456062 168344095 /nfs/dbraw/zinc/34/40/95/168344095.db2.gz NWAGRLRNKCORDP-VIFPVBQESA-N 1 3 190.287 -0.478 10 0 ABAEHO C[C@@H](C[NH3+])N1CCCN(C)CC1 20217705 168344593 /nfs/dbraw/zinc/34/45/93/168344593.db2.gz YXWSDSNMPJKVEI-VIFPVBQESA-N 1 3 171.288 -0.029 10 0 ABAEHO C[C@@H](C[NH3+])OCCN(C)C 52669600 168344764 /nfs/dbraw/zinc/34/47/64/168344764.db2.gz KVIQVLORHAXLQG-ZETCQYMHSA-N 1 3 146.234 -0.088 10 0 ABAEHO C[C@@H](CN)[NH+]1CCC(C(N)=O)CC1 43513327 168344898 /nfs/dbraw/zinc/34/48/98/168344898.db2.gz LJLZNWVILASHAQ-ZETCQYMHSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@@H](CN1CCCC1)NC(N)=[NH2+] 52036093 168346250 /nfs/dbraw/zinc/34/62/50/168346250.db2.gz OEIVEXGTVAJUKG-ZETCQYMHSA-N 1 3 170.260 -0.046 10 0 ABAEHO C[C@@H](CN1CCC([NH3+])CC1)C(N)=O 37116380 168346527 /nfs/dbraw/zinc/34/65/27/168346527.db2.gz DDHJIRIYRAXYEU-ZETCQYMHSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@@H](C[NH+]1CCCC1)NC(=O)[C@H](C)N 49184786 168346606 /nfs/dbraw/zinc/34/66/06/168346606.db2.gz KTZQPNJZRPDDKZ-IUCAKERBSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@@H](CN1CCCC1)NC(=O)CC[NH3+] 49180290 168346818 /nfs/dbraw/zinc/34/68/18/168346818.db2.gz IXDDHMYCVAJQDT-VIFPVBQESA-N 1 3 199.298 -0.064 10 0 ABAEHO C[C@@H](C[N@@H+]1CCC[C@H](N)C1)C(N)=O 41028775 168346944 /nfs/dbraw/zinc/34/69/44/168346944.db2.gz XYIXDTLASCZAJL-YUMQZZPRSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@@H](C[N@H+]1CCC[C@H](N)C1)C(N)=O 41028775 168346945 /nfs/dbraw/zinc/34/69/45/168346945.db2.gz XYIXDTLASCZAJL-YUMQZZPRSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@@H](C[NH+]1CCCC1)NC(=O)[C@@H](C)N 42477020 168347211 /nfs/dbraw/zinc/34/72/11/168347211.db2.gz KTZQPNJZRPDDKZ-DTWKUNHWSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@@H](C[N@@H+]1CCC[C@H](CN)C1)C(N)=O 37227681 168347258 /nfs/dbraw/zinc/34/72/58/168347258.db2.gz MUMKSKMURIGEJI-DTWKUNHWSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@@H](C[N@H+]1CCC[C@H](CN)C1)C(N)=O 37227681 168347260 /nfs/dbraw/zinc/34/72/60/168347260.db2.gz MUMKSKMURIGEJI-DTWKUNHWSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@@H](CN1CCC[C@H](C[NH3+])C1)C(N)=O 37227681 168347261 /nfs/dbraw/zinc/34/72/61/168347261.db2.gz MUMKSKMURIGEJI-DTWKUNHWSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@@H](C[NH+]1CCCC1)NCCC(N)=O 42371686 168347368 /nfs/dbraw/zinc/34/73/68/168347368.db2.gz NDBHCWZRLVLTLQ-VIFPVBQESA-N 1 3 199.298 -0.064 10 0 ABAEHO C[C@@H](CN1C[C@@H]([NH3+])CC1=O)N(C)C 45109281 168348069 /nfs/dbraw/zinc/34/80/69/168348069.db2.gz YQPJZVPUGANWFD-YUMQZZPRSA-N 1 3 185.271 -0.504 10 0 ABAEHO C[C@@H](CNC(=O)[C@H]1CC[NH2+]C1)N(C)C 62115477 168348389 /nfs/dbraw/zinc/34/83/89/168348389.db2.gz 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C[C@@H](N)C(=O)N(C1CC1)[C@@H]1CC[NH2+]C1 308842659 168357654 /nfs/dbraw/zinc/35/76/54/168357654.db2.gz KQHFQZYHMIOZAU-VXNVDRBHSA-N 1 3 197.282 -0.314 10 0 ABAEHO C[C@@H](N)C(=O)N1CCC2(CC([NH3+])C2)C1 95088869 168357682 /nfs/dbraw/zinc/35/76/82/168357682.db2.gz BGZYPMFKBWRDBP-ZNFPMYQNSA-N 1 3 197.282 -0.327 10 0 ABAEHO C[C@@H](N)C(=O)N1CCC2(CC[NH2+]2)CC1 95088913 168358109 /nfs/dbraw/zinc/35/81/09/168358109.db2.gz DTZAUBGSWYRNSM-MRVPVSSYSA-N 1 3 197.282 -0.312 10 0 ABAEHO C[C@@H](N)C(=O)N(C1CC1)[C@H]1CC[NH2+]C1 308842656 168358135 /nfs/dbraw/zinc/35/81/35/168358135.db2.gz KQHFQZYHMIOZAU-APPZFPTMSA-N 1 3 197.282 -0.314 10 0 ABAEHO C[C@@H](N)C(=O)N1CC[C@@]2(CC[NH2+]2)C1 95088911 168358289 /nfs/dbraw/zinc/35/82/89/168358289.db2.gz DKLDYLNFVRHPRH-APPZFPTMSA-N 1 3 183.255 -0.702 10 0 ABAEHO C[C@@H](N)C(=O)N1CCC[C@@H]1C[NH+](C)C 61644918 168358821 /nfs/dbraw/zinc/35/88/21/168358821.db2.gz KQHXASWOXDQUSA-RKDXNWHRSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@@H](N)C(=O)N1CCC([NH+](C)C)CC1 36192221 168359339 /nfs/dbraw/zinc/35/93/39/168359339.db2.gz KYZDNLZVOUGUEZ-MRVPVSSYSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@@H](N)C(=O)N1CC[C@]2(CC[NH2+]2)C1 95088909 168359396 /nfs/dbraw/zinc/35/93/96/168359396.db2.gz DKLDYLNFVRHPRH-VXNVDRBHSA-N 1 3 183.255 -0.702 10 0 ABAEHO C[C@@H]([NH3+])CC(=O)N[C@H]1CCCN(C)C1 40673734 168360436 /nfs/dbraw/zinc/36/04/36/168360436.db2.gz JZLZNDDQUAKMMO-BDAKNGLRSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@@H]([NH3+])CC(=O)N[C@@H]1CCCN(C)C1 40673732 168360921 /nfs/dbraw/zinc/36/09/21/168360921.db2.gz JZLZNDDQUAKMMO-RKDXNWHRSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@@H]([NH3+])CC(=O)NC1CCN(C)CC1 37476185 168360945 /nfs/dbraw/zinc/36/09/45/168360945.db2.gz GBSNCGUOUSCFEA-MRVPVSSYSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@@H]([NH3+])CC(=O)N[C@@H]1CCN(C)C1 42549187 168361192 /nfs/dbraw/zinc/36/11/92/168361192.db2.gz BNUHZOJPAXGFHD-HTQZYQBOSA-N 1 3 185.271 -0.456 10 0 ABAEHO C[C@@H]([NH3+])CC(=O)N[C@H]1CCN(C)C1 42549192 168361232 /nfs/dbraw/zinc/36/12/32/168361232.db2.gz BNUHZOJPAXGFHD-SFYZADRCSA-N 1 3 185.271 -0.456 10 0 ABAEHO C[C@@H]([NH3+])CN1CCNC[C@@](C)(F)C1 334971574 168361835 /nfs/dbraw/zinc/36/18/35/168361835.db2.gz JNUCOSVJZIIRSN-RKDXNWHRSA-N 1 3 189.278 -0.033 10 0 ABAEHO C[C@@H]([NH3+])CNCCCO 95679031 168362196 /nfs/dbraw/zinc/36/21/96/168362196.db2.gz PKPINSQODSMJFH-ZCFIWIBFSA-N 1 3 132.207 -0.694 10 0 ABAEHO C[C@@H]([NH3+])CN1CCNC[C@](C)(F)C1 334971571 168363210 /nfs/dbraw/zinc/36/32/10/168363210.db2.gz JNUCOSVJZIIRSN-BDAKNGLRSA-N 1 3 189.278 -0.033 10 0 ABAEHO C[C@@H]([NH3+])[C@@H](C)NC(=O)C1(N)CCC1 335361677 168366884 /nfs/dbraw/zinc/36/68/84/168366884.db2.gz OVPNBANHGUQFHA-RNFRBKRXSA-N 1 3 185.271 -0.280 10 0 ABAEHO C[C@@H](N)N1CC[NH2+]CC1 39095712 168366916 /nfs/dbraw/zinc/36/69/16/168366916.db2.gz UOTCTDSGHIMHTA-LURJTMIESA-N 1 3 129.207 -0.804 10 0 ABAEHO C[C@@H](NCC(N)=O)C1CC[NH+](C)CC1 37208379 168380776 /nfs/dbraw/zinc/38/07/76/168380776.db2.gz LMPJRNQBGXSOOM-MRVPVSSYSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@@H]([NH2+]C[C@@H]1CCN(C)C1)C(N)=O 37485019 168383658 /nfs/dbraw/zinc/38/36/58/168383658.db2.gz BOQPAMPKPIKKJH-SFYZADRCSA-N 1 3 185.271 -0.599 10 0 ABAEHO C[C@@H]([NH2+]C[C@H]1CCN(C)C1)C(N)=O 37485021 168384644 /nfs/dbraw/zinc/38/46/44/168384644.db2.gz BOQPAMPKPIKKJH-HTQZYQBOSA-N 1 3 185.271 -0.599 10 0 ABAEHO C[C@@H](O)C[N@@H+]1CCCNCC1 37687672 168390621 /nfs/dbraw/zinc/39/06/21/168390621.db2.gz BPRCYAJNPOKFQE-MRVPVSSYSA-N 1 3 158.245 -0.338 10 0 ABAEHO C[C@@H](O)C[N@H+]1CCCNCC1 37687672 168390622 /nfs/dbraw/zinc/39/06/22/168390622.db2.gz BPRCYAJNPOKFQE-MRVPVSSYSA-N 1 3 158.245 -0.338 10 0 ABAEHO C[C@@H](O)CN(CCC[NH3+])C[C@@H](C)O 104393801 168391671 /nfs/dbraw/zinc/39/16/71/168391671.db2.gz FYYUTGDAKCRTMZ-RKDXNWHRSA-N 1 3 190.287 -0.601 10 0 ABAEHO C[C@@H](O)CNC1CC[NH2+]CC1 38040847 168393701 /nfs/dbraw/zinc/39/37/01/168393701.db2.gz TXSDSLXLMYEYGN-SSDOTTSWSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[C@@H](O)C[NH2+]C1CCNCC1 38040847 168393704 /nfs/dbraw/zinc/39/37/04/168393704.db2.gz TXSDSLXLMYEYGN-SSDOTTSWSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[C@@H](O)CNCCC[NH3+] 38301406 168394937 /nfs/dbraw/zinc/39/49/37/168394937.db2.gz RRFCKDPJVCKSJN-ZCFIWIBFSA-N 1 3 132.207 -0.694 10 0 ABAEHO C[C@@H](O)C[NH2+]CCCN 38301406 168394940 /nfs/dbraw/zinc/39/49/40/168394940.db2.gz RRFCKDPJVCKSJN-ZCFIWIBFSA-N 1 3 132.207 -0.694 10 0 ABAEHO C[C@@H]1C[NH2+]CCN1CCN(C)C 41168492 168457232 /nfs/dbraw/zinc/45/72/32/168457232.db2.gz HHGRSVULWMMZKN-SECBINFHSA-N 1 3 171.288 -0.158 10 0 ABAEHO C[C@H](N)C(=O)N1CCC2(CC[NH2+]2)CC1 95088912 168541951 /nfs/dbraw/zinc/54/19/51/168541951.db2.gz DTZAUBGSWYRNSM-QMMMGPOBSA-N 1 3 197.282 -0.312 10 0 ABAEHO C[C@H](N)C(=O)N(C1CC1)[C@H]1CC[NH2+]C1 308842657 168542716 /nfs/dbraw/zinc/54/27/16/168542716.db2.gz KQHFQZYHMIOZAU-CBAPKCEASA-N 1 3 197.282 -0.314 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)NC(=O)C1(N)CCC1 335361675 168552407 /nfs/dbraw/zinc/55/24/07/168552407.db2.gz OVPNBANHGUQFHA-NKWVEPMBSA-N 1 3 185.271 -0.280 10 0 ABAEHO Cn1c(N)nc2c1CC[C@@H]([NH3+])C2 76122434 169032031 /nfs/dbraw/zinc/03/20/31/169032031.db2.gz WTMOIWFVRKSXCQ-RXMQYKEDSA-N 1 3 166.228 -0.182 10 0 ABAEHO Cn1c(N)nc2c1CC[C@H]([NH3+])C2 76122436 169032320 /nfs/dbraw/zinc/03/23/20/169032320.db2.gz WTMOIWFVRKSXCQ-YFKPBYRVSA-N 1 3 166.228 -0.182 10 0 ABAEHO Cn1c(CN)ccc1C(N)=[NH2+] 39080297 169033217 /nfs/dbraw/zinc/03/32/17/169033217.db2.gz YELNAWCFMHWAQG-UHFFFAOYSA-N 1 3 152.201 -0.232 10 0 in-vitro ABAEHO Cn1cc(CN)cc1C(N)=[NH2+] 39080274 169038457 /nfs/dbraw/zinc/03/84/57/169038457.db2.gz DOVCUCQMMYPADA-UHFFFAOYSA-N 1 3 152.201 -0.232 10 0 in-vitro ABAEHO Cn1ccnc1NCC[NH3+] 50605482 169051340 /nfs/dbraw/zinc/05/13/40/169051340.db2.gz DBGJJIBGDSWXRI-UHFFFAOYSA-N 1 3 140.190 -0.209 10 0 ABAEHO Cn1ccnc1N[C@@H]1C[C@H]1[NH3+] 50606768 169053344 /nfs/dbraw/zinc/05/33/44/169053344.db2.gz KVUGKAXBGZWIPU-PHDIDXHHSA-N 1 3 152.201 -0.068 10 0 ABAEHO Cn1ccnc1N[C@H]1C[C@@H]1[NH3+] 50606766 169054021 /nfs/dbraw/zinc/05/40/21/169054021.db2.gz KVUGKAXBGZWIPU-WDSKDSINSA-N 1 3 152.201 -0.068 10 0 ABAEHO Cn1ccnc1N[C@@H]1C[C@@H]1[NH3+] 50606762 169054122 /nfs/dbraw/zinc/05/41/22/169054122.db2.gz KVUGKAXBGZWIPU-NTSWFWBYSA-N 1 3 152.201 -0.068 10 0 ABAEHO Cn1ccnc1N[C@H]1C[C@H]1[NH3+] 50606771 169054188 /nfs/dbraw/zinc/05/41/88/169054188.db2.gz KVUGKAXBGZWIPU-RITPCOANSA-N 1 3 152.201 -0.068 10 0 ABAEHO Cn1cnc(O)c1CC[NH3+] 82410024 169055715 /nfs/dbraw/zinc/05/57/15/169055715.db2.gz SOWCZONERMWUNO-UHFFFAOYSA-N 1 3 141.174 -0.373 10 0 ABAEHO NC(=O)CCN1CC[C@H](C[NH3+])C1 50249120 169216527 /nfs/dbraw/zinc/21/65/27/169216527.db2.gz GCTMQASYMMMEMW-SSDOTTSWSA-N 1 3 171.244 -0.858 10 0 ABAEHO NC[C@H]1CC[N@H+](CCC(N)=O)C1 50249120 169216528 /nfs/dbraw/zinc/21/65/28/169216528.db2.gz GCTMQASYMMMEMW-SSDOTTSWSA-N 1 3 171.244 -0.858 10 0 ABAEHO NC[C@H]1CC[N@@H+](CCC(N)=O)C1 50249120 169216529 /nfs/dbraw/zinc/21/65/29/169216529.db2.gz GCTMQASYMMMEMW-SSDOTTSWSA-N 1 3 171.244 -0.858 10 0 ABAEHO NC1(C(=O)N[C@H]2CCC[C@@H]2C[NH3+])CC1 307563912 169216691 /nfs/dbraw/zinc/21/66/91/169216691.db2.gz AXFYOPVSCSVQCP-SFYZADRCSA-N 1 3 197.282 -0.279 10 0 ABAEHO NC(=[NH2+])CCN1CCC[C@@H](O)C1 42468716 169135931 /nfs/dbraw/zinc/13/59/31/169135931.db2.gz UKICYCDMTJYFIY-SSDOTTSWSA-N 1 3 171.244 -0.231 10 0 ABAEHO NC(=[NH2+])CCN1CCC(O)CC1 19427375 169136126 /nfs/dbraw/zinc/13/61/26/169136126.db2.gz KEPFMHNWJQGVNL-UHFFFAOYSA-N 1 3 171.244 -0.231 10 0 ABAEHO NC(=[NH2+])CC1=NCCN1 39132844 169137037 /nfs/dbraw/zinc/13/70/37/169137037.db2.gz BFUJVVPREVZEIP-UHFFFAOYSA-N 1 3 126.163 -0.686 10 0 ABAEHO NC(=[NH2+])N1CCCNCC1 34291010 169138578 /nfs/dbraw/zinc/13/85/78/169138578.db2.gz PJTQIRFZJBCZCQ-UHFFFAOYSA-N 1 3 142.206 -0.825 10 0 ABAEHO NC(=[NH2+])N[C@@H]1CCN2CCC[C@@H]12 52035869 169139164 /nfs/dbraw/zinc/13/91/64/169139164.db2.gz WDRKZWBJGZGWAC-RQJHMYQMSA-N 1 3 168.244 -0.294 10 0 ABAEHO NC(=[NH2+])N[C@@H]1CCN2CCC[C@H]12 52035865 169139193 /nfs/dbraw/zinc/13/91/93/169139193.db2.gz WDRKZWBJGZGWAC-RNFRBKRXSA-N 1 3 168.244 -0.294 10 0 ABAEHO N=C(N)c1ccc(C[NH3+])cn1 39050135 169140561 /nfs/dbraw/zinc/14/05/61/169140561.db2.gz KRJYNSDBZXLOBC-UHFFFAOYSA-N 1 3 150.185 -0.176 10 0 ABAEHO N=C(N)c1cnccc1C(N)=[NH2+] 1444914 169140683 /nfs/dbraw/zinc/14/06/83/169140683.db2.gz ARGKDCVAQOULMD-UHFFFAOYSA-N 1 3 163.184 -0.350 10 0 ABAEHO NCc1ccc(C(N)=[NH2+])cn1 39050136 169141711 /nfs/dbraw/zinc/14/17/11/169141711.db2.gz OXGIAKSRHGZVFV-UHFFFAOYSA-N 1 3 150.185 -0.176 10 0 ABAEHO N=CNC(=[NH2+])N1CCOCC1 21983735 169144862 /nfs/dbraw/zinc/14/48/62/169144862.db2.gz HPHFVAGCBRRGSH-UHFFFAOYSA-N 1 3 156.189 -0.550 10 0 ABAEHO [NH2+]=CCN1CCNCC1 39120697 169145452 /nfs/dbraw/zinc/14/54/52/169145452.db2.gz DZCFEGFIXJLAHW-UHFFFAOYSA-N 1 3 127.191 -0.459 10 0 ABAEHO NC(=O)CCC[NH2+]C1CCNCC1 38041460 169147416 /nfs/dbraw/zinc/14/74/16/169147416.db2.gz OUSRKBRRABPMNI-UHFFFAOYSA-N 1 3 185.271 -0.407 10 0 ABAEHO NC(=O)CCCNC1CC[NH2+]CC1 38041460 169147417 /nfs/dbraw/zinc/14/74/17/169147417.db2.gz OUSRKBRRABPMNI-UHFFFAOYSA-N 1 3 185.271 -0.407 10 0 ABAEHO NC(=O)CC[NH2+]C1CCNCC1 38040862 169148670 /nfs/dbraw/zinc/14/86/70/169148670.db2.gz KNYYNJJNIFADFU-UHFFFAOYSA-N 1 3 171.244 -0.797 10 0 ABAEHO NC(=O)CCNCCC[NH+]1CCCC1 42211150 169148987 /nfs/dbraw/zinc/14/89/87/169148987.db2.gz WSQNBTVTAFKZQB-UHFFFAOYSA-N 1 3 199.298 -0.063 10 0 ABAEHO NC(=O)CC[NH2+]CCCN1CCCC1 42211150 169148989 /nfs/dbraw/zinc/14/89/89/169148989.db2.gz WSQNBTVTAFKZQB-UHFFFAOYSA-N 1 3 199.298 -0.063 10 0 ABAEHO NC(=O)CC[N@@H+]1CCCNCC1 36925649 169149457 /nfs/dbraw/zinc/14/94/57/169149457.db2.gz LLNXPTYZRXZESX-UHFFFAOYSA-N 1 3 171.244 -0.843 10 0 ABAEHO NC(=O)CC[N@H+]1CCCNCC1 36925649 169149458 /nfs/dbraw/zinc/14/94/58/169149458.db2.gz LLNXPTYZRXZESX-UHFFFAOYSA-N 1 3 171.244 -0.843 10 0 ABAEHO NC(=O)CCN1[C@H]2CC[C@@H]1CC([NH3+])C2 40750384 169149640 /nfs/dbraw/zinc/14/96/40/169149640.db2.gz OYTRORFHIFKUSH-CBLAIPOGSA-N 1 3 197.282 -0.184 10 0 ABAEHO NC(=O)CC[N@@H+]1[C@H]2CC[C@@H]1CC(N)C2 40750384 169149642 /nfs/dbraw/zinc/14/96/42/169149642.db2.gz OYTRORFHIFKUSH-CBLAIPOGSA-N 1 3 197.282 -0.184 10 0 ABAEHO NC(=O)CC[N@H+]1[C@H]2CC[C@@H]1CC(N)C2 40750384 169149644 /nfs/dbraw/zinc/14/96/44/169149644.db2.gz OYTRORFHIFKUSH-CBLAIPOGSA-N 1 3 197.282 -0.184 10 0 ABAEHO [NH3+]C[C@H]1CNCCCO1 38864370 169216914 /nfs/dbraw/zinc/21/69/14/169216914.db2.gz LNZDTNYAFIUEPU-LURJTMIESA-N 1 3 130.191 -0.676 10 0 ABAEHO NC1[C@@H]2C[NH2+]C[C@H]12 2528529 169173412 /nfs/dbraw/zinc/17/34/12/169173412.db2.gz MNUHYQZBNHDABI-NGQZWQHPSA-N 1 3 98.149 -0.837 10 0 ABAEHO [NH3+]C1C[C@@H]2CC[C@H](C1)N2CCO 40750107 169173704 /nfs/dbraw/zinc/17/37/04/169173704.db2.gz UFJYUPVEULMNKC-CBLAIPOGSA-N 1 3 170.256 -0.067 10 0 ABAEHO NCC(=O)N1CC[C@@]2(CC[C@H]([NH3+])C2)C1 95077503 169174864 /nfs/dbraw/zinc/17/48/64/169174864.db2.gz VFFVIOHSBTZMFW-WCBMZHEXSA-N 1 3 197.282 -0.325 10 0 ABAEHO NCC(=O)N1CC[C@@]2(CC[C@@H]([NH3+])C2)C1 95077501 169175092 /nfs/dbraw/zinc/17/50/92/169175092.db2.gz VFFVIOHSBTZMFW-PSASIEDQSA-N 1 3 197.282 -0.325 10 0 ABAEHO NCC(=O)N1CC[C@]2(CC[C@@H]([NH3+])C2)C1 95077502 169175203 /nfs/dbraw/zinc/17/52/03/169175203.db2.gz VFFVIOHSBTZMFW-SCZZXKLOSA-N 1 3 197.282 -0.325 10 0 ABAEHO NCC(=O)N1CC[C@]2(CC[C@H]([NH3+])C2)C1 95077504 169175238 /nfs/dbraw/zinc/17/52/38/169175238.db2.gz VFFVIOHSBTZMFW-WPRPVWTQSA-N 1 3 197.282 -0.325 10 0 ABAEHO [NH3+]CCC(=O)N[C@@H]1CN2CCC1CC2 19258306 169178642 /nfs/dbraw/zinc/17/86/42/169178642.db2.gz DNZJCTILJRHBSS-SECBINFHSA-N 1 3 197.282 -0.454 10 0 ABAEHO [NH3+]CCC(=O)N[C@H]1CN2CCC1CC2 19258308 169178763 /nfs/dbraw/zinc/17/87/63/169178763.db2.gz DNZJCTILJRHBSS-VIFPVBQESA-N 1 3 197.282 -0.454 10 0 ABAEHO NC(=O)[C@H]1CCCN1CCCC[NH3+] 20294517 169180125 /nfs/dbraw/zinc/18/01/25/169180125.db2.gz BRRBFAIOWRCZTP-MRVPVSSYSA-N 1 3 185.271 -0.325 10 0 ABAEHO NC(=O)[C@@H]1CCCN1CCCC[NH3+] 20294520 169180241 /nfs/dbraw/zinc/18/02/41/169180241.db2.gz BRRBFAIOWRCZTP-QMMMGPOBSA-N 1 3 185.271 -0.325 10 0 ABAEHO [NH3+]CCCCN1CCCNC1 75543269 169180677 /nfs/dbraw/zinc/18/06/77/169180677.db2.gz DZIUYPHPZLFPIH-UHFFFAOYSA-N 1 3 157.261 -0.022 10 0 ABAEHO [NH3+]CCCCN1CCNC(=O)CC1 62099972 169180882 /nfs/dbraw/zinc/18/08/82/169180882.db2.gz HKSQUZHBNMSINW-UHFFFAOYSA-N 1 3 185.271 -0.453 10 0 ABAEHO [NH3+]CCCC(=O)N1CCCNCC1 35738379 169181079 /nfs/dbraw/zinc/18/10/79/169181079.db2.gz VLHXRGDPKCUMMP-UHFFFAOYSA-N 1 3 185.271 -0.453 10 0 ABAEHO N[C@@H](CCCC[NH3+])C(=O)N1CCC1 13529444 169182092 /nfs/dbraw/zinc/18/20/92/169182092.db2.gz CSNYGCWOYARQJR-QMMMGPOBSA-N 1 3 185.271 -0.325 10 0 ABAEHO N[C@H](CCCC[NH3+])C(=O)N1CCC1 27558531 169182147 /nfs/dbraw/zinc/18/21/47/169182147.db2.gz CSNYGCWOYARQJR-MRVPVSSYSA-N 1 3 185.271 -0.325 10 0 ABAEHO NCCC[NH2+][C@H]1CCC[C@@H]1O 51355904 169183098 /nfs/dbraw/zinc/18/30/98/169183098.db2.gz YOGKWXRERXFKBQ-YUMQZZPRSA-N 1 3 158.245 -0.162 10 0 ABAEHO [NH3+]CCCN[C@H]1CCC[C@@H]1O 51355904 169183099 /nfs/dbraw/zinc/18/30/99/169183099.db2.gz YOGKWXRERXFKBQ-YUMQZZPRSA-N 1 3 158.245 -0.162 10 0 ABAEHO NCCC[NH2+]C1CCS(=O)CC1 42353677 169183120 /nfs/dbraw/zinc/18/31/20/169183120.db2.gz APCVHKAGZNDXBA-UHFFFAOYSA-N 1 3 190.312 -0.164 10 0 ABAEHO [NH3+]CCCNC1CCS(=O)CC1 42353677 169183121 /nfs/dbraw/zinc/18/31/21/169183121.db2.gz APCVHKAGZNDXBA-UHFFFAOYSA-N 1 3 190.312 -0.164 10 0 ABAEHO [NH3+]CCCNC(=O)[C@H]1CCCCN1 41664817 169183430 /nfs/dbraw/zinc/18/34/30/169183430.db2.gz HNFBSIGPOHZFJI-MRVPVSSYSA-N 1 3 185.271 -0.407 10 0 ABAEHO NCCC[NH2+][C@H]1CCC[C@H]1O 51355900 169183495 /nfs/dbraw/zinc/18/34/95/169183495.db2.gz YOGKWXRERXFKBQ-JGVFFNPUSA-N 1 3 158.245 -0.162 10 0 ABAEHO [NH3+]CCCN[C@H]1CCC[C@H]1O 51355900 169183496 /nfs/dbraw/zinc/18/34/96/169183496.db2.gz YOGKWXRERXFKBQ-JGVFFNPUSA-N 1 3 158.245 -0.162 10 0 ABAEHO NC1(C(=O)NCCC[NH3+])CCCC1 41067077 169183525 /nfs/dbraw/zinc/18/35/25/169183525.db2.gz JECBZUSZYIEBRW-UHFFFAOYSA-N 1 3 185.271 -0.277 10 0 ABAEHO [NH3+]CCCNC(=O)[C@@H]1CCCCN1 41664811 169183559 /nfs/dbraw/zinc/18/35/59/169183559.db2.gz HNFBSIGPOHZFJI-QMMMGPOBSA-N 1 3 185.271 -0.407 10 0 ABAEHO [NH3+]CCCNC[C@@H](O)Cn1cccn1 51356031 169183746 /nfs/dbraw/zinc/18/37/46/169183746.db2.gz JSVVNKYUKFPSCR-SECBINFHSA-N 1 3 198.270 -0.818 10 0 ABAEHO [NH3+]CCCNCCN1CCOCC1 41620028 169183817 /nfs/dbraw/zinc/18/38/17/169183817.db2.gz WBJJCGUGRVBOGF-UHFFFAOYSA-N 1 3 187.287 -0.743 10 0 ABAEHO NCCC[NH2+][C@@H]1CCC[C@@H]1O 51355906 169184000 /nfs/dbraw/zinc/18/40/00/169184000.db2.gz YOGKWXRERXFKBQ-SFYZADRCSA-N 1 3 158.245 -0.162 10 0 ABAEHO [NH3+]CCCN[C@@H]1CCC[C@@H]1O 51355906 169184001 /nfs/dbraw/zinc/18/40/01/169184001.db2.gz YOGKWXRERXFKBQ-SFYZADRCSA-N 1 3 158.245 -0.162 10 0 ABAEHO [NH3+]CCCNC(=O)CNC1CC1 41043492 169184053 /nfs/dbraw/zinc/18/40/53/169184053.db2.gz NKJAUTRPKVWZAG-UHFFFAOYSA-N 1 3 171.244 -0.797 10 0 ABAEHO N[C@@H](CCC[NH3+])C(=O)N1CC[C@@H]2C[C@@H]21 28824935 169184378 /nfs/dbraw/zinc/18/43/78/169184378.db2.gz ZYRUXFNFWLBSEB-VGMNWLOBSA-N 1 3 197.282 -0.327 10 0 ABAEHO [NH3+]CCC[C@H]1COCCN1 34414129 169184778 /nfs/dbraw/zinc/18/47/78/169184778.db2.gz PFDDBXPXNRGYDV-ZETCQYMHSA-N 1 3 144.218 -0.286 10 0 ABAEHO [NH3+]CCC[C@@H]1CNCCO1 33650433 169184824 /nfs/dbraw/zinc/18/48/24/169184824.db2.gz OETNGFVFDOSLHW-SSDOTTSWSA-N 1 3 144.218 -0.286 10 0 ABAEHO N[C@@H](CCC[NH3+])C(=O)N1CCCC1 40862118 169185011 /nfs/dbraw/zinc/18/50/11/169185011.db2.gz FRTHWUXWVSZWGG-QMMMGPOBSA-N 1 3 185.271 -0.325 10 0 ABAEHO [NH3+]CCC[C@H]1CNCCO1 33650434 169185033 /nfs/dbraw/zinc/18/50/33/169185033.db2.gz OETNGFVFDOSLHW-ZETCQYMHSA-N 1 3 144.218 -0.286 10 0 ABAEHO [NH3+]CCC[C@@H]1COCCN1 34414131 169185432 /nfs/dbraw/zinc/18/54/32/169185432.db2.gz PFDDBXPXNRGYDV-SSDOTTSWSA-N 1 3 144.218 -0.286 10 0 ABAEHO NCCN1C=[NH+]CC1 5134068 169186660 /nfs/dbraw/zinc/18/66/60/169186660.db2.gz HUVYLRHAZAEUHY-UHFFFAOYSA-N 1 3 113.164 -0.711 10 0 ABAEHO Nc1cncn1CCC[NH3+] 39078634 169187639 /nfs/dbraw/zinc/18/76/39/169187639.db2.gz LRBGRMNMAYFMKX-UHFFFAOYSA-N 1 3 140.190 -0.186 10 0 ABAEHO [NH3+]CCNC(=O)CN1C[C@H]2CC[C@@H]1C2 49715999 169188283 /nfs/dbraw/zinc/18/82/83/169188283.db2.gz RZWFWTXLIHEFNT-DTWKUNHWSA-N 1 3 197.282 -0.454 10 0 ABAEHO [NH3+]CCN1CCN(CC2CC2)CC1 19933473 169188583 /nfs/dbraw/zinc/18/85/83/169188583.db2.gz SJRBYUAUOGIYEN-UHFFFAOYSA-N 1 3 183.299 -0.027 10 0 ABAEHO [NH3+]CCNC(=O)CN1CCCCCC1 40605514 169188799 /nfs/dbraw/zinc/18/87/99/169188799.db2.gz ODKSTCDIGBULHD-UHFFFAOYSA-N 1 3 199.298 -0.063 10 0 ABAEHO NCCNC1=[NH+]CCS1 3603184 169189181 /nfs/dbraw/zinc/18/91/81/169189181.db2.gz NKTYQPVWBSIWOS-UHFFFAOYSA-N 1 3 145.231 -0.363 10 0 ABAEHO [NH3+]CCN[C@H]1CCC[C@H]1O 50523320 169189481 /nfs/dbraw/zinc/18/94/81/169189481.db2.gz JLLCOSVCJLDMHE-NKWVEPMBSA-N 1 3 144.218 -0.552 10 0 ABAEHO NCC[NH2+][C@@H]1CCN(C2CC2)C1 44679387 169189558 /nfs/dbraw/zinc/18/95/58/169189558.db2.gz NLFZPXVHWMHAKS-MRVPVSSYSA-N 1 3 169.272 -0.229 10 0 ABAEHO [NH3+]CCN[C@@H]1CCN(C2CC2)C1 44679387 169189559 /nfs/dbraw/zinc/18/95/59/169189559.db2.gz NLFZPXVHWMHAKS-MRVPVSSYSA-N 1 3 169.272 -0.229 10 0 ABAEHO NCC[NH2+][C@H]1CCN(C2CC2)C1 44679385 169189611 /nfs/dbraw/zinc/18/96/11/169189611.db2.gz NLFZPXVHWMHAKS-QMMMGPOBSA-N 1 3 169.272 -0.229 10 0 ABAEHO [NH3+]CCN[C@H]1CCN(C2CC2)C1 44679385 169189613 /nfs/dbraw/zinc/18/96/13/169189613.db2.gz NLFZPXVHWMHAKS-QMMMGPOBSA-N 1 3 169.272 -0.229 10 0 ABAEHO NCC[NH2+]CCCN1CCOCC1 49474588 169189641 /nfs/dbraw/zinc/18/96/41/169189641.db2.gz FMCUXHQOXUJTPJ-UHFFFAOYSA-N 1 3 187.287 -0.743 10 0 ABAEHO [NH3+]CCNCCCN1CCOCC1 49474588 169189644 /nfs/dbraw/zinc/18/96/44/169189644.db2.gz FMCUXHQOXUJTPJ-UHFFFAOYSA-N 1 3 187.287 -0.743 10 0 ABAEHO [NH3+]CCN[C@H]1CCC[C@@H]1O 50523323 169189782 /nfs/dbraw/zinc/18/97/82/169189782.db2.gz JLLCOSVCJLDMHE-BQBZGAKWSA-N 1 3 144.218 -0.552 10 0 ABAEHO [NH3+]CCN[C@@H]1CCC[C@@H]1O 50523325 169189853 /nfs/dbraw/zinc/18/98/53/169189853.db2.gz JLLCOSVCJLDMHE-RQJHMYQMSA-N 1 3 144.218 -0.552 10 0 ABAEHO [NH3+]CCN[C@@H]1CCC[C@H]1O 50523322 169190942 /nfs/dbraw/zinc/19/09/42/169190942.db2.gz JLLCOSVCJLDMHE-RNFRBKRXSA-N 1 3 144.218 -0.552 10 0 ABAEHO NCC[NH2+]CCN1CCCC1 22591328 169191149 /nfs/dbraw/zinc/19/11/49/169191149.db2.gz HKGTYLFPPIRQMM-UHFFFAOYSA-N 1 3 157.261 -0.370 10 0 ABAEHO [NH3+]CC[C@@H](O)CNCc1cccnc1 71507208 169193008 /nfs/dbraw/zinc/19/30/08/169193008.db2.gz TWNQPLXGWRRZTQ-SNVBAGLBSA-N 1 3 195.266 -0.119 10 0 ABAEHO [NH3+]CC[C@@H](O)CNCc1ccncc1 71507210 169193029 /nfs/dbraw/zinc/19/30/29/169193029.db2.gz GJVCKUJEIMJRCC-SNVBAGLBSA-N 1 3 195.266 -0.119 10 0 ABAEHO NCC[C@@H](CO)[NH+]1CCCC1 82405630 169193290 /nfs/dbraw/zinc/19/32/90/169193290.db2.gz BVGGYSYNFPXRNQ-QMMMGPOBSA-N 1 3 158.245 -0.208 10 0 ABAEHO [NH3+]CC[C@@H](O)CNCc1ccccn1 71507206 169193316 /nfs/dbraw/zinc/19/33/16/169193316.db2.gz DGHWXEHBNFPRKP-SNVBAGLBSA-N 1 3 195.266 -0.119 10 0 ABAEHO [NH3+]CC[C@H](O)CNCc1ccncc1 71507211 169194032 /nfs/dbraw/zinc/19/40/32/169194032.db2.gz GJVCKUJEIMJRCC-JTQLQIEISA-N 1 3 195.266 -0.119 10 0 ABAEHO [NH3+]CC[C@H](O)CNCc1cccnc1 71507209 169194224 /nfs/dbraw/zinc/19/42/24/169194224.db2.gz TWNQPLXGWRRZTQ-JTQLQIEISA-N 1 3 195.266 -0.119 10 0 ABAEHO [NH3+]CC[C@@H]1CN2CCN1CC2 39113450 169194384 /nfs/dbraw/zinc/19/43/84/169194384.db2.gz KMPHSNMEZJEBEV-MRVPVSSYSA-N 1 3 155.245 -0.665 10 0 ABAEHO [NH3+]CC[C@H](O)CNCc1ccccn1 71507207 169194657 /nfs/dbraw/zinc/19/46/57/169194657.db2.gz DGHWXEHBNFPRKP-JTQLQIEISA-N 1 3 195.266 -0.119 10 0 ABAEHO NCC[C@H](CO)[NH+]1CCCC1 82405631 169194799 /nfs/dbraw/zinc/19/47/99/169194799.db2.gz BVGGYSYNFPXRNQ-MRVPVSSYSA-N 1 3 158.245 -0.208 10 0 ABAEHO [NH3+]CC[C@H]1CN2CCN1CC2 39113449 169195503 /nfs/dbraw/zinc/19/55/03/169195503.db2.gz KMPHSNMEZJEBEV-QMMMGPOBSA-N 1 3 155.245 -0.665 10 0 ABAEHO Nc1cc(N)nc(CC[NH3+])c1 95767715 169196365 /nfs/dbraw/zinc/19/63/65/169196365.db2.gz OZDMYEFZAGRDPL-UHFFFAOYSA-N 1 3 152.201 -0.253 10 0 ABAEHO NCC[n+]1ccccc1 35904708 169196697 /nfs/dbraw/zinc/19/66/97/169196697.db2.gz LETZPVMNOGITER-UHFFFAOYSA-N 1 3 123.179 -0.067 10 0 ABAEHO Nc1cc(CC[NH3+])cc(N)n1 95768079 169197218 /nfs/dbraw/zinc/19/72/18/169197218.db2.gz BTDVHDAVFLKXQA-UHFFFAOYSA-N 1 3 152.201 -0.253 10 0 ABAEHO [NH3+]CCc1ccc(=O)n2c1NCC2 105710120 169198059 /nfs/dbraw/zinc/19/80/59/169198059.db2.gz GMAGJZAHMIYIJO-UHFFFAOYSA-N 1 3 179.223 -0.225 10 0 ABAEHO [NH3+]CCc1nc2c([nH]1)CNCC2 45820783 169200239 /nfs/dbraw/zinc/20/02/39/169200239.db2.gz GMILKLKALAEXHG-UHFFFAOYSA-N 1 3 166.228 -0.443 10 0 ABAEHO [NH3+]CCc1nnc([C@@H]2CCCN2)o1 83340695 169200306 /nfs/dbraw/zinc/20/03/06/169200306.db2.gz ZKCROWPSYNONGN-LURJTMIESA-N 1 3 182.227 -0.005 10 0 ABAEHO [NH3+]CCc1nnc([C@H]2CCCN2)o1 83340698 169200882 /nfs/dbraw/zinc/20/08/82/169200882.db2.gz ZKCROWPSYNONGN-ZCFIWIBFSA-N 1 3 182.227 -0.005 10 0 ABAEHO NCCn1c2c([nH]c1=O)C[C@@H]([NH3+])CC2 76122310 169201194 /nfs/dbraw/zinc/20/11/94/169201194.db2.gz UQORNCIIVDZPAQ-LURJTMIESA-N 1 3 196.254 -0.637 10 0 ABAEHO NCCn1c2c([nH]c1=O)C[C@H]([NH3+])CC2 76122312 169201568 /nfs/dbraw/zinc/20/15/68/169201568.db2.gz UQORNCIIVDZPAQ-ZCFIWIBFSA-N 1 3 196.254 -0.637 10 0 ABAEHO NC[C@@H]([NH3+])Cn1ccnc1 19365393 169202332 /nfs/dbraw/zinc/20/23/32/169202332.db2.gz YGGNBDCEDZFKDN-ZCFIWIBFSA-N 1 3 140.190 -0.831 10 0 ABAEHO N[C@H](C[NH3+])[C@H]1CCOC1 35677020 169202490 /nfs/dbraw/zinc/20/24/90/169202490.db2.gz ITIKSJYHFDENAQ-NTSWFWBYSA-N 1 3 130.191 -0.691 10 0 ABAEHO [NH3+]C[C@@H](O)CN1CCCSCC1 42443828 169203352 /nfs/dbraw/zinc/20/33/52/169203352.db2.gz ZERDJQIJNRDPMY-MRVPVSSYSA-N 1 3 190.312 -0.255 10 0 ABAEHO NC[C@@H](O)C[N@@H+]1CCCSCC1 42443828 169203354 /nfs/dbraw/zinc/20/33/54/169203354.db2.gz ZERDJQIJNRDPMY-MRVPVSSYSA-N 1 3 190.312 -0.255 10 0 ABAEHO NC[C@@H](O)C[N@H+]1CCCSCC1 42443828 169203356 /nfs/dbraw/zinc/20/33/56/169203356.db2.gz ZERDJQIJNRDPMY-MRVPVSSYSA-N 1 3 190.312 -0.255 10 0 ABAEHO N[C@H](C[NH3+])C1CCOCC1 52177012 169203575 /nfs/dbraw/zinc/20/35/75/169203575.db2.gz NICZSBTUYWVCJI-SSDOTTSWSA-N 1 3 144.218 -0.301 10 0 ABAEHO N[C@H](C[NH3+])[C@@H]1CCOC1 35677019 169203625 /nfs/dbraw/zinc/20/36/25/169203625.db2.gz ITIKSJYHFDENAQ-PHDIDXHHSA-N 1 3 130.191 -0.691 10 0 ABAEHO NC[C@@H](O)C[NH2+]C1CC1 71495213 169205238 /nfs/dbraw/zinc/20/52/38/169205238.db2.gz UVLCZJIRSQALIW-ZCFIWIBFSA-N 1 3 130.191 -0.942 10 0 ABAEHO [NH3+]C[C@@H](O)CNC1CC1 71495213 169205240 /nfs/dbraw/zinc/20/52/40/169205240.db2.gz UVLCZJIRSQALIW-ZCFIWIBFSA-N 1 3 130.191 -0.942 10 0 ABAEHO NC1(C(=O)N[C@@H]2CCC[C@H]2C[NH3+])CC1 307563911 169207788 /nfs/dbraw/zinc/20/77/88/169207788.db2.gz AXFYOPVSCSVQCP-JGVFFNPUSA-N 1 3 197.282 -0.279 10 0 ABAEHO [NH3+]C[C@@H]1CCN(CCCO)C1 50248202 169207892 /nfs/dbraw/zinc/20/78/92/169207892.db2.gz KFIOIQFGFFIDCZ-QMMMGPOBSA-N 1 3 158.245 -0.351 10 0 ABAEHO NC[C@@H]1CC[N@H+](CCCO)C1 50248202 169207894 /nfs/dbraw/zinc/20/78/94/169207894.db2.gz KFIOIQFGFFIDCZ-QMMMGPOBSA-N 1 3 158.245 -0.351 10 0 ABAEHO NC[C@@H]1CC[N@@H+](CCCO)C1 50248202 169207895 /nfs/dbraw/zinc/20/78/95/169207895.db2.gz KFIOIQFGFFIDCZ-QMMMGPOBSA-N 1 3 158.245 -0.351 10 0 ABAEHO NC(=O)CCN1CC[C@@H](C[NH3+])C1 50249118 169208206 /nfs/dbraw/zinc/20/82/06/169208206.db2.gz GCTMQASYMMMEMW-ZETCQYMHSA-N 1 3 171.244 -0.858 10 0 ABAEHO NC[C@@H]1CC[N@H+](CCC(N)=O)C1 50249118 169208207 /nfs/dbraw/zinc/20/82/07/169208207.db2.gz GCTMQASYMMMEMW-ZETCQYMHSA-N 1 3 171.244 -0.858 10 0 ABAEHO NC[C@@H]1CC[N@@H+](CCC(N)=O)C1 50249118 169208209 /nfs/dbraw/zinc/20/82/09/169208209.db2.gz GCTMQASYMMMEMW-ZETCQYMHSA-N 1 3 171.244 -0.858 10 0 ABAEHO NC(=O)CCN1CCC[C@@H](C[NH3+])C1 36925757 169208377 /nfs/dbraw/zinc/20/83/77/169208377.db2.gz HYQGRNHTLGDVSF-QMMMGPOBSA-N 1 3 185.271 -0.468 10 0 ABAEHO NC1(C(=O)N[C@H]2CCC[C@H]2C[NH3+])CC1 307563913 169208508 /nfs/dbraw/zinc/20/85/08/169208508.db2.gz AXFYOPVSCSVQCP-YUMQZZPRSA-N 1 3 197.282 -0.279 10 0 ABAEHO NC[C@@H]1C[NH2+]CC12CC2 168811098 169209531 /nfs/dbraw/zinc/20/95/31/169209531.db2.gz VFMHANGHWGWXLS-ZCFIWIBFSA-N 1 3 126.203 -0.055 10 0 ABAEHO [NH3+]C[C@@H]1CC[C@@H]2NCCO[C@@H]12 24054166 169209785 /nfs/dbraw/zinc/20/97/85/169209785.db2.gz SWASWUKOBCCJFA-FXQIFTODSA-N 1 3 156.229 -0.288 10 0 ABAEHO [NH3+]C[C@@H]1CC[C@H]2NCCO[C@@H]12 24054170 169210203 /nfs/dbraw/zinc/21/02/03/169210203.db2.gz SWASWUKOBCCJFA-RNJXMRFFSA-N 1 3 156.229 -0.288 10 0 ABAEHO [NH3+]C[C@@H]1CNCCCO1 38864372 169210296 /nfs/dbraw/zinc/21/02/96/169210296.db2.gz LNZDTNYAFIUEPU-ZCFIWIBFSA-N 1 3 130.191 -0.676 10 0 ABAEHO [NH3+]C[C@@]1(O)CCN(C2CC2)C1 61991774 169211053 /nfs/dbraw/zinc/21/10/53/169211053.db2.gz CHPRDCKEQAGNQL-QMMMGPOBSA-N 1 3 156.229 -0.456 10 0 ABAEHO NC[C@@]1(O)CC[N@@H+](C2CC2)C1 61991774 169211055 /nfs/dbraw/zinc/21/10/55/169211055.db2.gz CHPRDCKEQAGNQL-QMMMGPOBSA-N 1 3 156.229 -0.456 10 0 ABAEHO NC[C@@]1(O)CC[N@H+](C2CC2)C1 61991774 169211056 /nfs/dbraw/zinc/21/10/56/169211056.db2.gz CHPRDCKEQAGNQL-QMMMGPOBSA-N 1 3 156.229 -0.456 10 0 ABAEHO [NH3+]C[C@@]1(O)CCN2CCC[C@H]1C2 34493263 169211082 /nfs/dbraw/zinc/21/10/82/169211082.db2.gz LCRSRAHTYUTDDP-IUCAKERBSA-N 1 3 170.256 -0.208 10 0 ABAEHO N[C@@H](C[NH3+])[C@H]1CCOC1 35677022 169211246 /nfs/dbraw/zinc/21/12/46/169211246.db2.gz ITIKSJYHFDENAQ-WDSKDSINSA-N 1 3 130.191 -0.691 10 0 ABAEHO NC[C@H]([NH3+])Cn1ccnc1 22922245 169211416 /nfs/dbraw/zinc/21/14/16/169211416.db2.gz YGGNBDCEDZFKDN-LURJTMIESA-N 1 3 140.190 -0.831 10 0 ABAEHO N[C@@H](C[NH3+])C1CCOCC1 52177014 169211569 /nfs/dbraw/zinc/21/15/69/169211569.db2.gz NICZSBTUYWVCJI-ZETCQYMHSA-N 1 3 144.218 -0.301 10 0 ABAEHO N[C@@H](C[NH3+])[C@@H]1CCOC1 35677021 169211810 /nfs/dbraw/zinc/21/18/10/169211810.db2.gz ITIKSJYHFDENAQ-RITPCOANSA-N 1 3 130.191 -0.691 10 0 ABAEHO [NH3+]C[C@@]1(O)CCCNC1 34321179 169211926 /nfs/dbraw/zinc/21/19/26/169211926.db2.gz PEGYOPOXCNMJFA-LURJTMIESA-N 1 3 130.191 -0.940 10 0 ABAEHO [NH3+]C[C@H](O)CN1CCCSCC1 42443830 169212443 /nfs/dbraw/zinc/21/24/43/169212443.db2.gz ZERDJQIJNRDPMY-QMMMGPOBSA-N 1 3 190.312 -0.255 10 0 ABAEHO NC[C@H](O)C[N@@H+]1CCCSCC1 42443830 169212444 /nfs/dbraw/zinc/21/24/44/169212444.db2.gz ZERDJQIJNRDPMY-QMMMGPOBSA-N 1 3 190.312 -0.255 10 0 ABAEHO NC[C@H](O)C[N@H+]1CCCSCC1 42443830 169212445 /nfs/dbraw/zinc/21/24/45/169212445.db2.gz ZERDJQIJNRDPMY-QMMMGPOBSA-N 1 3 190.312 -0.255 10 0 ABAEHO NC[C@H](O)C[NH2+]C1CC1 71495214 169212620 /nfs/dbraw/zinc/21/26/20/169212620.db2.gz UVLCZJIRSQALIW-LURJTMIESA-N 1 3 130.191 -0.942 10 0 ABAEHO [NH3+]C[C@H](O)CNC1CC1 71495214 169212621 /nfs/dbraw/zinc/21/26/21/169212621.db2.gz UVLCZJIRSQALIW-LURJTMIESA-N 1 3 130.191 -0.942 10 0 ABAEHO [NH3+]C[C@H](O)c1nnc([C@H]2CCCN2)o1 83342910 169214159 /nfs/dbraw/zinc/21/41/59/169214159.db2.gz YIAJJIQQZSNDTF-RITPCOANSA-N 1 3 198.226 -0.514 10 0 ABAEHO [NH3+]C[C@H](O)c1nnc([C@@H]2CCCN2)o1 83342904 169214310 /nfs/dbraw/zinc/21/43/10/169214310.db2.gz YIAJJIQQZSNDTF-WDSKDSINSA-N 1 3 198.226 -0.514 10 0 ABAEHO NC(=O)CCN1CCC[C@H](C[NH3+])C1 36925756 169215066 /nfs/dbraw/zinc/21/50/66/169215066.db2.gz HYQGRNHTLGDVSF-MRVPVSSYSA-N 1 3 185.271 -0.468 10 0 ABAEHO [NH3+]C[C@H]1CCN(CCCO)C1 50248204 169215705 /nfs/dbraw/zinc/21/57/05/169215705.db2.gz KFIOIQFGFFIDCZ-MRVPVSSYSA-N 1 3 158.245 -0.351 10 0 ABAEHO NC[C@H]1CC[N@H+](CCCO)C1 50248204 169215707 /nfs/dbraw/zinc/21/57/07/169215707.db2.gz KFIOIQFGFFIDCZ-MRVPVSSYSA-N 1 3 158.245 -0.351 10 0 ABAEHO NC[C@H]1CC[N@@H+](CCCO)C1 50248204 169215708 /nfs/dbraw/zinc/21/57/08/169215708.db2.gz KFIOIQFGFFIDCZ-MRVPVSSYSA-N 1 3 158.245 -0.351 10 0 ABAEHO NC1(C(=O)N[C@@H]2CCC[C@@H]2C[NH3+])CC1 307563910 169216096 /nfs/dbraw/zinc/21/60/96/169216096.db2.gz AXFYOPVSCSVQCP-HTQZYQBOSA-N 1 3 197.282 -0.279 10 0 ABAEHO NCc1cc(C[NH3+])[nH]n1 39095948 169218410 /nfs/dbraw/zinc/21/84/10/169218410.db2.gz SROLPISZZRIWCU-UHFFFAOYSA-N 1 3 126.163 -0.673 10 0 ABAEHO NCc1c[nH+]c(N)[nH]1 39017072 169219510 /nfs/dbraw/zinc/21/95/10/169219510.db2.gz FERYYGXLYJRJIG-UHFFFAOYSA-N 1 3 112.136 -0.549 10 0 ABAEHO NCc1ccc(C[NH3+])[nH]1 45802970 169221800 /nfs/dbraw/zinc/22/18/00/169221800.db2.gz JQOUIJCIRIOZRN-UHFFFAOYSA-N 1 3 125.175 -0.068 10 0 ABAEHO NCc1ccccc1OC[C@@H](O)C[NH3+] 50285701 169224451 /nfs/dbraw/zinc/22/44/51/169224451.db2.gz VTADDFFASLEBSU-VIFPVBQESA-N 1 3 196.250 -0.156 10 0 ABAEHO NCc1ccccc1OC[C@H](O)C[NH3+] 50285700 169224909 /nfs/dbraw/zinc/22/49/09/169224909.db2.gz VTADDFFASLEBSU-SECBINFHSA-N 1 3 196.250 -0.156 10 0 ABAEHO NCc1cc(C[NH3+])ccn1 39054456 169225640 /nfs/dbraw/zinc/22/56/40/169225640.db2.gz GXHOGVGNEYUPMW-UHFFFAOYSA-N 1 3 137.186 -0.001 10 0 ABAEHO NCc1cnccc1C[NH3+] 40456447 169226048 /nfs/dbraw/zinc/22/60/48/169226048.db2.gz ZHYLFOAIESZZTR-UHFFFAOYSA-N 1 3 137.186 -0.001 10 0 ABAEHO NCc1nc(N)c(Cl)nc1C[NH3+] 44248765 169228189 /nfs/dbraw/zinc/22/81/89/169228189.db2.gz FPGSXCFQVRSIAK-UHFFFAOYSA-N 1 3 187.634 -0.370 10 0 ABAEHO NCc1nc(Cl)c(N)nc1C[NH3+] 44248765 169228190 /nfs/dbraw/zinc/22/81/90/169228190.db2.gz FPGSXCFQVRSIAK-UHFFFAOYSA-N 1 3 187.634 -0.370 10 0 ABAEHO NCc1csc([C@@H]2C[NH2+]CCN2)n1 83518448 169228534 /nfs/dbraw/zinc/22/85/34/169228534.db2.gz VLCHZMLIDCSCBH-ZETCQYMHSA-N 1 3 198.295 -0.164 10 0 ABAEHO NCc1csc([C@H]2C[C@@H](O)C[NH2+]2)n1 83343236 169228719 /nfs/dbraw/zinc/22/87/19/169228719.db2.gz JTDZZKLQFYZBFO-RNFRBKRXSA-N 1 3 199.279 -0.003 10 0 ABAEHO NCc1csc([C@H]2C[NH2+]CCN2)n1 83518449 169228819 /nfs/dbraw/zinc/22/88/19/169228819.db2.gz VLCHZMLIDCSCBH-SSDOTTSWSA-N 1 3 198.295 -0.164 10 0 ABAEHO NCc1csc([C@@H]2C[C@@H](O)C[NH2+]2)n1 83343235 169229439 /nfs/dbraw/zinc/22/94/39/169229439.db2.gz JTDZZKLQFYZBFO-RQJHMYQMSA-N 1 3 199.279 -0.003 10 0 ABAEHO NO[C@@H]1C[NH+]2CCC1CC2 39078981 169240463 /nfs/dbraw/zinc/24/04/63/169240463.db2.gz MHBOMAPJBWVZCY-SSDOTTSWSA-N 1 3 142.202 -0.029 10 0 ABAEHO N[C@@H](CCO)[C@H]1CCC[NH2+]C1 95077237 169244047 /nfs/dbraw/zinc/24/40/47/169244047.db2.gz LTPDYPOCQCEZEC-YUMQZZPRSA-N 1 3 158.245 -0.304 10 0 ABAEHO [NH3+][C@@H](CCO)[C@H]1CCCNC1 95077237 169244048 /nfs/dbraw/zinc/24/40/48/169244048.db2.gz LTPDYPOCQCEZEC-YUMQZZPRSA-N 1 3 158.245 -0.304 10 0 ABAEHO [NH3+][C@@H](CCO)[C@H]1CCCCN1 95077222 169244579 /nfs/dbraw/zinc/24/45/79/169244579.db2.gz NORGUUDLYCDPLE-JGVFFNPUSA-N 1 3 158.245 -0.162 10 0 ABAEHO N[C@@H](CN1CC[NH2+]CC1)c1cc[nH]c1 71506915 169244604 /nfs/dbraw/zinc/24/46/04/169244604.db2.gz IBSUMIWNOPWIDW-JTQLQIEISA-N 1 3 194.282 -0.080 10 0 ABAEHO N[C@@H](CCO)[C@@H]1CCC[NH2+]C1 95077238 169244650 /nfs/dbraw/zinc/24/46/50/169244650.db2.gz LTPDYPOCQCEZEC-SFYZADRCSA-N 1 3 158.245 -0.304 10 0 ABAEHO [NH3+][C@@H](CCO)[C@@H]1CCCNC1 95077238 169244651 /nfs/dbraw/zinc/24/46/51/169244651.db2.gz LTPDYPOCQCEZEC-SFYZADRCSA-N 1 3 158.245 -0.304 10 0 ABAEHO [NH3+][C@@H](CCO)[C@@H]1CCCCN1 95077221 169244794 /nfs/dbraw/zinc/24/47/94/169244794.db2.gz NORGUUDLYCDPLE-YUMQZZPRSA-N 1 3 158.245 -0.162 10 0 ABAEHO [NH3+][C@@H]1CC(=O)N(CCN2CCCC2)C1 54132839 169250413 /nfs/dbraw/zinc/25/04/13/169250413.db2.gz ABWSELNSKMLAGY-SECBINFHSA-N 1 3 197.282 -0.358 10 0 ABAEHO N[C@@H]1CCC[NH2+]C[C@H]1O 95931172 169252259 /nfs/dbraw/zinc/25/22/59/169252259.db2.gz IRWCLYGRXRJJSF-PHDIDXHHSA-N 1 3 130.191 -0.942 10 0 ABAEHO N[C@@H]1C[C@H]([NH3+])CC[C@@H]1O 34361339 169256122 /nfs/dbraw/zinc/25/61/22/169256122.db2.gz GLNQKYXXXHMERA-PBXRRBTRSA-N 1 3 130.191 -0.814 10 0 ABAEHO N[C@@H]1C[C@@H]1C(=O)NCC1=CC[NH2+]CC1 335278201 169258310 /nfs/dbraw/zinc/25/83/10/169258310.db2.gz BSXPQHDYJACPHE-DTWKUNHWSA-N 1 3 195.266 -0.631 10 0 ABAEHO [NH3+][C@@H]1C[C@@H]1C(=O)N1CCCNCC1 335506949 169258636 /nfs/dbraw/zinc/25/86/36/169258636.db2.gz HMLILLGDKPPPFJ-JGVFFNPUSA-N 1 3 183.255 -0.845 10 0 ABAEHO N[C@@H]1C[C@@H]2CC[NH2+]C[C@@H]21 95923239 169258802 /nfs/dbraw/zinc/25/88/02/169258802.db2.gz BCVQNNYIBKSEDZ-LYFYHCNISA-N 1 3 126.203 -0.057 10 0 ABAEHO [NH3+][C@@H]1C[C@@H]2CCNC[C@@H]21 95923239 169258803 /nfs/dbraw/zinc/25/88/03/169258803.db2.gz BCVQNNYIBKSEDZ-LYFYHCNISA-N 1 3 126.203 -0.057 10 0 ABAEHO N[C@H](CCO)[C@@H]1CCC[NH2+]C1 95077236 169264735 /nfs/dbraw/zinc/26/47/35/169264735.db2.gz LTPDYPOCQCEZEC-HTQZYQBOSA-N 1 3 158.245 -0.304 10 0 ABAEHO [NH3+][C@H](CCO)[C@@H]1CCCNC1 95077236 169264738 /nfs/dbraw/zinc/26/47/38/169264738.db2.gz LTPDYPOCQCEZEC-HTQZYQBOSA-N 1 3 158.245 -0.304 10 0 ABAEHO [NH3+][C@H](CCO)[C@H]1CCCCN1 95077220 169265125 /nfs/dbraw/zinc/26/51/25/169265125.db2.gz NORGUUDLYCDPLE-HTQZYQBOSA-N 1 3 158.245 -0.162 10 0 ABAEHO [NH3+][C@H](CCO)[C@@H]1CCCCN1 95077219 169265269 /nfs/dbraw/zinc/26/52/69/169265269.db2.gz NORGUUDLYCDPLE-SFYZADRCSA-N 1 3 158.245 -0.162 10 0 ABAEHO N[C@H](CN1CC[NH2+]CC1)c1cc[nH]c1 71506914 169265575 /nfs/dbraw/zinc/26/55/75/169265575.db2.gz IBSUMIWNOPWIDW-SNVBAGLBSA-N 1 3 194.282 -0.080 10 0 ABAEHO N[C@H](CCO)[C@H]1CCC[NH2+]C1 95077235 169265875 /nfs/dbraw/zinc/26/58/75/169265875.db2.gz LTPDYPOCQCEZEC-JGVFFNPUSA-N 1 3 158.245 -0.304 10 0 ABAEHO [NH3+][C@H](CCO)[C@H]1CCCNC1 95077235 169265876 /nfs/dbraw/zinc/26/58/76/169265876.db2.gz LTPDYPOCQCEZEC-JGVFFNPUSA-N 1 3 158.245 -0.304 10 0 ABAEHO N[C@H]1CCC=C[C@@H]1[NH3+] 38350541 169270740 /nfs/dbraw/zinc/27/07/40/169270740.db2.gz JKOVPYIQCZTDND-WDSKDSINSA-N 1 3 112.176 -0.009 10 0 ABAEHO [NH3+][C@H]1CC(=O)N(CCN2CCCC2)C1 54132841 169271260 /nfs/dbraw/zinc/27/12/60/169271260.db2.gz ABWSELNSKMLAGY-VIFPVBQESA-N 1 3 197.282 -0.358 10 0 ABAEHO O=C(NC1C[NH2+]C1)[C@@H]1CCCCN1 306365709 169327070 /nfs/dbraw/zinc/32/70/70/169327070.db2.gz FGMGJTCGYINJED-QMMMGPOBSA-N 1 3 183.255 -0.784 10 0 ABAEHO O=C(NC1C[NH2+]C1)[C@H]1CCCCN1 306365708 169327421 /nfs/dbraw/zinc/32/74/21/169327421.db2.gz FGMGJTCGYINJED-MRVPVSSYSA-N 1 3 183.255 -0.784 10 0 ABAEHO NC[C@H]1C[NH2+]CC12CC2 168811191 169217303 /nfs/dbraw/zinc/21/73/03/169217303.db2.gz VFMHANGHWGWXLS-LURJTMIESA-N 1 3 126.203 -0.055 10 0 ABAEHO O=C([C@@H]1CC[NH2+]C1)N1CCCNCC1 62112863 169361920 /nfs/dbraw/zinc/36/19/20/169361920.db2.gz JCCUFMBRFLMQNB-SECBINFHSA-N 1 3 197.282 -0.582 10 0 ABAEHO O=C([C@H]1CC[NH2+]C1)N1CCCNCC1 62112864 169362795 /nfs/dbraw/zinc/36/27/95/169362795.db2.gz JCCUFMBRFLMQNB-VIFPVBQESA-N 1 3 197.282 -0.582 10 0 ABAEHO CO[C@@]1(CN)CC[NH2+]C1 138732433 343989796 /nfs/dbraw/zinc/98/97/96/343989796.db2.gz CXCJLLJNZYDKAT-ZCFIWIBFSA-N 1 3 130.191 -0.676 10 0 ABAEHO C[C@H]1C[C@](CN)(N(C)C)C[N@@H+]1C 148077322 344047414 /nfs/dbraw/zinc/04/74/14/344047414.db2.gz IALAYHDMXMTMEU-DTWKUNHWSA-N 1 3 171.288 -0.031 10 0 ABAEHO CN1CCC(N(C)CC(N)=[NH2+])CC1 19514878 171035483 /nfs/dbraw/zinc/03/54/83/171035483.db2.gz RIWWQTFHDOYFGZ-UHFFFAOYSA-N 1 3 184.287 -0.052 10 0 ABAEHO CN1CCC(N(C)C(N)=[NH2+])CC1 19874135 171036692 /nfs/dbraw/zinc/03/66/92/171036692.db2.gz KSPPTZWYSYSVKD-UHFFFAOYSA-N 1 3 170.260 -0.094 10 0 ABAEHO C[NH+]1CCC(NC[C@H](O)CO)CC1 37887245 171039921 /nfs/dbraw/zinc/03/99/21/171039921.db2.gz FWYWVNSKDLOTCF-VIFPVBQESA-N 1 3 188.271 -0.977 10 0 ABAEHO CN(C)C(=O)CC[NH2+]C1CCNCC1 38041477 171043276 /nfs/dbraw/zinc/04/32/76/171043276.db2.gz OWAWPLGMZRTFSZ-UHFFFAOYSA-N 1 3 199.298 -0.194 10 0 ABAEHO NCC1=CC[NH2+]C1 34343703 171054556 /nfs/dbraw/zinc/05/45/56/171054556.db2.gz RLAUJXSEGAAKKL-UHFFFAOYSA-N 1 3 98.149 -0.525 10 0 ABAEHO [NH3+]C[C@]1(O)CCCNC1 34321180 171054687 /nfs/dbraw/zinc/05/46/87/171054687.db2.gz PEGYOPOXCNMJFA-ZCFIWIBFSA-N 1 3 130.191 -0.940 10 0 ABAEHO [NH3+]CCC(=O)N1CCCNCC1 35738378 171059698 /nfs/dbraw/zinc/05/96/98/171059698.db2.gz JMAFGMZHTNRTHD-UHFFFAOYSA-N 1 3 171.244 -0.843 10 0 ABAEHO CN1CCC(NC(=O)CC[NH3+])CC1 37267434 171063423 /nfs/dbraw/zinc/06/34/23/171063423.db2.gz BSJUUACHBRREIS-UHFFFAOYSA-N 1 3 185.271 -0.454 10 0 ABAEHO C[NH+]1CCC(NC[C@@H](O)CO)CC1 77549056 171068640 /nfs/dbraw/zinc/06/86/40/171068640.db2.gz FWYWVNSKDLOTCF-SECBINFHSA-N 1 3 188.271 -0.977 10 0 ABAEHO CN(C)CCOC(N)=[NH2+] 39077903 171073669 /nfs/dbraw/zinc/07/36/69/171073669.db2.gz KDKCPOFMIOXTPG-UHFFFAOYSA-N 1 3 131.179 -0.542 10 0 ABAEHO CN1CCC[C@@H](N(C)C2C[NH2+]C2)C1 54931649 171099050 /nfs/dbraw/zinc/09/90/50/171099050.db2.gz DQAVPXLNMZOOTH-SECBINFHSA-N 1 3 183.299 -0.016 10 0 ABAEHO CN1CCC(N(C)C2C[NH2+]C2)CC1 54931368 171099271 /nfs/dbraw/zinc/09/92/71/171099271.db2.gz KHFMGHROXJHYRS-UHFFFAOYSA-N 1 3 183.299 -0.016 10 0 ABAEHO NC(=S)CC[N@@H+]1CCCNCC1 58006704 171100606 /nfs/dbraw/zinc/10/06/06/171100606.db2.gz NQJZSELXSSPVIW-UHFFFAOYSA-N 1 3 187.312 -0.042 10 0 ABAEHO NC(=S)CC[N@H+]1CCCNCC1 58006704 171100608 /nfs/dbraw/zinc/10/06/08/171100608.db2.gz NQJZSELXSSPVIW-UHFFFAOYSA-N 1 3 187.312 -0.042 10 0 ABAEHO [NH3+]C[C@]1(O)CCN(C2CC2)C1 61991775 171102547 /nfs/dbraw/zinc/10/25/47/171102547.db2.gz CHPRDCKEQAGNQL-MRVPVSSYSA-N 1 3 156.229 -0.456 10 0 ABAEHO NC[C@]1(O)CC[N@@H+](C2CC2)C1 61991775 171102549 /nfs/dbraw/zinc/10/25/49/171102549.db2.gz CHPRDCKEQAGNQL-MRVPVSSYSA-N 1 3 156.229 -0.456 10 0 ABAEHO NC[C@]1(O)CC[N@H+](C2CC2)C1 61991775 171102550 /nfs/dbraw/zinc/10/25/50/171102550.db2.gz CHPRDCKEQAGNQL-MRVPVSSYSA-N 1 3 156.229 -0.456 10 0 ABAEHO CC(=O)OC1(C[NH3+])CCN(C)CC1 75577336 171113754 /nfs/dbraw/zinc/11/37/54/171113754.db2.gz NICYVGXIVLLLPH-UHFFFAOYSA-N 1 3 186.255 -0.027 10 0 ABAEHO CC(C)(C)[C@@H](N)C(=O)NCC[NH3+] 77563637 171120354 /nfs/dbraw/zinc/12/03/54/171120354.db2.gz DMQNRTDPTDVEOK-LURJTMIESA-N 1 3 173.260 -0.565 10 0 ABAEHO CCN(CC)CC(=O)NCC[NH3+] 40605505 171121389 /nfs/dbraw/zinc/12/13/89/171121389.db2.gz SLPCJGFRQPWCQP-UHFFFAOYSA-N 1 3 173.260 -0.597 10 0 ABAEHO CN1CCC[C@@H](NC(=O)CCC[NH3+])C1 40673660 171130325 /nfs/dbraw/zinc/13/03/25/171130325.db2.gz IIQMOCHONXZYNK-SECBINFHSA-N 1 3 199.298 -0.064 10 0 ABAEHO NCC(=O)N1CCC2(CC[NH2+]2)CC1 95077509 171135230 /nfs/dbraw/zinc/13/52/30/171135230.db2.gz UEJLRBJFSSJTAA-UHFFFAOYSA-N 1 3 183.255 -0.700 10 0 ABAEHO C1CNC(CC2=[NH+]CCN2)=N1 137479406 171135397 /nfs/dbraw/zinc/13/53/97/171135397.db2.gz AIEVJAUPVXXFJH-UHFFFAOYSA-N 1 3 152.201 -0.620 10 0 ABAEHO NCC(=O)N1CCC2(CC([NH3+])C2)C1 95077480 171135567 /nfs/dbraw/zinc/13/55/67/171135567.db2.gz YWCXQCAOAJEEGU-UHFFFAOYSA-N 1 3 183.255 -0.715 10 0 ABAEHO NCC(=O)N1CCC2(CC(C[NH3+])C2)C1 95077512 171135669 /nfs/dbraw/zinc/13/56/69/171135669.db2.gz LVTJTAJXVLJRCL-UHFFFAOYSA-N 1 3 197.282 -0.468 10 0 ABAEHO C[NH+]1CCC(CNCC(N)=O)CC1 44518375 171152869 /nfs/dbraw/zinc/15/28/69/171152869.db2.gz CEADKJBGEUKFKA-UHFFFAOYSA-N 1 3 185.271 -0.597 10 0 ABAEHO CN1CCC[C@@H](N(C)C(=O)CC[NH3+])C1 53245178 171165492 /nfs/dbraw/zinc/16/54/92/171165492.db2.gz VRUXJKVORPDACZ-SECBINFHSA-N 1 3 199.298 -0.112 10 0 ABAEHO NCC(=O)N(C1CC1)[C@H]1CC[NH2+]C1 336608453 171166177 /nfs/dbraw/zinc/16/61/77/171166177.db2.gz FGSFFKGVRZNZBZ-QMMMGPOBSA-N 1 3 183.255 -0.702 10 0 ABAEHO NCC(=O)N(C1CC1)[C@@H]1CC[NH2+]C1 336608452 171166238 /nfs/dbraw/zinc/16/62/38/171166238.db2.gz FGSFFKGVRZNZBZ-MRVPVSSYSA-N 1 3 183.255 -0.702 10 0 ABAEHO CN1CCNC2(CC[NH+](C)CC2)C1 82393552 171170149 /nfs/dbraw/zinc/17/01/49/171170149.db2.gz TYLJPMQEGJOXFG-UHFFFAOYSA-N 1 3 183.299 -0.014 10 0 ABAEHO CN1CCC([C@@H](O)C[NH3+])CC1 82850030 171176166 /nfs/dbraw/zinc/17/61/66/171176166.db2.gz XKWYQBAJTLHQGA-QMMMGPOBSA-N 1 3 158.245 -0.352 10 0 ABAEHO CN1CCC([C@H](O)C[NH3+])CC1 82850029 171176700 /nfs/dbraw/zinc/17/67/00/171176700.db2.gz XKWYQBAJTLHQGA-MRVPVSSYSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[N@@H+]1CCCC[C@@](O)(CN)C1 83269227 171180440 /nfs/dbraw/zinc/18/04/40/171180440.db2.gz FTARUQPALRVOMH-MRVPVSSYSA-N 1 3 158.245 -0.208 10 0 ABAEHO C[N@H+]1CCCC[C@@](O)(CN)C1 83269227 171180442 /nfs/dbraw/zinc/18/04/42/171180442.db2.gz FTARUQPALRVOMH-MRVPVSSYSA-N 1 3 158.245 -0.208 10 0 ABAEHO CN1CCCC[C@@](O)(C[NH3+])C1 83269227 171180443 /nfs/dbraw/zinc/18/04/43/171180443.db2.gz FTARUQPALRVOMH-MRVPVSSYSA-N 1 3 158.245 -0.208 10 0 ABAEHO C[N@@H+]1CCCC[C@](O)(CN)C1 83269226 171180631 /nfs/dbraw/zinc/18/06/31/171180631.db2.gz FTARUQPALRVOMH-QMMMGPOBSA-N 1 3 158.245 -0.208 10 0 ABAEHO C[N@H+]1CCCC[C@](O)(CN)C1 83269226 171180632 /nfs/dbraw/zinc/18/06/32/171180632.db2.gz FTARUQPALRVOMH-QMMMGPOBSA-N 1 3 158.245 -0.208 10 0 ABAEHO CN1CCCC[C@](O)(C[NH3+])C1 83269226 171180634 /nfs/dbraw/zinc/18/06/34/171180634.db2.gz FTARUQPALRVOMH-QMMMGPOBSA-N 1 3 158.245 -0.208 10 0 ABAEHO C1CNCCOCC[NH2+]C1 24126187 171188193 /nfs/dbraw/zinc/18/81/93/171188193.db2.gz KRRGCHQNYIBQFY-UHFFFAOYSA-N 1 3 144.218 -0.414 10 0 ABAEHO [NH3+]CCC(=O)N1CCN2CCC1CC2 335465508 171202858 /nfs/dbraw/zinc/20/28/58/171202858.db2.gz ULMYGTXQLLBZET-UHFFFAOYSA-N 1 3 197.282 -0.358 10 0 ABAEHO CN1CCN(C)[C@H](CC(N)=[NH2+])C1 149214152 344062953 /nfs/dbraw/zinc/06/29/53/344062953.db2.gz JMQOSBKPFJSMRY-SSDOTTSWSA-N 1 3 170.260 -0.442 10 0 ABAEHO [NH3+]CCNCC1CC(O)C1 161162365 344186358 /nfs/dbraw/zinc/18/63/58/344186358.db2.gz LYCXWOLHAWXETQ-UHFFFAOYSA-N 1 3 144.218 -0.694 10 0 ABAEHO CO[C@H]1CCN[C@@H](C[NH3+])C1 163081158 344219428 /nfs/dbraw/zinc/21/94/28/344219428.db2.gz BGYOEVUUFRNCKW-RQJHMYQMSA-N 1 3 144.218 -0.288 10 0 ABAEHO NC[C@H]1C[NH2+]CCN1CC(F)(F)F 164643564 344248687 /nfs/dbraw/zinc/24/86/87/344248687.db2.gz AYWHKVSYPCRKTD-LURJTMIESA-N 1 3 197.204 -0.219 10 0 ABAEHO NC[C@@H]1CNCC[N@@H+]1CC1CC1 164657999 344249410 /nfs/dbraw/zinc/24/94/10/344249410.db2.gz ORBBYTWQAQMVNE-SECBINFHSA-N 1 3 169.272 -0.371 10 0 ABAEHO CNC(=O)CCN1CC[C@H]([NH3+])C[C@@H]1C 168941558 344340952 /nfs/dbraw/zinc/34/09/52/344340952.db2.gz QDSOZVRYDITTBO-IUCAKERBSA-N 1 3 199.298 -0.066 10 0 ABAEHO CN1CC(CN2CCC[C@H]([NH3+])C2)C1 215763594 344392009 /nfs/dbraw/zinc/39/20/09/344392009.db2.gz RNVKWQVPGPPFIU-JTQLQIEISA-N 1 3 183.299 -0.029 10 0 ABAEHO C[NH2+]CC[C@@H]1CN(C)CCN1C 218841074 344416823 /nfs/dbraw/zinc/41/68/23/344416823.db2.gz XAHAPKSBYPWYBF-SECBINFHSA-N 1 3 171.288 -0.158 10 0 ABAEHO NCC(C[NH3+])C1CC1 219138186 344420701 /nfs/dbraw/zinc/42/07/01/344420701.db2.gz KCIZGPZGDXSXNY-UHFFFAOYSA-N 1 3 114.192 -0.070 10 0 ABAEHO C[C@H](N)C(=O)N[C@@H]1CC[N@H+](C)C[C@@H]1C 226395773 344501756 /nfs/dbraw/zinc/50/17/56/344501756.db2.gz SJFBHFSZPKKZFX-XHNCKOQMSA-N 1 3 199.298 -0.210 10 0 ABAEHO C[C@H](N)C(=O)N[C@@H]1CC[N@@H+](C)C[C@@H]1C 226395773 344501758 /nfs/dbraw/zinc/50/17/58/344501758.db2.gz SJFBHFSZPKKZFX-XHNCKOQMSA-N 1 3 199.298 -0.210 10 0 ABAEHO C[NH2+]C[C@H](O)[C@@H]1C[C@@H](C)CCN1 227737604 344546040 /nfs/dbraw/zinc/54/60/40/344546040.db2.gz OJNLAKGELHKNJQ-CIUDSAMLSA-N 1 3 172.272 -0.045 10 0 ABAEHO NC[C@@]1(O)CC[N@H+]2CCCC[C@@H]21 227922650 344550542 /nfs/dbraw/zinc/55/05/42/344550542.db2.gz YYFAKQIQHANUHA-BDAKNGLRSA-N 1 3 170.256 -0.066 10 0 ABAEHO C[C@@](N)(C[NH3+])[C@@H]1CCOC1 229682275 344611351 /nfs/dbraw/zinc/61/13/51/344611351.db2.gz RHDPQKOGWFLBFC-RNFRBKRXSA-N 1 3 144.218 -0.301 10 0 ABAEHO CC[C@@H]1C[NH2+]CC[C@@]1(N)CO 229822816 344617344 /nfs/dbraw/zinc/61/73/44/344617344.db2.gz QDKNKDFFPDQWSX-HTQZYQBOSA-N 1 3 158.245 -0.304 10 0 ABAEHO C[C@@]1(O)CCN(C2CC([NH3+])C2)C1 235451109 344750430 /nfs/dbraw/zinc/75/04/30/344750430.db2.gz KDQKRCLKWREPNY-AMDVSUOASA-N 1 3 170.256 -0.067 10 0 ABAEHO C[C@H](CN)[NH2+][C@H]1CCN(C)C1 235463605 344750447 /nfs/dbraw/zinc/75/04/47/344750447.db2.gz GHULLLQQSHKWBZ-SFYZADRCSA-N 1 3 157.261 -0.373 10 0 ABAEHO C[C@H](C[NH3+])N[C@H]1CCN(C)C1 235463605 344750448 /nfs/dbraw/zinc/75/04/48/344750448.db2.gz GHULLLQQSHKWBZ-SFYZADRCSA-N 1 3 157.261 -0.373 10 0 ABAEHO C[C@H](CN)[NH2+][C@@H]1CCN(C)C1 235460436 344750519 /nfs/dbraw/zinc/75/05/19/344750519.db2.gz GHULLLQQSHKWBZ-HTQZYQBOSA-N 1 3 157.261 -0.373 10 0 ABAEHO C[C@H](C[NH3+])N[C@@H]1CCN(C)C1 235460436 344750520 /nfs/dbraw/zinc/75/05/20/344750520.db2.gz GHULLLQQSHKWBZ-HTQZYQBOSA-N 1 3 157.261 -0.373 10 0 ABAEHO C[C@@H](CO)N1CC[C@@H](C[NH3+])C1 238373699 344803860 /nfs/dbraw/zinc/80/38/60/344803860.db2.gz UHWUYDRKMQOAKC-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@@H](CO)[N@@H+]1CC[C@@H](CN)C1 238373699 344803862 /nfs/dbraw/zinc/80/38/62/344803862.db2.gz UHWUYDRKMQOAKC-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@@H](CO)[N@H+]1CC[C@@H](CN)C1 238373699 344803863 /nfs/dbraw/zinc/80/38/63/344803863.db2.gz UHWUYDRKMQOAKC-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@@H](CO)[N@@H+]1CC[C@@H](N)C1 238373730 344803892 /nfs/dbraw/zinc/80/38/92/344803892.db2.gz YWJVBCKJJLQRDL-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@@H](CO)[N@H+]1CC[C@@H](N)C1 238373730 344803894 /nfs/dbraw/zinc/80/38/94/344803894.db2.gz YWJVBCKJJLQRDL-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO CCO[C@@H]1C[C@H](N)[C@H]1[NH3+] 250488702 344834636 /nfs/dbraw/zinc/83/46/36/344834636.db2.gz HQROVLGBZOABOO-KVQBGUIXSA-N 1 3 130.191 -0.550 10 0 ABAEHO CCO[C@@H]1C[C@@H](N)[C@H]1[NH3+] 250488698 344834641 /nfs/dbraw/zinc/83/46/41/344834641.db2.gz HQROVLGBZOABOO-HSUXUTPPSA-N 1 3 130.191 -0.550 10 0 ABAEHO C[C@H](CN1CC[C@@H]([NH3+])[C@H](C)C1)C(N)=O 251585590 344859387 /nfs/dbraw/zinc/85/93/87/344859387.db2.gz CONAFYPIFFYSOL-IWSPIJDZSA-N 1 3 199.298 -0.223 10 0 ABAEHO CNC[C@H](O)[C@@H]1C[C@H](C)CC[NH2+]1 251704668 344867069 /nfs/dbraw/zinc/86/70/69/344867069.db2.gz OJNLAKGELHKNJQ-VGMNWLOBSA-N 1 3 172.272 -0.045 10 0 ABAEHO C[C@@H]1[C@@H]2C[NH2+]C[C@H]2CN1CCC(N)=O 252558242 344901723 /nfs/dbraw/zinc/90/17/23/344901723.db2.gz OQAWRSJCKHWISI-VGMNWLOBSA-N 1 3 197.282 -0.599 10 0 ABAEHO C[C@H]1C[N@@H+](C)CC[C@H]1NC(=O)CN 252716143 344910173 /nfs/dbraw/zinc/91/01/73/344910173.db2.gz XRRZVNWCVRXJDJ-JGVFFNPUSA-N 1 3 185.271 -0.599 10 0 ABAEHO C[C@@H]1C[N@H+](C)CC[C@H]1NC(=O)CN 252716142 344910358 /nfs/dbraw/zinc/91/03/58/344910358.db2.gz XRRZVNWCVRXJDJ-HTQZYQBOSA-N 1 3 185.271 -0.599 10 0 ABAEHO C[C@@H]1C[N@@H+](C)CC[C@H]1NC(=O)CN 252716142 344910359 /nfs/dbraw/zinc/91/03/59/344910359.db2.gz XRRZVNWCVRXJDJ-HTQZYQBOSA-N 1 3 185.271 -0.599 10 0 ABAEHO C[C@H](N)C(=O)N[C@@H]1CC[N@H+](C)C[C@H]1C 252714592 344910368 /nfs/dbraw/zinc/91/03/68/344910368.db2.gz SJFBHFSZPKKZFX-HRDYMLBCSA-N 1 3 199.298 -0.210 10 0 ABAEHO C[C@H](N)C(=O)N[C@@H]1CC[N@@H+](C)C[C@H]1C 252714592 344910369 /nfs/dbraw/zinc/91/03/69/344910369.db2.gz SJFBHFSZPKKZFX-HRDYMLBCSA-N 1 3 199.298 -0.210 10 0 ABAEHO C[C@H](O)CN1C[C@H]2CC[NH2+]C[C@@H]2C1 306170533 345062184 /nfs/dbraw/zinc/06/21/84/345062184.db2.gz GZFMBZXDWNFWPH-IVZWLZJFSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@H](O)C[N@@H+]1C[C@H]2CCNC[C@@H]2C1 306170533 345062185 /nfs/dbraw/zinc/06/21/85/345062185.db2.gz GZFMBZXDWNFWPH-IVZWLZJFSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@H](O)C[N@H+]1C[C@H]2CCNC[C@@H]2C1 306170533 345062186 /nfs/dbraw/zinc/06/21/86/345062186.db2.gz GZFMBZXDWNFWPH-IVZWLZJFSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@H](C(N)=O)N1CCC[C@H](C[NH3+])CC1 306220224 345113310 /nfs/dbraw/zinc/11/33/10/345113310.db2.gz UMONZQWCJOUASC-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H](N)C(=O)N[C@H]1CCC[C@H]1C[NH3+] 306235663 345128543 /nfs/dbraw/zinc/12/85/43/345128543.db2.gz GXHBGDIRQYUCFL-FXQIFTODSA-N 1 3 185.271 -0.423 10 0 ABAEHO C[C@H](N)C(=O)N[C@H]1C[NH2+]CC[C@H]1C 306254869 345146581 /nfs/dbraw/zinc/14/65/81/345146581.db2.gz WOQTUFQYPLKBRJ-CSMHCCOUSA-N 1 3 185.271 -0.552 10 0 ABAEHO C[C@@H](N)C(=O)N1CC[C@@H]([NH3+])[C@H]1C 306274025 345162069 /nfs/dbraw/zinc/16/20/69/345162069.db2.gz FFPLMOMDZKYLDR-FSDSQADBSA-N 1 3 171.244 -0.718 10 0 ABAEHO CNCC(=O)N[C@H]1CCCC[C@H]1[NH3+] 306429425 345287318 /nfs/dbraw/zinc/28/73/18/345287318.db2.gz OYNPPEVNJSARRU-SFYZADRCSA-N 1 3 185.271 -0.408 10 0 ABAEHO C[C@H]1[C@@H]([NH3+])CCN1C(=O)C1(N)CC1 306454997 345314954 /nfs/dbraw/zinc/31/49/54/345314954.db2.gz ZXHVSOKDJBDFJZ-BQBZGAKWSA-N 1 3 183.255 -0.574 10 0 ABAEHO CNC[C@@](C)(O)[C@H]1C=CC[NH2+]1 306471535 345334559 /nfs/dbraw/zinc/33/45/59/345334559.db2.gz ZIIGSRIBGKLBJS-HTQZYQBOSA-N 1 3 156.229 -0.515 10 0 ABAEHO Cn1ccnc1N[C@H]1COC[C@@H]1[NH3+] 306501904 345376083 /nfs/dbraw/zinc/37/60/83/345376083.db2.gz SHIVFWHWMQZYBP-BQBZGAKWSA-N 1 3 182.227 -0.442 10 0 ABAEHO C[C@@H]1CCN(C)CCN1C1C[NH2+]C1 306532952 345405322 /nfs/dbraw/zinc/40/53/22/345405322.db2.gz JRWZCWNEXDGGHO-SECBINFHSA-N 1 3 183.299 -0.016 10 0 ABAEHO CC[N@@H+]1CC[C@H](NC(=O)CN)C[C@H]1C 306549007 345424091 /nfs/dbraw/zinc/42/40/91/345424091.db2.gz GFIKICJJGGQCDM-BDAKNGLRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CC[N@@H+]1C[C@H](C)[C@@H](NC(=O)[C@@H](C)N)C1 306552200 345427494 /nfs/dbraw/zinc/42/74/94/345427494.db2.gz AWGGJVIACKPXMV-YIZRAAEISA-N 1 3 199.298 -0.210 10 0 ABAEHO C[C@@](N)(C(=O)N1CC[C@@H]([NH3+])C1)C1CC1 306675859 345538271 /nfs/dbraw/zinc/53/82/71/345538271.db2.gz UNYQHPLORGALIC-SCZZXKLOSA-N 1 3 197.282 -0.327 10 0 ABAEHO C[C@H]1C[C@H](O)C[N@@H+]1CCCN 306845286 345653494 /nfs/dbraw/zinc/65/34/94/345653494.db2.gz ILXHYBAHHSKTHB-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]1C[C@H](O)C[N@H+]1CCCN 306845286 345653495 /nfs/dbraw/zinc/65/34/95/345653495.db2.gz ILXHYBAHHSKTHB-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO CNC[C@@H](C)C1=[NH+]CCN1 307042557 345774160 /nfs/dbraw/zinc/77/41/60/345774160.db2.gz RYPHSIUCMJJNPO-ZCFIWIBFSA-N 1 3 141.218 -0.156 10 0 ABAEHO O=C([C@@H]1CC[NH2+]1)N1CCCNCC1 307215367 345896745 /nfs/dbraw/zinc/89/67/45/345896745.db2.gz DSIKTQMRTAFJSL-QMMMGPOBSA-N 1 3 183.255 -0.830 10 0 ABAEHO CC[N@@H+]1CC[C@](N)(CN)C1 307375798 346003662 /nfs/dbraw/zinc/00/36/62/346003662.db2.gz ZOZRJLJDTBUBCY-ZETCQYMHSA-N 1 3 143.234 -0.632 10 0 ABAEHO CNCC(=O)N1CC[C@H]([NH3+])C(C)(C)C1 307387412 346010081 /nfs/dbraw/zinc/01/00/81/346010081.db2.gz MOBABVSXLVPLJL-QMMMGPOBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN1C[C@H](N[C@@H]2CC[C@@H]([NH3+])C2)CC1=O 307405442 346022310 /nfs/dbraw/zinc/02/23/10/346022310.db2.gz KAHIYVLBPJLOAZ-IWSPIJDZSA-N 1 3 197.282 -0.314 10 0 ABAEHO CNCC(=O)N[C@@H]1C[NH2+]CC[C@H]1C 307516617 346086268 /nfs/dbraw/zinc/08/62/68/346086268.db2.gz SVBDLOAMAHQHCC-HTQZYQBOSA-N 1 3 185.271 -0.680 10 0 ABAEHO C[C@@H]([NH3+])CN1CCC2(CN(C)C2)C1 307691940 346186664 /nfs/dbraw/zinc/18/66/64/346186664.db2.gz QPBPRPOMTUGRFT-SECBINFHSA-N 1 3 183.299 -0.029 10 0 ABAEHO C[N@H+]1CC[C@@H](n2cc(CN)nn2)C1 409423790 346681112 /nfs/dbraw/zinc/68/11/12/346681112.db2.gz DCLFZEPPKNMNLC-MRVPVSSYSA-N 1 3 181.243 -0.387 10 0 ABAEHO NCc1cn(C[C@@H]2CC[NH2+]C2)nn1 409423751 346681495 /nfs/dbraw/zinc/68/14/95/346681495.db2.gz CWNRIFNHWPTXKB-SSDOTTSWSA-N 1 3 181.243 -0.654 10 0 ABAEHO NCc1cn([C@H]2CCC[NH2+]C2)nn1 409424288 346681841 /nfs/dbraw/zinc/68/18/41/346681841.db2.gz GMXBWLLICKZXAM-QMMMGPOBSA-N 1 3 181.243 -0.339 10 0 ABAEHO C[C@@H]1C[C@H]([NH3+])CN1C[C@H]1CNCCO1 631863178 347392440 /nfs/dbraw/zinc/39/24/40/347392440.db2.gz XNRNODWRNDIKGE-KXUCPTDWSA-N 1 3 199.298 -0.604 10 0 ABAEHO C[C@@H]1CN(C)C[C@H]1NC1C[NH2+]C1 335525346 352102284 /nfs/dbraw/zinc/10/22/84/352102284.db2.gz JYPZITQTJNNJPY-VXNVDRBHSA-N 1 3 169.272 -0.502 10 0 ABAEHO NC[C@@H]1CC[N@H+]([C@H]2CC[C@H]2O)C1 575537569 352590977 /nfs/dbraw/zinc/59/09/77/352590977.db2.gz JIMDJBVLERYEBM-XHNCKOQMSA-N 1 3 170.256 -0.210 10 0 ABAEHO CCN(CC)C[C@@H]1OC[C@H]([NH3+])[C@H]1O 514287983 290728254 /nfs/dbraw/zinc/72/82/54/290728254.db2.gz DDCDODLZUKEOBE-XHNCKOQMSA-N 1 3 188.271 -0.585 10 0 ABAEHO CCN(CC)C[C@@H]1OC[C@@H]([NH3+])[C@H]1O 514287980 290728263 /nfs/dbraw/zinc/72/82/63/290728263.db2.gz DDCDODLZUKEOBE-HRDYMLBCSA-N 1 3 188.271 -0.585 10 0 ABAEHO CN(C)C[C@@H]1C[C@H]2C[NH2+]C[C@@H]2O1 238321767 325631792 /nfs/dbraw/zinc/63/17/92/325631792.db2.gz DAFGXILLWGDNIZ-CIUDSAMLSA-N 1 3 170.256 -0.075 10 0 ABAEHO C[NH+](C)CCCNCCO 5957694 343010245 /nfs/dbraw/zinc/01/02/45/343010245.db2.gz DTZQQHRKVWXQPP-UHFFFAOYSA-N 1 3 146.234 -0.480 10 0 ABAEHO C[C@H](C[NH3+])CN(C)CCO 11804685 343025161 /nfs/dbraw/zinc/02/51/61/343025161.db2.gz GISJNBLQJROCNO-SSDOTTSWSA-N 1 3 146.234 -0.495 10 0 ABAEHO C[NH+](C)CCCNCCCO 11848548 343025788 /nfs/dbraw/zinc/02/57/88/343025788.db2.gz APFRZEIUSBEZEK-UHFFFAOYSA-N 1 3 160.261 -0.090 10 0 ABAEHO CN1CCN(CCCNC(N)=[NH2+])CC1 27745467 343091145 /nfs/dbraw/zinc/09/11/45/343091145.db2.gz BKTZIZAWQMGVPX-UHFFFAOYSA-N 1 3 199.302 -0.893 10 0 ABAEHO [NH3+]CCSC1=NCCN1 31623417 343093780 /nfs/dbraw/zinc/09/37/80/343093780.db2.gz HKWPLRVPEBQWCU-UHFFFAOYSA-N 1 3 145.231 -0.363 10 0 ABAEHO C[NH2+]CC[C@H]1CNCCO1 34336367 343117150 /nfs/dbraw/zinc/11/71/50/343117150.db2.gz GCXOUGWHCRSRPT-ZETCQYMHSA-N 1 3 144.218 -0.416 10 0 ABAEHO CNCCC(N)=[NH2+] 34745765 343124802 /nfs/dbraw/zinc/12/48/02/343124802.db2.gz QBXBWZBIZWFCJA-UHFFFAOYSA-N 1 3 101.153 -0.468 10 0 ABAEHO C[C@H](CO)N1CCC([NH3+])CC1 35322891 343132369 /nfs/dbraw/zinc/13/23/69/343132369.db2.gz GPOLLRCCGUJYNK-SSDOTTSWSA-N 1 3 158.245 -0.210 10 0 in-vitro ABAEHO C[C@@H](CO)N1CCC([NH3+])CC1 35322898 343132419 /nfs/dbraw/zinc/13/24/19/343132419.db2.gz GPOLLRCCGUJYNK-ZETCQYMHSA-N 1 3 158.245 -0.210 10 0 in-vitro ABAEHO C[C@H]([NH3+])CC(=O)NC1CCN(C)CC1 37476184 343170311 /nfs/dbraw/zinc/17/03/11/343170311.db2.gz GBSNCGUOUSCFEA-QMMMGPOBSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@H](O)C[N@@H+]1CCCNCC1 37687671 343174090 /nfs/dbraw/zinc/17/40/90/343174090.db2.gz BPRCYAJNPOKFQE-QMMMGPOBSA-N 1 3 158.245 -0.338 10 0 ABAEHO C[C@H](O)C[N@H+]1CCCNCC1 37687671 343174091 /nfs/dbraw/zinc/17/40/91/343174091.db2.gz BPRCYAJNPOKFQE-QMMMGPOBSA-N 1 3 158.245 -0.338 10 0 ABAEHO C[C@H](CC[NH3+])N(C)CCO 37899258 343179623 /nfs/dbraw/zinc/17/96/23/343179623.db2.gz BCKNVSKPFWDPSX-SSDOTTSWSA-N 1 3 146.234 -0.352 10 0 ABAEHO C[C@H]1CCC[N@@H+]1C[C@H](O)CN 37910508 343180190 /nfs/dbraw/zinc/18/01/90/343180190.db2.gz KXJQKMCVEHJUCC-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]1CCC[N@H+]1C[C@H](O)CN 37910508 343180193 /nfs/dbraw/zinc/18/01/93/343180193.db2.gz KXJQKMCVEHJUCC-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H](O)CNCCC[NH3+] 38301405 343187043 /nfs/dbraw/zinc/18/70/43/343187043.db2.gz RRFCKDPJVCKSJN-LURJTMIESA-N 1 3 132.207 -0.694 10 0 ABAEHO C[C@H](O)C[NH2+]CCCN 38301405 343187045 /nfs/dbraw/zinc/18/70/45/343187045.db2.gz RRFCKDPJVCKSJN-LURJTMIESA-N 1 3 132.207 -0.694 10 0 ABAEHO CC(C)[C@H]1CNCCNCC[NH2+]1 39104481 343199201 /nfs/dbraw/zinc/19/92/01/343199201.db2.gz OCTMXSGOLMRNIM-SECBINFHSA-N 1 3 171.288 -0.207 10 0 ABAEHO CC(C)[C@H]1C[NH2+]CCNCCN1 39104481 343199203 /nfs/dbraw/zinc/19/92/03/343199203.db2.gz OCTMXSGOLMRNIM-SECBINFHSA-N 1 3 171.288 -0.207 10 0 ABAEHO C[C@H]1CN(CCC[NH3+])CCN1C 39113696 343199972 /nfs/dbraw/zinc/19/99/72/343199972.db2.gz ZGAXPWSLWRBYIM-VIFPVBQESA-N 1 3 171.288 -0.029 10 0 ABAEHO C[NH2+]CC[C@@H](C)N 40409164 343217789 /nfs/dbraw/zinc/21/77/89/343217789.db2.gz ZOKREBLWJYZZLL-RXMQYKEDSA-N 1 3 102.181 -0.057 10 0 ABAEHO CNCC[C@@H](C)[NH3+] 40409164 343217791 /nfs/dbraw/zinc/21/77/91/343217791.db2.gz ZOKREBLWJYZZLL-RXMQYKEDSA-N 1 3 102.181 -0.057 10 0 ABAEHO CNC1(CO)CC[NH2+]CC1 40695542 343221165 /nfs/dbraw/zinc/22/11/65/343221165.db2.gz CXORBDYMUYBLCJ-UHFFFAOYSA-N 1 3 144.218 -0.680 10 0 ABAEHO C[C@H]([NH3+])CC(=O)N[C@H]1CCCN(C)C1 40673733 343221260 /nfs/dbraw/zinc/22/12/60/343221260.db2.gz JZLZNDDQUAKMMO-IUCAKERBSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@H]([NH3+])CC(=O)N[C@@H]1CCCN(C)C1 40673731 343221293 /nfs/dbraw/zinc/22/12/93/343221293.db2.gz JZLZNDDQUAKMMO-DTWKUNHWSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@H]1CC[N@H+](C[C@H](O)CN)C1 40717830 343221739 /nfs/dbraw/zinc/22/17/39/343221739.db2.gz AZCBPGQUOSSREJ-JGVFFNPUSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@H]1CC[N@@H+](C[C@H](O)CN)C1 40717830 343221742 /nfs/dbraw/zinc/22/17/42/343221742.db2.gz AZCBPGQUOSSREJ-JGVFFNPUSA-N 1 3 158.245 -0.352 10 0 ABAEHO NC(=[NH2+])CCN1CCC[C@H](O)C1 42468713 343243834 /nfs/dbraw/zinc/24/38/34/343243834.db2.gz UKICYCDMTJYFIY-ZETCQYMHSA-N 1 3 171.244 -0.231 10 0 ABAEHO CN1CC[C@H](N2C[C@H]([NH3+])CC2=O)C1 42548863 343246093 /nfs/dbraw/zinc/24/60/93/343246093.db2.gz WGWTUZAOERAIMO-SFYZADRCSA-N 1 3 183.255 -0.750 10 0 ABAEHO CN1CC[C@@H](NC(=O)CC[NH3+])C1 42548434 343246513 /nfs/dbraw/zinc/24/65/13/343246513.db2.gz ZVQAIVUONCKGGH-SSDOTTSWSA-N 1 3 171.244 -0.845 10 0 ABAEHO C[C@H](C(N)=[NH2+])N1CCCN(C)CC1 43515258 343253718 /nfs/dbraw/zinc/25/37/18/343253718.db2.gz YWMUPHPAMZWHEU-MRVPVSSYSA-N 1 3 184.287 -0.052 10 0 ABAEHO CNC(=O)[C@H](C)N1CCC(C[NH3+])CC1 44514442 343267009 /nfs/dbraw/zinc/26/70/09/343267009.db2.gz AOUBJSQXNAXSTK-QMMMGPOBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)[C@@H](C)N1CCC(C[NH3+])CC1 44514444 343267241 /nfs/dbraw/zinc/26/72/41/343267241.db2.gz AOUBJSQXNAXSTK-MRVPVSSYSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN1CCc2nc(CC[NH3+])[nH]c2C1 45820841 343272497 /nfs/dbraw/zinc/27/24/97/343272497.db2.gz REOFKTOLQMIKLL-UHFFFAOYSA-N 1 3 180.255 -0.101 10 0 ABAEHO CN(C)C[C@]1(C[NH3+])CCOC1 51214400 343289391 /nfs/dbraw/zinc/28/93/91/343289391.db2.gz NKGSAAFQXGVKJN-MRVPVSSYSA-N 1 3 158.245 -0.087 10 0 ABAEHO C[NH+](C)C[C@]1(CN)CCOC1 51214400 343289393 /nfs/dbraw/zinc/28/93/93/343289393.db2.gz NKGSAAFQXGVKJN-MRVPVSSYSA-N 1 3 158.245 -0.087 10 0 ABAEHO CN(C)C[C@@]1(C[NH3+])CCOC1 51214401 343289535 /nfs/dbraw/zinc/28/95/35/343289535.db2.gz NKGSAAFQXGVKJN-QMMMGPOBSA-N 1 3 158.245 -0.087 10 0 ABAEHO C[NH+](C)C[C@@]1(CN)CCOC1 51214401 343289536 /nfs/dbraw/zinc/28/95/36/343289536.db2.gz NKGSAAFQXGVKJN-QMMMGPOBSA-N 1 3 158.245 -0.087 10 0 ABAEHO CNC(=O)CC[N@@H+]1CCCNCC1 51756479 343293098 /nfs/dbraw/zinc/29/30/98/343293098.db2.gz SCLHHGXMZUEAOR-UHFFFAOYSA-N 1 3 185.271 -0.582 10 0 ABAEHO CNC(=O)CC[N@H+]1CCCNCC1 51756479 343293100 /nfs/dbraw/zinc/29/31/00/343293100.db2.gz SCLHHGXMZUEAOR-UHFFFAOYSA-N 1 3 185.271 -0.582 10 0 ABAEHO CNC(=[NH2+])NC1CCN(C)CC1 52019633 343297891 /nfs/dbraw/zinc/29/78/91/343297891.db2.gz FEYFTEBPBHLNFC-UHFFFAOYSA-N 1 3 170.260 -0.176 10 0 ABAEHO CNC(=[NH2+])N[C@@H]1CCN2CCC[C@H]12 52035870 343298204 /nfs/dbraw/zinc/29/82/04/343298204.db2.gz PMEVJWNAPYPXTA-HTQZYQBOSA-N 1 3 182.271 -0.033 10 0 ABAEHO CNC(=[NH2+])N[C@H]1CCN2CCC[C@H]12 52035875 343298239 /nfs/dbraw/zinc/29/82/39/343298239.db2.gz PMEVJWNAPYPXTA-JGVFFNPUSA-N 1 3 182.271 -0.033 10 0 ABAEHO C[C@H]1C[C@@H]1NCC[NH3+] 52294273 343305297 /nfs/dbraw/zinc/30/52/97/343305297.db2.gz SUCUMBSADDKROS-WDSKDSINSA-N 1 3 114.192 -0.057 10 0 ABAEHO C[C@H]1C[C@H]1NCC[NH3+] 52294277 343305403 /nfs/dbraw/zinc/30/54/03/343305403.db2.gz SUCUMBSADDKROS-NTSWFWBYSA-N 1 3 114.192 -0.057 10 0 ABAEHO CCN1CCC(NC(N)=[NH2+])CC1 53278558 343313474 /nfs/dbraw/zinc/31/34/74/343313474.db2.gz OJSNFOGQLZKVKM-UHFFFAOYSA-N 1 3 170.260 -0.046 10 0 ABAEHO CN1CCC[C@H](N(C)C(N)=[NH2+])C1 53247450 343313611 /nfs/dbraw/zinc/31/36/11/343313611.db2.gz OOMGIEJYARJZPX-ZETCQYMHSA-N 1 3 170.260 -0.094 10 0 ABAEHO CN[C@@H](C)C[NH2+]CCOC 53493219 343314259 /nfs/dbraw/zinc/31/42/59/343314259.db2.gz SMLNOBJXOIXJOX-ZETCQYMHSA-N 1 3 146.234 -0.170 10 0 ABAEHO C[NH2+]CCNCCN(C)C 53387851 343314394 /nfs/dbraw/zinc/31/43/94/343314394.db2.gz RZUKIEHNKSVAOA-UHFFFAOYSA-N 1 3 145.250 -0.643 10 0 ABAEHO CN[C@H](C)C[NH2+]CCOC 53493222 343314571 /nfs/dbraw/zinc/31/45/71/343314571.db2.gz SMLNOBJXOIXJOX-SSDOTTSWSA-N 1 3 146.234 -0.170 10 0 ABAEHO COCCNC[C@@H](C)C[NH3+] 54346105 343321384 /nfs/dbraw/zinc/32/13/84/343321384.db2.gz WIQFUHZDFLVQEO-ZETCQYMHSA-N 1 3 146.234 -0.183 10 0 ABAEHO COCCNC[C@H](C)C[NH3+] 54346108 343321863 /nfs/dbraw/zinc/32/18/63/343321863.db2.gz WIQFUHZDFLVQEO-SSDOTTSWSA-N 1 3 146.234 -0.183 10 0 ABAEHO CN1CCC[C@H](N(C)C2C[NH2+]C2)C1 54931648 343331546 /nfs/dbraw/zinc/33/15/46/343331546.db2.gz DQAVPXLNMZOOTH-VIFPVBQESA-N 1 3 183.299 -0.016 10 0 ABAEHO C1CN(CCN2CC[NH2+]CC2)C1 59821767 343347922 /nfs/dbraw/zinc/34/79/22/343347922.db2.gz UMUZZJPDRCLWKO-UHFFFAOYSA-N 1 3 169.272 -0.403 10 0 ABAEHO CN(C)C1CN(C2CC[NH2+]CC2)C1 59822952 343348016 /nfs/dbraw/zinc/34/80/16/343348016.db2.gz KWOHPNYWDDHIFQ-UHFFFAOYSA-N 1 3 183.299 -0.016 10 0 ABAEHO C[C@H](O)CN[C@@H](C)C[NH3+] 60044988 343350060 /nfs/dbraw/zinc/35/00/60/343350060.db2.gz FPHKYQIDIXQGFS-WDSKDSINSA-N 1 3 132.207 -0.696 10 0 ABAEHO C[C@@H](C[NH3+])NC[C@@H](C)O 60044974 343350078 /nfs/dbraw/zinc/35/00/78/343350078.db2.gz FPHKYQIDIXQGFS-NTSWFWBYSA-N 1 3 132.207 -0.696 10 0 ABAEHO C[C@H](O)CN[C@H](C)C[NH3+] 60044994 343350178 /nfs/dbraw/zinc/35/01/78/343350178.db2.gz FPHKYQIDIXQGFS-RITPCOANSA-N 1 3 132.207 -0.696 10 0 ABAEHO C[C@@H](O)CN[C@H](C)C[NH3+] 60044978 343350200 /nfs/dbraw/zinc/35/02/00/343350200.db2.gz FPHKYQIDIXQGFS-PHDIDXHHSA-N 1 3 132.207 -0.696 10 0 ABAEHO C[NH2+]C(C)(C)C(=O)N1CCCNCC1 61300461 343355545 /nfs/dbraw/zinc/35/55/45/343355545.db2.gz JEPUOXKULXEVFR-UHFFFAOYSA-N 1 3 199.298 -0.194 10 0 ABAEHO C[C@H](CN1CC[C@H](O)C1)C(N)=[NH2+] 61710594 343362248 /nfs/dbraw/zinc/36/22/48/343362248.db2.gz SZFKLLYAOFRQNM-RQJHMYQMSA-N 1 3 171.244 -0.375 10 0 ABAEHO C[C@@H](CC(N)=[NH2+])N1CC[C@H](O)C1 61710595 343362403 /nfs/dbraw/zinc/36/24/03/343362403.db2.gz QVYSTZPTXCAESF-BQBZGAKWSA-N 1 3 171.244 -0.232 10 0 ABAEHO C[C@H](CC[NH3+])N1CC[C@H](O)C1 61710140 343362431 /nfs/dbraw/zinc/36/24/31/343362431.db2.gz GZPUXNBWXNFFMQ-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H](CCN)[N@@H+]1CC[C@H](O)C1 61710140 343362432 /nfs/dbraw/zinc/36/24/32/343362432.db2.gz GZPUXNBWXNFFMQ-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H](CCN)[N@H+]1CC[C@H](O)C1 61710140 343362433 /nfs/dbraw/zinc/36/24/33/343362433.db2.gz GZPUXNBWXNFFMQ-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H](C[NH3+])CN1CC[C@H](O)C1 61710192 343362439 /nfs/dbraw/zinc/36/24/39/343362439.db2.gz FCKCADPOBAWFCA-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@@H](CN1CC[C@H](O)C1)C(N)=[NH2+] 61710593 343362466 /nfs/dbraw/zinc/36/24/66/343362466.db2.gz SZFKLLYAOFRQNM-BQBZGAKWSA-N 1 3 171.244 -0.375 10 0 ABAEHO NC(=[NH2+])CCN1CC[C@@H](O)C1 61710590 343362532 /nfs/dbraw/zinc/36/25/32/343362532.db2.gz ZIJGXOQHAABKNP-ZCFIWIBFSA-N 1 3 157.217 -0.621 10 0 ABAEHO C[C@H]1C[N@H+](C[C@H](O)CN)CCCO1 61916902 343367085 /nfs/dbraw/zinc/36/70/85/343367085.db2.gz OKXLXLGEYVDENO-DTWKUNHWSA-N 1 3 188.271 -0.583 10 0 ABAEHO C[C@H]1C[N@@H+](C[C@H](O)CN)CCCO1 61916902 343367086 /nfs/dbraw/zinc/36/70/86/343367086.db2.gz OKXLXLGEYVDENO-DTWKUNHWSA-N 1 3 188.271 -0.583 10 0 ABAEHO CN(C)[C@@]1(CN)CC[N@H+](C)C1 61990085 343368627 /nfs/dbraw/zinc/36/86/27/343368627.db2.gz FXANMOQIEFPBCO-MRVPVSSYSA-N 1 3 157.261 -0.419 10 0 ABAEHO CN(C)[C@@]1(CN)CC[N@@H+](C)C1 61990085 343368628 /nfs/dbraw/zinc/36/86/28/343368628.db2.gz FXANMOQIEFPBCO-MRVPVSSYSA-N 1 3 157.261 -0.419 10 0 ABAEHO CN1CC[C@](C[NH3+])(N(C)C)C1 61990085 343368629 /nfs/dbraw/zinc/36/86/29/343368629.db2.gz FXANMOQIEFPBCO-MRVPVSSYSA-N 1 3 157.261 -0.419 10 0 ABAEHO CN1CC[C@@H]([NH2+]CCN)C1 61988945 343368651 /nfs/dbraw/zinc/36/86/51/343368651.db2.gz OVLNSRGDFITPQV-SSDOTTSWSA-N 1 3 143.234 -0.761 10 0 ABAEHO CN1CC[C@@H](NCC[NH3+])C1 61988945 343368652 /nfs/dbraw/zinc/36/86/52/343368652.db2.gz OVLNSRGDFITPQV-SSDOTTSWSA-N 1 3 143.234 -0.761 10 0 ABAEHO C[N@@H+]1CC[C@](CN)(N2CCOCC2)C1 61989997 343368690 /nfs/dbraw/zinc/36/86/90/343368690.db2.gz NPRDYDYWMCHSPD-SNVBAGLBSA-N 1 3 199.298 -0.648 10 0 ABAEHO C[N@H+]1CC[C@](CN)(N2CCOCC2)C1 61989997 343368691 /nfs/dbraw/zinc/36/86/91/343368691.db2.gz NPRDYDYWMCHSPD-SNVBAGLBSA-N 1 3 199.298 -0.648 10 0 ABAEHO C[N@@H+]1CC[C@@](CN)(N2CCOCC2)C1 61989996 343368863 /nfs/dbraw/zinc/36/88/63/343368863.db2.gz NPRDYDYWMCHSPD-JTQLQIEISA-N 1 3 199.298 -0.648 10 0 ABAEHO C[N@H+]1CC[C@@](CN)(N2CCOCC2)C1 61989996 343368865 /nfs/dbraw/zinc/36/88/65/343368865.db2.gz NPRDYDYWMCHSPD-JTQLQIEISA-N 1 3 199.298 -0.648 10 0 ABAEHO CN(C)[C@]1(CN)CC[N@H+](C)C1 61990084 343368930 /nfs/dbraw/zinc/36/89/30/343368930.db2.gz FXANMOQIEFPBCO-QMMMGPOBSA-N 1 3 157.261 -0.419 10 0 ABAEHO CN(C)[C@]1(CN)CC[N@@H+](C)C1 61990084 343368932 /nfs/dbraw/zinc/36/89/32/343368932.db2.gz FXANMOQIEFPBCO-QMMMGPOBSA-N 1 3 157.261 -0.419 10 0 ABAEHO CN1CC[C@@](C[NH3+])(N(C)C)C1 61990084 343368935 /nfs/dbraw/zinc/36/89/35/343368935.db2.gz FXANMOQIEFPBCO-QMMMGPOBSA-N 1 3 157.261 -0.419 10 0 ABAEHO CN1CC[C@H]([NH2+]CCN)C1 61988943 343368987 /nfs/dbraw/zinc/36/89/87/343368987.db2.gz OVLNSRGDFITPQV-ZETCQYMHSA-N 1 3 143.234 -0.761 10 0 ABAEHO CN1CC[C@H](NCC[NH3+])C1 61988943 343368989 /nfs/dbraw/zinc/36/89/89/343368989.db2.gz OVLNSRGDFITPQV-ZETCQYMHSA-N 1 3 143.234 -0.761 10 0 ABAEHO CN1CC[C@@H](N2CC[C@H]([NH3+])C2)C1 61991757 343369380 /nfs/dbraw/zinc/36/93/80/343369380.db2.gz QUWFRLZWKGYLQD-DTWKUNHWSA-N 1 3 169.272 -0.277 10 0 ABAEHO CN1CC[C@H](N2CCC[NH2+]CC2)C1 61991730 343369423 /nfs/dbraw/zinc/36/94/23/343369423.db2.gz JGLSNHPZXGYHPU-JTQLQIEISA-N 1 3 183.299 -0.014 10 0 ABAEHO CN1CC[C@@H](N2CCC[NH2+]CC2)C1 61991731 343369497 /nfs/dbraw/zinc/36/94/97/343369497.db2.gz JGLSNHPZXGYHPU-SNVBAGLBSA-N 1 3 183.299 -0.014 10 0 ABAEHO CN1CC[C@H](N2CC[C@H]([NH3+])C2)C1 61991756 343369625 /nfs/dbraw/zinc/36/96/25/343369625.db2.gz QUWFRLZWKGYLQD-IUCAKERBSA-N 1 3 169.272 -0.277 10 0 ABAEHO CN1CCN(c2ncc(C[NH3+])[nH]2)CC1 62820868 343382581 /nfs/dbraw/zinc/38/25/81/343382581.db2.gz ALBOYHFHIURWCS-UHFFFAOYSA-N 1 3 195.270 -0.380 10 0 ABAEHO C[NH2+]CC(=O)N1CC[C@H](N(C)C)C1 62972297 343389143 /nfs/dbraw/zinc/38/91/43/343389143.db2.gz ILVLONQVNJHJSU-QMMMGPOBSA-N 1 3 185.271 -0.632 10 0 ABAEHO CNCC(=O)N1CC[C@H]([NH+](C)C)C1 62972297 343389145 /nfs/dbraw/zinc/38/91/45/343389145.db2.gz ILVLONQVNJHJSU-QMMMGPOBSA-N 1 3 185.271 -0.632 10 0 ABAEHO C[NH2+]CC(=O)N1CC[C@@H](N(C)C)C1 62972298 343389175 /nfs/dbraw/zinc/38/91/75/343389175.db2.gz ILVLONQVNJHJSU-MRVPVSSYSA-N 1 3 185.271 -0.632 10 0 ABAEHO CNCC(=O)N1CC[C@@H]([NH+](C)C)C1 62972298 343389176 /nfs/dbraw/zinc/38/91/76/343389176.db2.gz ILVLONQVNJHJSU-MRVPVSSYSA-N 1 3 185.271 -0.632 10 0 ABAEHO C[C@H]1NCCCN(CC[NH+](C)C)C1=O 63215085 343405963 /nfs/dbraw/zinc/40/59/63/343405963.db2.gz LOAUOVPOMHMXFZ-SECBINFHSA-N 1 3 199.298 -0.242 10 0 ABAEHO C[C@@H]1NCCCN(CC[NH+](C)C)C1=O 63215086 343406541 /nfs/dbraw/zinc/40/65/41/343406541.db2.gz LOAUOVPOMHMXFZ-VIFPVBQESA-N 1 3 199.298 -0.242 10 0 ABAEHO C[NH2+][C@H](C)CCN 66147880 343409496 /nfs/dbraw/zinc/40/94/96/343409496.db2.gz JTYYWQRSEPVEHP-RXMQYKEDSA-N 1 3 102.181 -0.057 10 0 ABAEHO C[NH2+][C@@H](C)CCN 66147877 343409499 /nfs/dbraw/zinc/40/94/99/343409499.db2.gz JTYYWQRSEPVEHP-YFKPBYRVSA-N 1 3 102.181 -0.057 10 0 ABAEHO CC(C)(N)c1cn(CC[NH3+])nn1 69680429 343432666 /nfs/dbraw/zinc/43/26/66/343432666.db2.gz LGECMLPGEWSYQH-UHFFFAOYSA-N 1 3 169.232 -0.569 10 0 ABAEHO O[C@@]1([C@H]2CCC[NH2+]2)CCNC1 69843023 343445687 /nfs/dbraw/zinc/44/56/87/343445687.db2.gz WSECZJOGGSMEOP-SFYZADRCSA-N 1 3 156.229 -0.537 10 0 ABAEHO C[C@H]1CC[N@@H+](C[C@@H](C)C(N)=O)C[C@@H]1N 69720291 343436899 /nfs/dbraw/zinc/43/68/99/343436899.db2.gz ZDTAHSJKPVKSFR-YIZRAAEISA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@H]1CC[N@H+](C[C@@H](C)C(N)=O)C[C@@H]1N 69720291 343436902 /nfs/dbraw/zinc/43/69/02/343436902.db2.gz ZDTAHSJKPVKSFR-YIZRAAEISA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@H](C[N@@H+]1CC[C@@H](C)[C@@H](N)C1)C(N)=O 69720290 343437372 /nfs/dbraw/zinc/43/73/72/343437372.db2.gz ZDTAHSJKPVKSFR-HLTSFMKQSA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@H](C[N@H+]1CC[C@@H](C)[C@@H](N)C1)C(N)=O 69720290 343437374 /nfs/dbraw/zinc/43/73/74/343437374.db2.gz ZDTAHSJKPVKSFR-HLTSFMKQSA-N 1 3 199.298 -0.223 10 0 ABAEHO O[C@]1([C@H]2CCCCN2)CC[NH2+]C1 69843018 343445586 /nfs/dbraw/zinc/44/55/86/343445586.db2.gz SUYHFYJNIBUWLM-RKDXNWHRSA-N 1 3 170.256 -0.147 10 0 ABAEHO O[C@@]1([C@H]2CCCCN2)CC[NH2+]C1 69843013 343445760 /nfs/dbraw/zinc/44/57/60/343445760.db2.gz SUYHFYJNIBUWLM-BDAKNGLRSA-N 1 3 170.256 -0.147 10 0 ABAEHO O[C@@]1([C@@H]2CCCCN2)CC[NH2+]C1 69843011 343446004 /nfs/dbraw/zinc/44/60/04/343446004.db2.gz SUYHFYJNIBUWLM-IUCAKERBSA-N 1 3 170.256 -0.147 10 0 ABAEHO O[C@]1([C@@H]2CCCCN2)CC[NH2+]C1 69843016 343446036 /nfs/dbraw/zinc/44/60/36/343446036.db2.gz SUYHFYJNIBUWLM-DTWKUNHWSA-N 1 3 170.256 -0.147 10 0 ABAEHO O[C@]1([C@H]2CCC[NH2+]2)CCNC1 69843027 343446229 /nfs/dbraw/zinc/44/62/29/343446229.db2.gz WSECZJOGGSMEOP-HTQZYQBOSA-N 1 3 156.229 -0.537 10 0 ABAEHO O[C@@]1([C@@H]2CCC[NH2+]2)CCNC1 69843024 343446524 /nfs/dbraw/zinc/44/65/24/343446524.db2.gz WSECZJOGGSMEOP-YUMQZZPRSA-N 1 3 156.229 -0.537 10 0 ABAEHO O[C@]1([C@@H]2CCC[NH2+]2)CCNC1 69843028 343446558 /nfs/dbraw/zinc/44/65/58/343446558.db2.gz WSECZJOGGSMEOP-JGVFFNPUSA-N 1 3 156.229 -0.537 10 0 ABAEHO C[C@@H]1C[C@@](N)(C[NH3+])CCO1 69892247 343451347 /nfs/dbraw/zinc/45/13/47/343451347.db2.gz PPXWFPRRDMZOQD-RNFRBKRXSA-N 1 3 144.218 -0.159 10 0 ABAEHO C[C@@H]1C[C@](N)(C[NH3+])CCO1 69892245 343451419 /nfs/dbraw/zinc/45/14/19/343451419.db2.gz PPXWFPRRDMZOQD-RQJHMYQMSA-N 1 3 144.218 -0.159 10 0 ABAEHO C[C@H]1C[C@](N)(C[NH3+])CCO1 69892246 343451515 /nfs/dbraw/zinc/45/15/15/343451515.db2.gz PPXWFPRRDMZOQD-BQBZGAKWSA-N 1 3 144.218 -0.159 10 0 ABAEHO C[C@H]1C[C@@](N)(C[NH3+])CCO1 69892248 343451740 /nfs/dbraw/zinc/45/17/40/343451740.db2.gz PPXWFPRRDMZOQD-NKWVEPMBSA-N 1 3 144.218 -0.159 10 0 ABAEHO CCN[C@@H](C)[C@@]1(O)CC[NH2+]C1 69939406 343456253 /nfs/dbraw/zinc/45/62/53/343456253.db2.gz 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C[C@H](CN1CCC[C@H](N)C1=O)[NH+](C)C 70061864 343471439 /nfs/dbraw/zinc/47/14/39/343471439.db2.gz ASOMXPBXJFGMKF-BDAKNGLRSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@H](CN1CC[C@@H](N)C1=O)[NH+](C)C 70061862 343471474 /nfs/dbraw/zinc/47/14/74/343471474.db2.gz JJDBSJJXGIVENY-HTQZYQBOSA-N 1 3 185.271 -0.504 10 0 ABAEHO C[C@H](CN1CC[C@H](N)C1=O)[NH+](C)C 70061860 343471531 /nfs/dbraw/zinc/47/15/31/343471531.db2.gz JJDBSJJXGIVENY-SFYZADRCSA-N 1 3 185.271 -0.504 10 0 ABAEHO C[C@@H](CN1CC[C@H](N)C1=O)[NH+](C)C 70061859 343471645 /nfs/dbraw/zinc/47/16/45/343471645.db2.gz JJDBSJJXGIVENY-YUMQZZPRSA-N 1 3 185.271 -0.504 10 0 ABAEHO C[C@H](CN1CCC[C@@H](N)C1=O)[NH+](C)C 70061866 343471730 /nfs/dbraw/zinc/47/17/30/343471730.db2.gz ASOMXPBXJFGMKF-RKDXNWHRSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@@H](CN1CCC[C@H](N)C1=O)[NH+](C)C 70061863 343471856 /nfs/dbraw/zinc/47/18/56/343471856.db2.gz ASOMXPBXJFGMKF-IUCAKERBSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@@H](CN1CCC[C@@H](N)C1=O)[NH+](C)C 70061865 343471815 /nfs/dbraw/zinc/47/18/15/343471815.db2.gz ASOMXPBXJFGMKF-DTWKUNHWSA-N 1 3 199.298 -0.114 10 0 ABAEHO N[C@H]1CCN(CC[NH+]2CCCC2)C1=O 70062435 343472345 /nfs/dbraw/zinc/47/23/45/343472345.db2.gz RHKKTHJRNWOOAK-VIFPVBQESA-N 1 3 197.282 -0.358 10 0 ABAEHO C[NH2+][C@H]1CCN([C@H]2CCN(C)C2)C1=O 70560722 343490867 /nfs/dbraw/zinc/49/08/67/343490867.db2.gz CUCQQQGPSMDPDF-IUCAKERBSA-N 1 3 197.282 -0.489 10 0 ABAEHO C[NH2+][C@H]1CCN([C@@H]2CCN(C)C2)C1=O 70560720 343490942 /nfs/dbraw/zinc/49/09/42/343490942.db2.gz CUCQQQGPSMDPDF-BDAKNGLRSA-N 1 3 197.282 -0.489 10 0 ABAEHO C[NH2+][C@@H]1CCN([C@@H]2CCN(C)C2)C1=O 70560719 343490981 /nfs/dbraw/zinc/49/09/81/343490981.db2.gz CUCQQQGPSMDPDF-RKDXNWHRSA-N 1 3 197.282 -0.489 10 0 ABAEHO NCc1cnc(N2CC[NH2+]CC2)cn1 70581367 343494914 /nfs/dbraw/zinc/49/49/14/343494914.db2.gz HWOJCWKISBDDDM-UHFFFAOYSA-N 1 3 193.254 -0.655 10 0 ABAEHO C[NH2+][C@H]1CCN([C@@H]2CCN(C)C2)C1 70586099 343497010 /nfs/dbraw/zinc/49/70/10/343497010.db2.gz PHPRLXGHFUNBRA-VHSXEESVSA-N 1 3 183.299 -0.016 10 0 ABAEHO CN1CCC(C[NH3+])(NC(N)=O)CC1 70626842 343507350 /nfs/dbraw/zinc/50/73/50/343507350.db2.gz CIQDYJRQRNONFE-UHFFFAOYSA-N 1 3 186.259 -0.922 10 0 ABAEHO C[C@H](O)[C@@H]([NH3+])CNc1nccn1C 70648135 343517962 /nfs/dbraw/zinc/51/79/62/343517962.db2.gz LYGLPBBYTSSYBS-BQBZGAKWSA-N 1 3 184.243 -0.460 10 0 ABAEHO C[C@@H](O)[C@@H]([NH3+])CNc1nccn1C 70648136 343518025 /nfs/dbraw/zinc/51/80/25/343518025.db2.gz LYGLPBBYTSSYBS-RQJHMYQMSA-N 1 3 184.243 -0.460 10 0 ABAEHO C[C@H](O)[C@H]([NH3+])CNc1nccn1C 70648133 343518102 /nfs/dbraw/zinc/51/81/02/343518102.db2.gz LYGLPBBYTSSYBS-NKWVEPMBSA-N 1 3 184.243 -0.460 10 0 ABAEHO C[C@@H](O)[C@H]([NH3+])CNc1nccn1C 70648134 343518111 /nfs/dbraw/zinc/51/81/11/343518111.db2.gz LYGLPBBYTSSYBS-RNFRBKRXSA-N 1 3 184.243 -0.460 10 0 ABAEHO CN1CC[C@H](CN(C)C(N)=[NH2+])C1 70823171 343533999 /nfs/dbraw/zinc/53/39/99/343533999.db2.gz DSOKRROABGIGKB-ZETCQYMHSA-N 1 3 170.260 -0.237 10 0 ABAEHO CN1CC[C@@H](N(C)[C@@H]2CC[NH2+]C2)C1 70893140 343539230 /nfs/dbraw/zinc/53/92/30/343539230.db2.gz HEDVZQCZCJEZGS-NXEZZACHSA-N 1 3 183.299 -0.016 10 0 ABAEHO CN1CC[C@H](N(C)[C@@H]2CC[NH2+]C2)C1 70893135 343539244 /nfs/dbraw/zinc/53/92/44/343539244.db2.gz HEDVZQCZCJEZGS-ZJUUUORDSA-N 1 3 183.299 -0.016 10 0 ABAEHO C[C@@H]1CCC[C@@](N)(C(=O)NCC[NH3+])C1 70904479 343540883 /nfs/dbraw/zinc/54/08/83/343540883.db2.gz VUQAXBBNRTUBCF-SCZZXKLOSA-N 1 3 199.298 -0.031 10 0 ABAEHO C[C@H]1CCC[C@@](N)(C(=O)NCC[NH3+])C1 70904486 343540951 /nfs/dbraw/zinc/54/09/51/343540951.db2.gz VUQAXBBNRTUBCF-WPRPVWTQSA-N 1 3 199.298 -0.031 10 0 ABAEHO C[C@H]1CCC[C@](N)(C(=O)NCC[NH3+])C1 70904474 343541073 /nfs/dbraw/zinc/54/10/73/343541073.db2.gz VUQAXBBNRTUBCF-WCBMZHEXSA-N 1 3 199.298 -0.031 10 0 ABAEHO C[C@@H]1CCC[C@](N)(C(=O)NCC[NH3+])C1 70904468 343541079 /nfs/dbraw/zinc/54/10/79/343541079.db2.gz VUQAXBBNRTUBCF-PSASIEDQSA-N 1 3 199.298 -0.031 10 0 ABAEHO COC(=O)CCN(C)CCC[NH3+] 71048820 343549941 /nfs/dbraw/zinc/54/99/41/343549941.db2.gz CCVKXOVXBGNMQC-UHFFFAOYSA-N 1 3 174.244 -0.170 10 0 ABAEHO C[N@@H+]1C[C@H]2C(N)[C@H]2C1 72193747 343560806 /nfs/dbraw/zinc/56/08/06/343560806.db2.gz YSRSYYHGSQMAFV-XEAPYIEGSA-N 1 3 112.176 -0.495 10 0 ABAEHO C[N@H+]1C[C@H]2C(N)[C@H]2C1 72193747 343560810 /nfs/dbraw/zinc/56/08/10/343560810.db2.gz YSRSYYHGSQMAFV-XEAPYIEGSA-N 1 3 112.176 -0.495 10 0 ABAEHO OCCCCN1C[C@@H]2C[NH2+]C[C@H]2C1 82416889 343602836 /nfs/dbraw/zinc/60/28/36/343602836.db2.gz CIARHQACVWYGOV-UWVGGRQHSA-N 1 3 184.283 -0.090 10 0 ABAEHO OCCCCN1C[C@@H]2C[NH2+]C[C@@H]2C1 82416888 343602991 /nfs/dbraw/zinc/60/29/91/343602991.db2.gz CIARHQACVWYGOV-AOOOYVTPSA-N 1 3 184.283 -0.090 10 0 ABAEHO OCCCCN1C[C@H]2C[NH2+]C[C@@H]2C1 82416891 343603214 /nfs/dbraw/zinc/60/32/14/343603214.db2.gz CIARHQACVWYGOV-NXEZZACHSA-N 1 3 184.283 -0.090 10 0 ABAEHO CC(C)(O)CN1C[C@H]2C[NH2+]C[C@@H]2C1 82419267 343603815 /nfs/dbraw/zinc/60/38/15/343603815.db2.gz JPIIUBRYPVPFFF-RKDXNWHRSA-N 1 3 184.283 -0.092 10 0 ABAEHO CC(C)(O)CN1C[C@@H]2C[NH2+]C[C@H]2C1 82419268 343603891 /nfs/dbraw/zinc/60/38/91/343603891.db2.gz JPIIUBRYPVPFFF-IUCAKERBSA-N 1 3 184.283 -0.092 10 0 ABAEHO CN(C)CC[NH2+]CC(C)(C)N 84427387 343636933 /nfs/dbraw/zinc/63/69/33/343636933.db2.gz ZQRFQTPAUDYKBF-UHFFFAOYSA-N 1 3 159.277 -0.125 10 0 ABAEHO CN(C)CCNCC(C)(C)[NH3+] 84427387 343636935 /nfs/dbraw/zinc/63/69/35/343636935.db2.gz ZQRFQTPAUDYKBF-UHFFFAOYSA-N 1 3 159.277 -0.125 10 0 ABAEHO CNC(=O)CCN1C[C@@H]2C[NH2+]C[C@@H]2C1 88301042 343670369 /nfs/dbraw/zinc/67/03/69/343670369.db2.gz DKNXEBQOHYRVOV-DTORHVGOSA-N 1 3 197.282 -0.726 10 0 ABAEHO CNC(=O)CCN1C[C@H]2C[NH2+]C[C@@H]2C1 88301044 343670380 /nfs/dbraw/zinc/67/03/80/343670380.db2.gz DKNXEBQOHYRVOV-RKDXNWHRSA-N 1 3 197.282 -0.726 10 0 ABAEHO C[C@H](N)C(=O)N1CC[C@]2(CC[NH2+]2)C1 95088908 343680017 /nfs/dbraw/zinc/68/00/17/343680017.db2.gz DKLDYLNFVRHPRH-IONNQARKSA-N 1 3 183.255 -0.702 10 0 ABAEHO C[C@H](N)C(=O)N1CC[C@@]2(CC[NH2+]2)C1 95088910 343680146 /nfs/dbraw/zinc/68/01/46/343680146.db2.gz DKLDYLNFVRHPRH-CBAPKCEASA-N 1 3 183.255 -0.702 10 0 ABAEHO C[C@H](N)C(=O)N1CCC2(CC([NH3+])C2)C1 95088868 343680165 /nfs/dbraw/zinc/68/01/65/343680165.db2.gz BGZYPMFKBWRDBP-JEUQWKINSA-N 1 3 197.282 -0.327 10 0 ABAEHO CC(C)N[C@H](CCO)C1C[NH2+]C1 95088362 343680389 /nfs/dbraw/zinc/68/03/89/343680389.db2.gz WIKVKZCTNVUBLB-SECBINFHSA-N 1 3 172.272 -0.045 10 0 ABAEHO CC(C)[NH2+][C@H](CCO)C1CNC1 95088362 343680391 /nfs/dbraw/zinc/68/03/91/343680391.db2.gz WIKVKZCTNVUBLB-SECBINFHSA-N 1 3 172.272 -0.045 10 0 ABAEHO CC(C)N[C@@H](CCO)C1C[NH2+]C1 95088361 343680411 /nfs/dbraw/zinc/68/04/11/343680411.db2.gz WIKVKZCTNVUBLB-VIFPVBQESA-N 1 3 172.272 -0.045 10 0 ABAEHO CC(C)[NH2+][C@@H](CCO)C1CNC1 95088361 343680412 /nfs/dbraw/zinc/68/04/12/343680412.db2.gz WIKVKZCTNVUBLB-VIFPVBQESA-N 1 3 172.272 -0.045 10 0 ABAEHO [NH3+]C1CCC(N2CC(O)C2)CC1 98184681 343707084 /nfs/dbraw/zinc/70/70/84/343707084.db2.gz NIBKZZCBXJBIJN-UHFFFAOYSA-N 1 3 170.256 -0.067 10 0 ABAEHO C[C@@H]1N[C@H](C)[C@H](CN)[NH2+][C@H]1C 102136215 343725219 /nfs/dbraw/zinc/72/52/19/343725219.db2.gz ZYICTWURWQCBBC-HSNKUXOKSA-N 1 3 157.261 -0.328 10 0 ABAEHO C[C@@H]1N[C@@H](C[NH3+])[C@@H](C)N[C@H]1C 102136215 343725222 /nfs/dbraw/zinc/72/52/22/343725222.db2.gz ZYICTWURWQCBBC-HSNKUXOKSA-N 1 3 157.261 -0.328 10 0 ABAEHO CO[C@@]1(CN)CC[N@@H+](C)C1 107157136 343744974 /nfs/dbraw/zinc/74/49/74/343744974.db2.gz DYNBCURNGJFUCM-SSDOTTSWSA-N 1 3 144.218 -0.334 10 0 ABAEHO C[C@H](O)CN(CCC[NH3+])C[C@@H](C)O 104393799 343731387 /nfs/dbraw/zinc/73/13/87/343731387.db2.gz FYYUTGDAKCRTMZ-DTORHVGOSA-N 1 3 190.287 -0.601 10 0 ABAEHO C[C@H](O)CN(CCC[NH3+])C[C@H](C)O 104393803 343731673 /nfs/dbraw/zinc/73/16/73/343731673.db2.gz FYYUTGDAKCRTMZ-IUCAKERBSA-N 1 3 190.287 -0.601 10 0 ABAEHO N[C@@H]1[C@@H]2C[NH2+]C[C@@H]21 104589618 343733613 /nfs/dbraw/zinc/73/36/13/343733613.db2.gz MNUHYQZBNHDABI-ZXFHETKHSA-N 1 3 98.149 -0.837 10 0 ABAEHO OC1CN(CC2CC[NH2+]CC2)C1 107122815 343741940 /nfs/dbraw/zinc/74/19/40/343741940.db2.gz GZYBBQAUNKESRF-UHFFFAOYSA-N 1 3 170.256 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168.244 -0.633 10 0 ABAEHO C[C@H]1C[C@]2(C[NH+]=C(N)N2)CN1C 148231165 344051426 /nfs/dbraw/zinc/05/14/26/344051426.db2.gz GITNHUIHNDTGSH-XPUUQOCRSA-N 1 3 168.244 -0.633 10 0 ABAEHO C[C@H]1C[C@@]2(C[NH+]=C(N)N2)CN1C 148230763 344051516 /nfs/dbraw/zinc/05/15/16/344051516.db2.gz GITNHUIHNDTGSH-POYBYMJQSA-N 1 3 168.244 -0.633 10 0 ABAEHO C[C@@H]1C[C@@]2(C[NH+]=C(N)N2)CN1C 148230565 344051629 /nfs/dbraw/zinc/05/16/29/344051629.db2.gz GITNHUIHNDTGSH-HTRCEHHLSA-N 1 3 168.244 -0.633 10 0 ABAEHO CNCC1([NH3+])CCOCC1 149781303 344071324 /nfs/dbraw/zinc/07/13/24/344071324.db2.gz QKLOIRXLTKXOII-UHFFFAOYSA-N 1 3 144.218 -0.286 10 0 ABAEHO CNC(=[NH2+])C[C@@H]1CN(C)CCN1C 149832371 344072010 /nfs/dbraw/zinc/07/20/10/344072010.db2.gz CFAYAJOXVRLNNY-MRVPVSSYSA-N 1 3 184.287 -0.181 10 0 ABAEHO CNC(=[NH2+])C[C@H]1CN(C)CCN1C 149832602 344072221 /nfs/dbraw/zinc/07/22/21/344072221.db2.gz CFAYAJOXVRLNNY-QMMMGPOBSA-N 1 3 184.287 -0.181 10 0 ABAEHO C[C@H]1C[C@@H]([NH3+])CCN1CCC(N)=O 156178167 344080907 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/nfs/dbraw/zinc/26/89/97/344268997.db2.gz FHMFJLQEBMULQF-ZETCQYMHSA-N 1 3 168.244 -0.761 10 0 ABAEHO C1CC[C@@H](CNC2=[NH+]CCN2)NC1 165794519 344269593 /nfs/dbraw/zinc/26/95/93/344269593.db2.gz PQKLBVONCSMLEV-QMMMGPOBSA-N 1 3 182.271 -0.323 10 0 ABAEHO C1CC[C@H](CNC2=[NH+]CCN2)NC1 165794638 344269784 /nfs/dbraw/zinc/26/97/84/344269784.db2.gz PQKLBVONCSMLEV-MRVPVSSYSA-N 1 3 182.271 -0.323 10 0 ABAEHO NC1CC(NC2=[NH+]CCN2)C1 165792142 344269829 /nfs/dbraw/zinc/26/98/29/344269829.db2.gz LYJWRJCBHVJAIR-UHFFFAOYSA-N 1 3 154.217 -0.975 10 0 ABAEHO C1CNC[C@@H](NC2=[NH+]CCN2)C1 165799072 344270209 /nfs/dbraw/zinc/27/02/09/344270209.db2.gz GGJYWRXNWDPRHD-ZETCQYMHSA-N 1 3 168.244 -0.713 10 0 ABAEHO C1CNC[C@H](NC2=[NH+]CCN2)C1 165799187 344270241 /nfs/dbraw/zinc/27/02/41/344270241.db2.gz GGJYWRXNWDPRHD-SSDOTTSWSA-N 1 3 168.244 -0.713 10 0 ABAEHO C[C@H](N)c1cn(CC[NH3+])nn1 167114309 344297325 /nfs/dbraw/zinc/29/73/25/344297325.db2.gz WXHKYVJSYVNXQL-YFKPBYRVSA-N 1 3 155.205 -0.744 10 0 ABAEHO C[C@@H](N)c1cn(CC[NH3+])nn1 167114418 344297968 /nfs/dbraw/zinc/29/79/68/344297968.db2.gz WXHKYVJSYVNXQL-RXMQYKEDSA-N 1 3 155.205 -0.744 10 0 ABAEHO C[C@H](CO)N[C@H]1CC[C@@H]([NH3+])C1 167638258 344310073 /nfs/dbraw/zinc/31/00/73/344310073.db2.gz OYAAJKMJJRCKLR-PRJMDXOYSA-N 1 3 158.245 -0.163 10 0 ABAEHO C[C@H](CO)N[C@@H]1CC[C@@H]([NH3+])C1 167638148 344310139 /nfs/dbraw/zinc/31/01/39/344310139.db2.gz OYAAJKMJJRCKLR-BWZBUEFSSA-N 1 3 158.245 -0.163 10 0 ABAEHO C[NH2+]CC1(CN)CCOCC1 168275194 344326857 /nfs/dbraw/zinc/32/68/57/344326857.db2.gz CUSQJIGLESGGRF-UHFFFAOYSA-N 1 3 158.245 -0.039 10 0 ABAEHO CC1=CC[N@H+](C[C@@H](O)CN)CC1 168459396 344331305 /nfs/dbraw/zinc/33/13/05/344331305.db2.gz CGUWZTOWMMWYEM-VIFPVBQESA-N 1 3 170.256 -0.042 10 0 ABAEHO CC1=CC[N@@H+](C[C@@H](O)CN)CC1 168459396 344331306 /nfs/dbraw/zinc/33/13/06/344331306.db2.gz CGUWZTOWMMWYEM-VIFPVBQESA-N 1 3 170.256 -0.042 10 0 ABAEHO CC1=CC[N@H+](C[C@H](O)CN)CC1 168459276 344331408 /nfs/dbraw/zinc/33/14/08/344331408.db2.gz CGUWZTOWMMWYEM-SECBINFHSA-N 1 3 170.256 -0.042 10 0 ABAEHO CC1=CC[N@@H+](C[C@H](O)CN)CC1 168459276 344331409 /nfs/dbraw/zinc/33/14/09/344331409.db2.gz CGUWZTOWMMWYEM-SECBINFHSA-N 1 3 170.256 -0.042 10 0 ABAEHO [NH3+]CC1(C(=O)N2CCCNCC2)CC1 168689836 344335194 /nfs/dbraw/zinc/33/51/94/344335194.db2.gz YTLOGZAROMVYFZ-UHFFFAOYSA-N 1 3 197.282 -0.453 10 0 ABAEHO CC1(OCC[NH3+])CNC1 168782197 344337079 /nfs/dbraw/zinc/33/70/79/344337079.db2.gz JVJOZVOBONKAIH-UHFFFAOYSA-N 1 3 130.191 -0.676 10 0 ABAEHO CNC(=O)CCN1CC[C@@H]([NH3+])C[C@@H]1C 168941393 344340343 /nfs/dbraw/zinc/34/03/43/344340343.db2.gz QDSOZVRYDITTBO-DTWKUNHWSA-N 1 3 199.298 -0.066 10 0 ABAEHO CNC(=O)CCN1CC[C@H]([NH3+])C[C@H]1C 168941474 344340351 /nfs/dbraw/zinc/34/03/51/344340351.db2.gz QDSOZVRYDITTBO-BDAKNGLRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CNC(=O)CCN1CC[C@@H]([NH3+])C[C@H]1C 168941311 344340428 /nfs/dbraw/zinc/34/04/28/344340428.db2.gz QDSOZVRYDITTBO-RKDXNWHRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CN(C)C[C@@H]1CN(C)C[C@H]1[NH3+] 169676895 344351247 /nfs/dbraw/zinc/35/12/47/344351247.db2.gz MRVCUNOLHZNECZ-HTQZYQBOSA-N 1 3 157.261 -0.563 10 0 ABAEHO CN1C[C@@H](N)[C@H](C[NH+](C)C)C1 169676895 344351248 /nfs/dbraw/zinc/35/12/48/344351248.db2.gz MRVCUNOLHZNECZ-HTQZYQBOSA-N 1 3 157.261 -0.563 10 0 ABAEHO [NH3+]C[C@H]1CNCC[C@H]1F 213568568 344381223 /nfs/dbraw/zinc/38/12/23/344381223.db2.gz IDTQRBBGXFXVLZ-NTSWFWBYSA-N 1 3 132.182 -0.107 10 0 ABAEHO [NH3+]C[C@@H]1CNCC[C@H]1F 213568621 344381308 /nfs/dbraw/zinc/38/13/08/344381308.db2.gz IDTQRBBGXFXVLZ-PHDIDXHHSA-N 1 3 132.182 -0.107 10 0 ABAEHO [NH3+]C[C@@H]1CNCC[C@@H]1F 213568737 344381680 /nfs/dbraw/zinc/38/16/80/344381680.db2.gz IDTQRBBGXFXVLZ-RITPCOANSA-N 1 3 132.182 -0.107 10 0 ABAEHO [NH3+]C[C@H]1CNCC[C@@H]1F 213568677 344381701 /nfs/dbraw/zinc/38/17/01/344381701.db2.gz IDTQRBBGXFXVLZ-WDSKDSINSA-N 1 3 132.182 -0.107 10 0 ABAEHO C[NH+]1CCC([C@@H](N)C(N)=O)CC1 215232571 344387564 /nfs/dbraw/zinc/38/75/64/344387564.db2.gz XIXUCMSOQPNYHL-SSDOTTSWSA-N 1 3 171.244 -0.859 10 0 ABAEHO C[NH+]1CCC([C@H](N)C(N)=O)CC1 215232526 344387798 /nfs/dbraw/zinc/38/77/98/344387798.db2.gz XIXUCMSOQPNYHL-ZETCQYMHSA-N 1 3 171.244 -0.859 10 0 ABAEHO CN1CC(CN2CC[C@@H]([NH3+])C2)C1 215762849 344391943 /nfs/dbraw/zinc/39/19/43/344391943.db2.gz MERRHCDKFUQCQG-SECBINFHSA-N 1 3 169.272 -0.419 10 0 ABAEHO CN1CC(CN2CC[C@H]([NH3+])C2)C1 215762804 344391963 /nfs/dbraw/zinc/39/19/63/344391963.db2.gz MERRHCDKFUQCQG-VIFPVBQESA-N 1 3 169.272 -0.419 10 0 ABAEHO CN1CC(CN2CCC[C@@H]([NH3+])C2)C1 215763638 344391990 /nfs/dbraw/zinc/39/19/90/344391990.db2.gz RNVKWQVPGPPFIU-SNVBAGLBSA-N 1 3 183.299 -0.029 10 0 ABAEHO CN1CC(CN2CCC[NH2+]CC2)C1 215788449 344392688 /nfs/dbraw/zinc/39/26/88/344392688.db2.gz CGXBVFDHVDJXPN-UHFFFAOYSA-N 1 3 183.299 -0.157 10 0 ABAEHO CN1CC(C[N@@H+]2CCCNCC2)C1 215788449 344392691 /nfs/dbraw/zinc/39/26/91/344392691.db2.gz CGXBVFDHVDJXPN-UHFFFAOYSA-N 1 3 183.299 -0.157 10 0 ABAEHO CN1CC(C[N@H+]2CCCNCC2)C1 215788449 344392694 /nfs/dbraw/zinc/39/26/94/344392694.db2.gz CGXBVFDHVDJXPN-UHFFFAOYSA-N 1 3 183.299 -0.157 10 0 ABAEHO CN1CC(CN2CCC([NH3+])CC2)C1 215786608 344392734 /nfs/dbraw/zinc/39/27/34/344392734.db2.gz FFSQFYYUJCYHLH-UHFFFAOYSA-N 1 3 183.299 -0.029 10 0 ABAEHO CN1CCN(C)[C@@H](CC[NH3+])C1 216079971 344394629 /nfs/dbraw/zinc/39/46/29/344394629.db2.gz VSHQNDFNMGGBGR-QMMMGPOBSA-N 1 3 157.261 -0.419 10 0 ABAEHO CN1CC[C@@H](N(C)[C@H]2CC[NH2+]C2)C1 216262311 344396331 /nfs/dbraw/zinc/39/63/31/344396331.db2.gz HEDVZQCZCJEZGS-VHSXEESVSA-N 1 3 183.299 -0.016 10 0 ABAEHO C[C@H]1CN([C@H](C)C[NH3+])CCN1C 216484067 344397680 /nfs/dbraw/zinc/39/76/80/344397680.db2.gz XUYZBTITTQBTMN-BDAKNGLRSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H]1C[N@H+](C[C@@H](O)CN)CCCO1 217524053 344402264 /nfs/dbraw/zinc/40/22/64/344402264.db2.gz OKXLXLGEYVDENO-BDAKNGLRSA-N 1 3 188.271 -0.583 10 0 ABAEHO C[C@@H]1C[N@@H+](C[C@@H](O)CN)CCCO1 217524053 344402266 /nfs/dbraw/zinc/40/22/66/344402266.db2.gz OKXLXLGEYVDENO-BDAKNGLRSA-N 1 3 188.271 -0.583 10 0 ABAEHO C[C@H]1C[N@H+](C[C@@H](O)CN)CCCO1 217524149 344402422 /nfs/dbraw/zinc/40/24/22/344402422.db2.gz OKXLXLGEYVDENO-IUCAKERBSA-N 1 3 188.271 -0.583 10 0 ABAEHO C[C@H]1C[N@@H+](C[C@@H](O)CN)CCCO1 217524149 344402424 /nfs/dbraw/zinc/40/24/24/344402424.db2.gz OKXLXLGEYVDENO-IUCAKERBSA-N 1 3 188.271 -0.583 10 0 ABAEHO CN1CC[C@@H](N2CC[C@@H]([NH3+])C2)C1 217764285 344405792 /nfs/dbraw/zinc/40/57/92/344405792.db2.gz QUWFRLZWKGYLQD-RKDXNWHRSA-N 1 3 169.272 -0.277 10 0 ABAEHO CN1CC[C@H](N2CC[C@@H]([NH3+])C2)C1 217764355 344405800 /nfs/dbraw/zinc/40/58/00/344405800.db2.gz QUWFRLZWKGYLQD-BDAKNGLRSA-N 1 3 169.272 -0.277 10 0 ABAEHO CN1CC[C@@H](N2C[C@@H]([NH3+])CC2=O)C1 218758247 344415645 /nfs/dbraw/zinc/41/56/45/344415645.db2.gz WGWTUZAOERAIMO-JGVFFNPUSA-N 1 3 183.255 -0.750 10 0 ABAEHO CN1CC[C@H](N2C[C@@H]([NH3+])CC2=O)C1 218758287 344415787 /nfs/dbraw/zinc/41/57/87/344415787.db2.gz WGWTUZAOERAIMO-YUMQZZPRSA-N 1 3 183.255 -0.750 10 0 ABAEHO C[NH2+]CC[C@H]1CN(C)CCN1C 218841153 344416764 /nfs/dbraw/zinc/41/67/64/344416764.db2.gz XAHAPKSBYPWYBF-VIFPVBQESA-N 1 3 171.288 -0.158 10 0 ABAEHO CNC[C@@H]1C[N@H+](C)CCCN1C 218843184 344417431 /nfs/dbraw/zinc/41/74/31/344417431.db2.gz BFNOVXMRPXCLJC-SECBINFHSA-N 1 3 171.288 -0.158 10 0 ABAEHO CNC[C@@H]1C[N@@H+](C)CCCN1C 218843184 344417432 /nfs/dbraw/zinc/41/74/32/344417432.db2.gz BFNOVXMRPXCLJC-SECBINFHSA-N 1 3 171.288 -0.158 10 0 ABAEHO CNC[C@H]1C[N@H+](C)CCCN1C 218843269 344417440 /nfs/dbraw/zinc/41/74/40/344417440.db2.gz BFNOVXMRPXCLJC-VIFPVBQESA-N 1 3 171.288 -0.158 10 0 ABAEHO CNC[C@H]1C[N@@H+](C)CCCN1C 218843269 344417442 /nfs/dbraw/zinc/41/74/42/344417442.db2.gz BFNOVXMRPXCLJC-VIFPVBQESA-N 1 3 171.288 -0.158 10 0 ABAEHO CCN1CCCN(C2C[NH2+]C2)CC1 219067135 344419728 /nfs/dbraw/zinc/41/97/28/344419728.db2.gz MWMYWDVNIRXJFU-UHFFFAOYSA-N 1 3 183.299 -0.014 10 0 ABAEHO CN1CCC[C@H](N2CC[C@@H]([NH3+])C2=O)C1 219591046 344425479 /nfs/dbraw/zinc/42/54/79/344425479.db2.gz SJVYUTGPURIKPA-DTWKUNHWSA-N 1 3 197.282 -0.360 10 0 ABAEHO C[N@@H+]1CC[C@@H](CN2CC[C@@H](N)C2=O)C1 219590620 344425634 /nfs/dbraw/zinc/42/56/34/344425634.db2.gz BIMVQLBCNSIOKP-RKDXNWHRSA-N 1 3 197.282 -0.502 10 0 ABAEHO C[N@H+]1CC[C@@H](CN2CC[C@@H](N)C2=O)C1 219590620 344425636 /nfs/dbraw/zinc/42/56/36/344425636.db2.gz BIMVQLBCNSIOKP-RKDXNWHRSA-N 1 3 197.282 -0.502 10 0 ABAEHO CN1CCC[C@@H](N2CC[C@@H]([NH3+])C2=O)C1 219590968 344425663 /nfs/dbraw/zinc/42/56/63/344425663.db2.gz SJVYUTGPURIKPA-RKDXNWHRSA-N 1 3 197.282 -0.360 10 0 ABAEHO C[N@@H+]1CC[C@H](CN2CC[C@@H](N)C2=O)C1 219590695 344425707 /nfs/dbraw/zinc/42/57/07/344425707.db2.gz BIMVQLBCNSIOKP-DTWKUNHWSA-N 1 3 197.282 -0.502 10 0 ABAEHO C[N@H+]1CC[C@H](CN2CC[C@@H](N)C2=O)C1 219590695 344425708 /nfs/dbraw/zinc/42/57/08/344425708.db2.gz BIMVQLBCNSIOKP-DTWKUNHWSA-N 1 3 197.282 -0.502 10 0 ABAEHO C[C@H]1C[NH+](C[C@@H](O)CN)C[C@@H]1C 219641474 344426317 /nfs/dbraw/zinc/42/63/17/344426317.db2.gz ZFTFJTISHASMBU-CIUDSAMLSA-N 1 3 172.272 -0.106 10 0 ABAEHO C[C@@H]1C[N@@H+](C[C@@H](O)CN)C[C@@H]1C 219641398 344426335 /nfs/dbraw/zinc/42/63/35/344426335.db2.gz ZFTFJTISHASMBU-YIZRAAEISA-N 1 3 172.272 -0.106 10 0 ABAEHO C[C@@H]1C[N@H+](C[C@@H](O)CN)C[C@@H]1C 219641398 344426336 /nfs/dbraw/zinc/42/63/36/344426336.db2.gz ZFTFJTISHASMBU-YIZRAAEISA-N 1 3 172.272 -0.106 10 0 ABAEHO CC(C)NC[C@H]1C[NH2+]C[C@@H]1O 219623190 344426348 /nfs/dbraw/zinc/42/63/48/344426348.db2.gz JTYRPHSDRHWISQ-SFYZADRCSA-N 1 3 158.245 -0.435 10 0 ABAEHO CC(C)NC[C@@H]1C[NH2+]C[C@H]1O 219623258 344426407 /nfs/dbraw/zinc/42/64/07/344426407.db2.gz JTYRPHSDRHWISQ-JGVFFNPUSA-N 1 3 158.245 -0.435 10 0 ABAEHO CC(C)NC[C@@H]1C[NH2+]C[C@@H]1O 219623111 344426429 /nfs/dbraw/zinc/42/64/29/344426429.db2.gz JTYRPHSDRHWISQ-YUMQZZPRSA-N 1 3 158.245 -0.435 10 0 ABAEHO COC[C@@]1(CN)CC[NH2+]C1 221062327 344437609 /nfs/dbraw/zinc/43/76/09/344437609.db2.gz HCMNBNDFAABNNL-SSDOTTSWSA-N 1 3 144.218 -0.429 10 0 ABAEHO COC[C@]1(CN)CC[NH2+]C1 221062263 344437670 /nfs/dbraw/zinc/43/76/70/344437670.db2.gz HCMNBNDFAABNNL-ZETCQYMHSA-N 1 3 144.218 -0.429 10 0 ABAEHO C[C@@H](O)CN[C@@H]1CC[C@@H]([NH3+])C1 222729826 344454177 /nfs/dbraw/zinc/45/41/77/344454177.db2.gz QWVIAKGALAOAJM-BWZBUEFSSA-N 1 3 158.245 -0.163 10 0 ABAEHO C[C@H](O)CN[C@@H]1CC[C@@H]([NH3+])C1 222729886 344454197 /nfs/dbraw/zinc/45/41/97/344454197.db2.gz QWVIAKGALAOAJM-XLPZGREQSA-N 1 3 158.245 -0.163 10 0 ABAEHO C[C@@H](O)CN[C@H]1CC[C@@H]([NH3+])C1 222729949 344454212 /nfs/dbraw/zinc/45/42/12/344454212.db2.gz QWVIAKGALAOAJM-PRJMDXOYSA-N 1 3 158.245 -0.163 10 0 ABAEHO C[C@H](O)CN[C@H]1CC[C@@H]([NH3+])C1 222730007 344454563 /nfs/dbraw/zinc/45/45/63/344454563.db2.gz QWVIAKGALAOAJM-RNJXMRFFSA-N 1 3 158.245 -0.163 10 0 ABAEHO CN(CCO)[C@@H]1CC[C@@H]([NH3+])C1 223133629 344457345 /nfs/dbraw/zinc/45/73/45/344457345.db2.gz ALQZRLDGECCJCC-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO CN(CCO)[C@H]1CC[C@@H]([NH3+])C1 223133688 344457398 /nfs/dbraw/zinc/45/73/98/344457398.db2.gz ALQZRLDGECCJCC-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO [NH3+][C@@H]1CC[C@@H](N2CC[C@@H](O)C2)C1 223170381 344457952 /nfs/dbraw/zinc/45/79/52/344457952.db2.gz VLADUYVVKSBTHQ-IWSPIJDZSA-N 1 3 170.256 -0.067 10 0 ABAEHO [NH3+][C@@H]1CC[C@H](N2CC[C@@H](O)C2)C1 223170507 344458127 /nfs/dbraw/zinc/45/81/27/344458127.db2.gz VLADUYVVKSBTHQ-HRDYMLBCSA-N 1 3 170.256 -0.067 10 0 ABAEHO CN1CCC[C@H]1CNC(=O)CC[NH3+] 224045102 344465588 /nfs/dbraw/zinc/46/55/88/344465588.db2.gz NGLAOJVEYAGLPU-QMMMGPOBSA-N 1 3 185.271 -0.454 10 0 ABAEHO CN1CCC[C@H]1CNC(=O)CCC[NH3+] 224045247 344465659 /nfs/dbraw/zinc/46/56/59/344465659.db2.gz YMDYSIMEDHTAJK-VIFPVBQESA-N 1 3 199.298 -0.064 10 0 ABAEHO CN1CCC[C@H]1CNC(=O)C(C)(C)[NH3+] 224048965 344465761 /nfs/dbraw/zinc/46/57/61/344465761.db2.gz RYZFLLFPVSIAJP-QMMMGPOBSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@@H]1CC[N@@H+](C[C@@H](O)CN)C1 226757468 344512720 /nfs/dbraw/zinc/51/27/20/344512720.db2.gz AZCBPGQUOSSREJ-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO CNC(=[NH2+])N[C@H]1CCN2CCC[C@@H]12 226094372 344492290 /nfs/dbraw/zinc/49/22/90/344492290.db2.gz PMEVJWNAPYPXTA-YUMQZZPRSA-N 1 3 182.271 -0.033 10 0 ABAEHO CNC(=[NH2+])N[C@@H]1CCN2CCC[C@@H]12 226094358 344492722 /nfs/dbraw/zinc/49/27/22/344492722.db2.gz PMEVJWNAPYPXTA-SFYZADRCSA-N 1 3 182.271 -0.033 10 0 ABAEHO CNC(=O)CN1CCC(C)(C[NH3+])CC1 226317120 344498425 /nfs/dbraw/zinc/49/84/25/344498425.db2.gz FEGTXXDSJDOMLP-UHFFFAOYSA-N 1 3 199.298 -0.207 10 0 ABAEHO C[C@H](C(N)=O)N1CCC(C)(C[NH3+])CC1 226317930 344498497 /nfs/dbraw/zinc/49/84/97/344498497.db2.gz CCXAEYNCPWUYGJ-MRVPVSSYSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H](C(N)=O)N1CCC(C)(C[NH3+])CC1 226317925 344498529 /nfs/dbraw/zinc/49/85/29/344498529.db2.gz CCXAEYNCPWUYGJ-QMMMGPOBSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H]1CC[N@H+](C[C@@H](O)CN)C1 226757468 344512719 /nfs/dbraw/zinc/51/27/19/344512719.db2.gz AZCBPGQUOSSREJ-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@H]1CC[N@H+](C[C@@H](O)CN)C1 226757473 344512807 /nfs/dbraw/zinc/51/28/07/344512807.db2.gz AZCBPGQUOSSREJ-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@H]1CC[N@@H+](C[C@@H](O)CN)C1 226757473 344512808 /nfs/dbraw/zinc/51/28/08/344512808.db2.gz AZCBPGQUOSSREJ-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO CN1CCCN(C)[C@@H](C[NH3+])C1 226848275 344515285 /nfs/dbraw/zinc/51/52/85/344515285.db2.gz VWXKXEJHRUSDMW-QMMMGPOBSA-N 1 3 157.261 -0.419 10 0 ABAEHO CN1CCC[N@H+](C)C[C@@H]1CN 226848275 344515287 /nfs/dbraw/zinc/51/52/87/344515287.db2.gz VWXKXEJHRUSDMW-QMMMGPOBSA-N 1 3 157.261 -0.419 10 0 ABAEHO CN1CCC[N@@H+](C)C[C@@H]1CN 226848275 344515288 /nfs/dbraw/zinc/51/52/88/344515288.db2.gz VWXKXEJHRUSDMW-QMMMGPOBSA-N 1 3 157.261 -0.419 10 0 ABAEHO C[C@H](C[NH3+])CN1CC[C@@H](O)C1 227052737 344520084 /nfs/dbraw/zinc/52/00/84/344520084.db2.gz FCKCADPOBAWFCA-HTQZYQBOSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@@H](CN1CC[C@@H](O)C1)C(N)=[NH2+] 227054062 344520170 /nfs/dbraw/zinc/52/01/70/344520170.db2.gz SZFKLLYAOFRQNM-NKWVEPMBSA-N 1 3 171.244 -0.375 10 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/nfs/dbraw/zinc/52/05/24/344520524.db2.gz QVYSTZPTXCAESF-RNFRBKRXSA-N 1 3 171.244 -0.232 10 0 ABAEHO C[C@@H](CC[NH3+])N1CC[C@@H](O)C1 227052563 344520567 /nfs/dbraw/zinc/52/05/67/344520567.db2.gz GZPUXNBWXNFFMQ-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H](CCN)[N@@H+]1CC[C@@H](O)C1 227052563 344520569 /nfs/dbraw/zinc/52/05/69/344520569.db2.gz GZPUXNBWXNFFMQ-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H](CCN)[N@H+]1CC[C@@H](O)C1 227052563 344520571 /nfs/dbraw/zinc/52/05/71/344520571.db2.gz GZPUXNBWXNFFMQ-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]1CN(C[C@@H](C)C(N)=O)CC[C@H]1[NH3+] 227069987 344520729 /nfs/dbraw/zinc/52/07/29/344520729.db2.gz CONAFYPIFFYSOL-DJLDLDEBSA-N 1 3 199.298 -0.223 10 0 ABAEHO CNC(=O)CCN1CC[C@@H]([NH3+])[C@@H](C)C1 227069568 344520785 /nfs/dbraw/zinc/52/07/85/344520785.db2.gz RYINPNYAMQNMAT-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO [NH3+]C[C@@H]1CO[C@@]2(CCN3CCC[C@@H]32)O1 227206449 344524929 /nfs/dbraw/zinc/52/49/29/344524929.db2.gz 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-0.045 10 0 ABAEHO C[C@@H]1CCN[C@@H]([C@@H](O)C[NH3+])C1 227741473 344546109 /nfs/dbraw/zinc/54/61/09/344546109.db2.gz NXZCNKSMYXGRON-PRJMDXOYSA-N 1 3 158.245 -0.306 10 0 ABAEHO Cn1ccnc1NC[C@@H]1C[NH2+]CCO1 227786704 344547659 /nfs/dbraw/zinc/54/76/59/344547659.db2.gz SMDDJPUNOFCRIL-QMMMGPOBSA-N 1 3 196.254 -0.180 10 0 ABAEHO Cn1ccnc1NC[C@H]1C[NH2+]CCO1 227786707 344547762 /nfs/dbraw/zinc/54/77/62/344547762.db2.gz SMDDJPUNOFCRIL-MRVPVSSYSA-N 1 3 196.254 -0.180 10 0 ABAEHO NC[C@]1(O)CC[N@@H+]2CCCC[C@@H]21 227922655 344550425 /nfs/dbraw/zinc/55/04/25/344550425.db2.gz YYFAKQIQHANUHA-RKDXNWHRSA-N 1 3 170.256 -0.066 10 0 ABAEHO NC[C@]1(O)CC[N@H+]2CCCC[C@@H]21 227922655 344550426 /nfs/dbraw/zinc/55/04/26/344550426.db2.gz YYFAKQIQHANUHA-RKDXNWHRSA-N 1 3 170.256 -0.066 10 0 ABAEHO NC[C@@]1(O)CC[N@@H+]2CCCC[C@@H]21 227922650 344550539 /nfs/dbraw/zinc/55/05/39/344550539.db2.gz YYFAKQIQHANUHA-BDAKNGLRSA-N 1 3 170.256 -0.066 10 0 ABAEHO C[NH2+][C@@]1(CN)CCN2CCC[C@H]21 228009779 344554382 /nfs/dbraw/zinc/55/43/82/344554382.db2.gz YPDUUWPYHJUUIP-DTWKUNHWSA-N 1 3 169.272 -0.229 10 0 ABAEHO CN[C@@]1(CN)CC[N@@H+]2CCC[C@H]21 228009779 344554383 /nfs/dbraw/zinc/55/43/83/344554383.db2.gz YPDUUWPYHJUUIP-DTWKUNHWSA-N 1 3 169.272 -0.229 10 0 ABAEHO CN[C@@]1(CN)CC[N@H+]2CCC[C@H]21 228009779 344554384 /nfs/dbraw/zinc/55/43/84/344554384.db2.gz YPDUUWPYHJUUIP-DTWKUNHWSA-N 1 3 169.272 -0.229 10 0 ABAEHO C[NH2+][C@]1(CN)CCN2CCC[C@H]21 228009788 344554776 /nfs/dbraw/zinc/55/47/76/344554776.db2.gz YPDUUWPYHJUUIP-IUCAKERBSA-N 1 3 169.272 -0.229 10 0 ABAEHO CN[C@]1(CN)CC[N@@H+]2CCC[C@H]21 228009788 344554780 /nfs/dbraw/zinc/55/47/80/344554780.db2.gz YPDUUWPYHJUUIP-IUCAKERBSA-N 1 3 169.272 -0.229 10 0 ABAEHO CN[C@]1(CN)CC[N@H+]2CCC[C@H]21 228009788 344554782 /nfs/dbraw/zinc/55/47/82/344554782.db2.gz YPDUUWPYHJUUIP-IUCAKERBSA-N 1 3 169.272 -0.229 10 0 ABAEHO [NH3+]C[C@@H]1CO[C@@]2(CCN3CCC[C@H]32)O1 228040137 344556480 /nfs/dbraw/zinc/55/64/80/344556480.db2.gz XWNVKGZDUKZXLG-UTLUCORTSA-N 1 3 198.266 -0.075 10 0 ABAEHO [NH3+]C[C@@H]1CO[C@]2(CCN3CCC[C@H]32)O1 228040158 344556835 /nfs/dbraw/zinc/55/68/35/344556835.db2.gz XWNVKGZDUKZXLG-KXUCPTDWSA-N 1 3 198.266 -0.075 10 0 ABAEHO CN1CCN(C)[C@@H](CC(N)=[NH2+])C1 228087184 344557268 /nfs/dbraw/zinc/55/72/68/344557268.db2.gz JMQOSBKPFJSMRY-ZETCQYMHSA-N 1 3 170.260 -0.442 10 0 ABAEHO C[C@@H]1CN(CC(N)=[NH2+])C[C@@H](C)N1C 228813365 344568966 /nfs/dbraw/zinc/56/89/66/344568966.db2.gz YNJQUTSLTZQARG-HTQZYQBOSA-N 1 3 184.287 -0.053 10 0 ABAEHO [NH3+][C@@H]1CC[C@@H](N[C@@H]2CNC(=O)C2)C1 228963048 344577794 /nfs/dbraw/zinc/57/77/94/344577794.db2.gz RWRZKWLURQBNCK-PRJMDXOYSA-N 1 3 183.255 -0.656 10 0 ABAEHO [NH3+][C@@H]1CC[C@H](N[C@@H]2CNC(=O)C2)C1 228963069 344577853 /nfs/dbraw/zinc/57/78/53/344577853.db2.gz RWRZKWLURQBNCK-CSMHCCOUSA-N 1 3 183.255 -0.656 10 0 ABAEHO C[S@@](=O)CCNCCC[NH3+] 229171034 344584580 /nfs/dbraw/zinc/58/45/80/344584580.db2.gz SZSPBMWMZKYIGF-SNVBAGLBSA-N 1 3 164.274 -0.697 10 0 ABAEHO C[S@](=O)CCNCCC[NH3+] 229171041 344584655 /nfs/dbraw/zinc/58/46/55/344584655.db2.gz SZSPBMWMZKYIGF-JTQLQIEISA-N 1 3 164.274 -0.697 10 0 ABAEHO CC[C@@](C)(O)CNCC[NH3+] 229318351 344591207 /nfs/dbraw/zinc/59/12/07/344591207.db2.gz BPAICFFAEMHSDC-SSDOTTSWSA-N 1 3 146.234 -0.304 10 0 ABAEHO CC[C@](C)(O)CNCC[NH3+] 229318363 344591231 /nfs/dbraw/zinc/59/12/31/344591231.db2.gz BPAICFFAEMHSDC-ZETCQYMHSA-N 1 3 146.234 -0.304 10 0 ABAEHO C[NH2+][C@@]1(CO)CCNC[C@H]1C 229564818 344604830 /nfs/dbraw/zinc/60/48/30/344604830.db2.gz KRIGQDQSEKAQKA-HTQZYQBOSA-N 1 3 158.245 -0.434 10 0 ABAEHO CN[C@@]1(CO)CC[NH2+]C[C@H]1C 229564818 344604833 /nfs/dbraw/zinc/60/48/33/344604833.db2.gz KRIGQDQSEKAQKA-HTQZYQBOSA-N 1 3 158.245 -0.434 10 0 ABAEHO C[NH2+][C@]1(CO)CCNC[C@@H]1C 229564808 344604871 /nfs/dbraw/zinc/60/48/71/344604871.db2.gz KRIGQDQSEKAQKA-YUMQZZPRSA-N 1 3 158.245 -0.434 10 0 ABAEHO CN[C@]1(CO)CC[NH2+]C[C@@H]1C 229564808 344604875 /nfs/dbraw/zinc/60/48/75/344604875.db2.gz KRIGQDQSEKAQKA-YUMQZZPRSA-N 1 3 158.245 -0.434 10 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344611367 /nfs/dbraw/zinc/61/13/67/344611367.db2.gz RHDPQKOGWFLBFC-NKWVEPMBSA-N 1 3 144.218 -0.301 10 0 ABAEHO C[C@](N)(C[NH3+])[C@@H]1CCOC1 229682283 344611414 /nfs/dbraw/zinc/61/14/14/344611414.db2.gz RHDPQKOGWFLBFC-RQJHMYQMSA-N 1 3 144.218 -0.301 10 0 ABAEHO CC[C@H]1CNCC[C@@]1([NH3+])CO 229822825 344617271 /nfs/dbraw/zinc/61/72/71/344617271.db2.gz QDKNKDFFPDQWSX-JGVFFNPUSA-N 1 3 158.245 -0.304 10 0 ABAEHO CC[C@H]1C[NH2+]CC[C@@]1(N)CO 229822825 344617272 /nfs/dbraw/zinc/61/72/72/344617272.db2.gz QDKNKDFFPDQWSX-JGVFFNPUSA-N 1 3 158.245 -0.304 10 0 ABAEHO CC[C@H]1CNCC[C@]1([NH3+])CO 229822842 344617292 /nfs/dbraw/zinc/61/72/92/344617292.db2.gz QDKNKDFFPDQWSX-YUMQZZPRSA-N 1 3 158.245 -0.304 10 0 ABAEHO CC[C@H]1C[NH2+]CC[C@]1(N)CO 229822842 344617294 /nfs/dbraw/zinc/61/72/94/344617294.db2.gz QDKNKDFFPDQWSX-YUMQZZPRSA-N 1 3 158.245 -0.304 10 0 ABAEHO CC[C@@H]1CNCC[C@]1([NH3+])CO 229822834 344617306 /nfs/dbraw/zinc/61/73/06/344617306.db2.gz QDKNKDFFPDQWSX-SFYZADRCSA-N 1 3 158.245 -0.304 10 0 ABAEHO CC[C@@H]1C[NH2+]CC[C@]1(N)CO 229822834 344617308 /nfs/dbraw/zinc/61/73/08/344617308.db2.gz QDKNKDFFPDQWSX-SFYZADRCSA-N 1 3 158.245 -0.304 10 0 ABAEHO CC[C@@H]1CNCC[C@@]1([NH3+])CO 229822816 344617341 /nfs/dbraw/zinc/61/73/41/344617341.db2.gz QDKNKDFFPDQWSX-HTQZYQBOSA-N 1 3 158.245 -0.304 10 0 ABAEHO C[C@H]1C[C@](N)(CN)C[N@@H+]1C1CC1 229937417 344620662 /nfs/dbraw/zinc/62/06/62/344620662.db2.gz FSJMYLDFFOKDKY-CBAPKCEASA-N 1 3 169.272 -0.101 10 0 ABAEHO C[C@H]1C[C@](N)(CN)C[N@H+]1C1CC1 229937417 344620664 /nfs/dbraw/zinc/62/06/64/344620664.db2.gz FSJMYLDFFOKDKY-CBAPKCEASA-N 1 3 169.272 -0.101 10 0 ABAEHO C[C@@H]1C[C@](N)(CN)C[N@@H+]1C1CC1 229937411 344620712 /nfs/dbraw/zinc/62/07/12/344620712.db2.gz FSJMYLDFFOKDKY-APPZFPTMSA-N 1 3 169.272 -0.101 10 0 ABAEHO C[C@@H]1C[C@](N)(CN)C[N@H+]1C1CC1 229937411 344620713 /nfs/dbraw/zinc/62/07/13/344620713.db2.gz FSJMYLDFFOKDKY-APPZFPTMSA-N 1 3 169.272 -0.101 10 0 ABAEHO C[C@H]1C[C@@](N)(CN)C[N@@H+]1C1CC1 229937405 344620767 /nfs/dbraw/zinc/62/07/67/344620767.db2.gz FSJMYLDFFOKDKY-IONNQARKSA-N 1 3 169.272 -0.101 10 0 ABAEHO C[C@H]1C[C@@](N)(CN)C[N@H+]1C1CC1 229937405 344620769 /nfs/dbraw/zinc/62/07/69/344620769.db2.gz FSJMYLDFFOKDKY-IONNQARKSA-N 1 3 169.272 -0.101 10 0 ABAEHO C[C@@H]1C[C@@](N)(CN)C[N@@H+]1C1CC1 229937401 344620852 /nfs/dbraw/zinc/62/08/52/344620852.db2.gz FSJMYLDFFOKDKY-VXNVDRBHSA-N 1 3 169.272 -0.101 10 0 ABAEHO C[C@@H]1C[C@@](N)(CN)C[N@H+]1C1CC1 229937401 344620854 /nfs/dbraw/zinc/62/08/54/344620854.db2.gz FSJMYLDFFOKDKY-VXNVDRBHSA-N 1 3 169.272 -0.101 10 0 ABAEHO C1CC(OC2CNC2)CC[NH2+]1 231377960 344652277 /nfs/dbraw/zinc/65/22/77/344652277.db2.gz FVHLZMQGSBUWPL-UHFFFAOYSA-N 1 3 156.229 -0.273 10 0 ABAEHO NCc1cn(CC[NH3+])cn1 231647345 344655798 /nfs/dbraw/zinc/65/57/98/344655798.db2.gz DHTBMPMPFUSUKG-UHFFFAOYSA-N 1 3 140.190 -0.700 10 0 ABAEHO CC(C)(C[NH3+])N1CC[C@](C)(C(N)=O)C1 232528190 344680745 /nfs/dbraw/zinc/68/07/45/344680745.db2.gz PYLVOXQKXDMYFV-JTQLQIEISA-N 1 3 199.298 -0.079 10 0 ABAEHO CC(C)(C[NH3+])N1CC[C@@](C)(C(N)=O)C1 232528170 344680920 /nfs/dbraw/zinc/68/09/20/344680920.db2.gz PYLVOXQKXDMYFV-SNVBAGLBSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H](CN)[NH2+][C@@H]1CCN(C)C1 235148474 344734429 /nfs/dbraw/zinc/73/44/29/344734429.db2.gz GHULLLQQSHKWBZ-JGVFFNPUSA-N 1 3 157.261 -0.373 10 0 ABAEHO CCOC1CC(N)(C[NH3+])C1 233716851 344703890 /nfs/dbraw/zinc/70/38/90/344703890.db2.gz DCASVVZXJRBCPQ-UHFFFAOYSA-N 1 3 144.218 -0.159 10 0 ABAEHO CNC1(C[NH3+])CC(OC)C1 234354320 344718570 /nfs/dbraw/zinc/71/85/70/344718570.db2.gz GHHBERHBGVFSBM-UHFFFAOYSA-N 1 3 144.218 -0.288 10 0 ABAEHO COC1CC(N)(C[NH3+])C1 234643018 344724641 /nfs/dbraw/zinc/72/46/41/344724641.db2.gz WZOQSMQRUJDPAP-UHFFFAOYSA-N 1 3 130.191 -0.549 10 0 ABAEHO C[C@@H](CN)[NH2+][C@H]1CCN(C)C1 235100520 344733045 /nfs/dbraw/zinc/73/30/45/344733045.db2.gz GHULLLQQSHKWBZ-YUMQZZPRSA-N 1 3 157.261 -0.373 10 0 ABAEHO C[C@@H](C[NH3+])N[C@H]1CCN(C)C1 235100520 344733046 /nfs/dbraw/zinc/73/30/46/344733046.db2.gz GHULLLQQSHKWBZ-YUMQZZPRSA-N 1 3 157.261 -0.373 10 0 ABAEHO C[C@@H](C[NH3+])N1CCN(C)C[C@@H]1C 235116239 344733424 /nfs/dbraw/zinc/73/34/24/344733424.db2.gz NTSADPHKBUTINS-IUCAKERBSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H](C[NH3+])N[C@@H]1CCN(C)C1 235148474 344734432 /nfs/dbraw/zinc/73/44/32/344734432.db2.gz GHULLLQQSHKWBZ-JGVFFNPUSA-N 1 3 157.261 -0.373 10 0 ABAEHO C[C@@H]1CN(C)CCCN1C(N)=[NH2+] 235323420 344743191 /nfs/dbraw/zinc/74/31/91/344743191.db2.gz STFRYGGUJOYXPF-SSDOTTSWSA-N 1 3 170.260 -0.094 10 0 ABAEHO C[C@@H]1CN(C)CCCN1C1C[NH2+]C1 235324768 344743339 /nfs/dbraw/zinc/74/33/39/344743339.db2.gz QSSDHDGEJHEFQG-SECBINFHSA-N 1 3 183.299 -0.016 10 0 ABAEHO C[C@@H]1CN(C)CCCN1CC(N)=[NH2+] 235330692 344743815 /nfs/dbraw/zinc/74/38/15/344743815.db2.gz TUCBJFIKHZYECU-MRVPVSSYSA-N 1 3 184.287 -0.052 10 0 ABAEHO C[C@@H]1CN([C@@H]2CCN(C)C2)C[C@@H]1[NH3+] 235348340 344745041 /nfs/dbraw/zinc/74/50/41/344745041.db2.gz UAMIECGTJNTRKI-BBBLOLIVSA-N 1 3 183.299 -0.031 10 0 ABAEHO C[C@@]1(O)CCN(CCC[NH3+])C1 235417270 344749061 /nfs/dbraw/zinc/74/90/61/344749061.db2.gz UYDYAGJPAVEUEH-MRVPVSSYSA-N 1 3 158.245 -0.208 10 0 ABAEHO C[C@H]1CN(C)CCN1[C@H](C)C[NH3+] 235437114 344749915 /nfs/dbraw/zinc/74/99/15/344749915.db2.gz NTSADPHKBUTINS-BDAKNGLRSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H]1CN(C)CCN1CCC(N)=[NH2+] 235472729 344751158 /nfs/dbraw/zinc/75/11/58/344751158.db2.gz JNXCZOZADLWOFV-MRVPVSSYSA-N 1 3 184.287 -0.052 10 0 ABAEHO C[C@H]1C[N@H+](CCC(=O)N(C)C)C[C@@H]1N 235580809 344756870 /nfs/dbraw/zinc/75/68/70/344756870.db2.gz ORTIBFBFSWIDQI-IUCAKERBSA-N 1 3 199.298 -0.256 10 0 ABAEHO C[C@H]1C[N@@H+](CCC(=O)N(C)C)C[C@@H]1N 235580809 344756872 /nfs/dbraw/zinc/75/68/72/344756872.db2.gz ORTIBFBFSWIDQI-IUCAKERBSA-N 1 3 199.298 -0.256 10 0 ABAEHO C[C@H]1CN(C)CCN1CCC(N)=[NH2+] 235578415 344756913 /nfs/dbraw/zinc/75/69/13/344756913.db2.gz JNXCZOZADLWOFV-QMMMGPOBSA-N 1 3 184.287 -0.052 10 0 ABAEHO C[C@H]1CN(C)CCCN1C1C[NH2+]C1 235608299 344759187 /nfs/dbraw/zinc/75/91/87/344759187.db2.gz QSSDHDGEJHEFQG-VIFPVBQESA-N 1 3 183.299 -0.016 10 0 ABAEHO C[C@H]1CN(C)CCCN1C(N)=[NH2+] 235607268 344759277 /nfs/dbraw/zinc/75/92/77/344759277.db2.gz STFRYGGUJOYXPF-ZETCQYMHSA-N 1 3 170.260 -0.094 10 0 ABAEHO C[C@H]1CN(C)CCCN1CC(N)=[NH2+] 235613818 344759754 /nfs/dbraw/zinc/75/97/54/344759754.db2.gz TUCBJFIKHZYECU-QMMMGPOBSA-N 1 3 184.287 -0.052 10 0 ABAEHO C[C@]1(O)CCN(CCC[NH3+])C1 235714163 344764296 /nfs/dbraw/zinc/76/42/96/344764296.db2.gz UYDYAGJPAVEUEH-QMMMGPOBSA-N 1 3 158.245 -0.208 10 0 ABAEHO C[C@]1(O)CCN(C2CC([NH3+])C2)C1 235748453 344765077 /nfs/dbraw/zinc/76/50/77/344765077.db2.gz KDQKRCLKWREPNY-HACHORDNSA-N 1 3 170.256 -0.067 10 0 ABAEHO NC(=O)[C@H]1CCN(C2CC([NH3+])C2)C1 236161309 344775871 /nfs/dbraw/zinc/77/58/71/344775871.db2.gz GIDPKHJMCWMAGN-KKMMWDRVSA-N 1 3 183.255 -0.717 10 0 ABAEHO NC(=O)[C@@H]1CCN(C2CC([NH3+])C2)C1 236161202 344775905 /nfs/dbraw/zinc/77/59/05/344775905.db2.gz GIDPKHJMCWMAGN-JECWYVHBSA-N 1 3 183.255 -0.717 10 0 ABAEHO NC(=O)[C@@H]1CCN(C[C@@H]2CC[NH2+]C2)C1 236274507 344779360 /nfs/dbraw/zinc/77/93/60/344779360.db2.gz FYJUHTBDXRWKSF-RKDXNWHRSA-N 1 3 197.282 -0.597 10 0 ABAEHO NC(=O)[C@H]1CCN(C[C@@H]2CC[NH2+]C2)C1 236279482 344779611 /nfs/dbraw/zinc/77/96/11/344779611.db2.gz FYJUHTBDXRWKSF-BDAKNGLRSA-N 1 3 197.282 -0.597 10 0 ABAEHO CN(C)CCCNC1=[NH+]CCCN1 238301067 344799890 /nfs/dbraw/zinc/79/98/90/344799890.db2.gz MRVSRYQBQNQYEN-UHFFFAOYSA-N 1 3 184.287 -0.123 10 0 ABAEHO C[C@H](CO)[N@@H+]1CC[C@@H](N)C1 238433247 344806325 /nfs/dbraw/zinc/80/63/25/344806325.db2.gz YWJVBCKJJLQRDL-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H](CO)[N@H+]1CC[C@@H](N)C1 238433247 344806328 /nfs/dbraw/zinc/80/63/28/344806328.db2.gz YWJVBCKJJLQRDL-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H](CO)N1CC[C@@H](C[NH3+])C1 238433225 344806452 /nfs/dbraw/zinc/80/64/52/344806452.db2.gz UHWUYDRKMQOAKC-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@H](CO)[N@@H+]1CC[C@@H](CN)C1 238433225 344806454 /nfs/dbraw/zinc/80/64/54/344806454.db2.gz UHWUYDRKMQOAKC-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@H](CO)[N@H+]1CC[C@@H](CN)C1 238433225 344806457 /nfs/dbraw/zinc/80/64/57/344806457.db2.gz UHWUYDRKMQOAKC-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO NCC(=O)N[C@H]1CCCC[C@@H]1[NH3+] 238605712 344815376 /nfs/dbraw/zinc/81/53/76/344815376.db2.gz FZWSHIUKMQIOQD-BQBZGAKWSA-N 1 3 171.244 -0.669 10 0 ABAEHO NCC(=O)N[C@H]1CCCC[C@H]1[NH3+] 238605737 344815404 /nfs/dbraw/zinc/81/54/04/344815404.db2.gz FZWSHIUKMQIOQD-RQJHMYQMSA-N 1 3 171.244 -0.669 10 0 ABAEHO NCC(=O)N[C@@H]1CCCC[C@@H]1[NH3+] 238605348 344815414 /nfs/dbraw/zinc/81/54/14/344815414.db2.gz FZWSHIUKMQIOQD-NKWVEPMBSA-N 1 3 171.244 -0.669 10 0 ABAEHO CCN(C)C[C@@H]1COC[C@H]1[NH3+] 249899277 344827779 /nfs/dbraw/zinc/82/77/79/344827779.db2.gz FYVUPKZIVDIAGL-HTQZYQBOSA-N 1 3 158.245 -0.088 10 0 ABAEHO CCN(C)C[C@H]1COC[C@H]1[NH3+] 249899280 344828710 /nfs/dbraw/zinc/82/87/10/344828710.db2.gz FYVUPKZIVDIAGL-JGVFFNPUSA-N 1 3 158.245 -0.088 10 0 ABAEHO CCN1CCN(CC[NH3+])C[C@H]1C 250374586 344832783 /nfs/dbraw/zinc/83/27/83/344832783.db2.gz WEEFCTFVMDWEJC-SECBINFHSA-N 1 3 171.288 -0.029 10 0 ABAEHO CN1CC[C@H](N[C@H]2CC[NH2+]C2)C1 250567182 344836496 /nfs/dbraw/zinc/83/64/96/344836496.db2.gz DJVIUWSVMQKABU-IUCAKERBSA-N 1 3 169.272 -0.358 10 0 ABAEHO CN1CC[C@@H](N[C@H]2CC[NH2+]C2)C1 250567180 344836538 /nfs/dbraw/zinc/83/65/38/344836538.db2.gz DJVIUWSVMQKABU-DTWKUNHWSA-N 1 3 169.272 -0.358 10 0 ABAEHO CN1CC[C@H](N(C)[C@H]2CC[NH2+]C2)C1 250589102 344837183 /nfs/dbraw/zinc/83/71/83/344837183.db2.gz HEDVZQCZCJEZGS-UWVGGRQHSA-N 1 3 183.299 -0.016 10 0 ABAEHO CN1CCCN([C@H]2CC[NH2+]C2)CC1 250588858 344837212 /nfs/dbraw/zinc/83/72/12/344837212.db2.gz HCBJOUHTKYUBCA-JTQLQIEISA-N 1 3 183.299 -0.014 10 0 ABAEHO [NH3+]C[C@H](O)CN1C[C@H]2C[C@H]2C1 250632335 344838097 /nfs/dbraw/zinc/83/80/97/344838097.db2.gz DGJGQVZRMNOLTC-RNJXMRFFSA-N 1 3 156.229 -0.742 10 0 ABAEHO C[NH2+][C@H]1CCN([C@H]2CCN(C)C2)C1 250752642 344840408 /nfs/dbraw/zinc/84/04/08/344840408.db2.gz PHPRLXGHFUNBRA-UWVGGRQHSA-N 1 3 183.299 -0.016 10 0 ABAEHO C[NH2+][C@@H]1CCN([C@H]2CCN(C)C2)C1 250752643 344840499 /nfs/dbraw/zinc/84/04/99/344840499.db2.gz PHPRLXGHFUNBRA-ZJUUUORDSA-N 1 3 183.299 -0.016 10 0 ABAEHO C[C@@H]1CN([C@H](C)C(N)=O)CC[C@H]1C[NH3+] 251600883 344860098 /nfs/dbraw/zinc/86/00/98/344860098.db2.gz DCNJHIXTQBGALM-HLTSFMKQSA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@@H]1CN([C@H](C)C(N)=O)CC[C@@H]1C[NH3+] 251600906 344860129 /nfs/dbraw/zinc/86/01/29/344860129.db2.gz DCNJHIXTQBGALM-IWSPIJDZSA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@@H]1CN([C@@H](C)C(N)=O)CC[C@H]1C[NH3+] 251600911 344860185 /nfs/dbraw/zinc/86/01/85/344860185.db2.gz DCNJHIXTQBGALM-VGMNWLOBSA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@@H]1CN([C@H]2CCN(C)C2)CC[NH2+]1 251670883 344865128 /nfs/dbraw/zinc/86/51/28/344865128.db2.gz HIXXUZMBXDLSHX-ZJUUUORDSA-N 1 3 183.299 -0.016 10 0 ABAEHO C[C@H]1CN([C@H]2CCN(C)C2)CC[NH2+]1 251670880 344865141 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/nfs/dbraw/zinc/10/56/63/345105663.db2.gz HJWMFNCOXCAPEE-RNJXMRFFSA-N 1 3 185.271 -0.280 10 0 ABAEHO C[C@H](N)C(=O)N[C@H]1CCCC[C@@H]1[NH3+] 306215039 345105737 /nfs/dbraw/zinc/10/57/37/345105737.db2.gz HJWMFNCOXCAPEE-FXQIFTODSA-N 1 3 185.271 -0.280 10 0 ABAEHO C[C@H](N)C(=O)N[C@@H]1CCCC[C@@H]1[NH3+] 306215037 345105986 /nfs/dbraw/zinc/10/59/86/345105986.db2.gz HJWMFNCOXCAPEE-BIIVOSGPSA-N 1 3 185.271 -0.280 10 0 ABAEHO C[C@@H](C(N)=O)N1CCC[C@@H](C[NH3+])CC1 306220225 345113279 /nfs/dbraw/zinc/11/32/79/345113279.db2.gz UMONZQWCJOUASC-DTWKUNHWSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H](C(N)=O)N1CCC[C@@H](C[NH3+])CC1 306220227 345113286 /nfs/dbraw/zinc/11/32/86/345113286.db2.gz UMONZQWCJOUASC-RKDXNWHRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H](C(N)=O)N1CCC[C@H](C[NH3+])CC1 306220226 345113323 /nfs/dbraw/zinc/11/33/23/345113323.db2.gz UMONZQWCJOUASC-IUCAKERBSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@]1(CN)CCN(C2=[NH+]CCN2)C1 306223786 345116358 /nfs/dbraw/zinc/11/63/58/345116358.db2.gz 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C[C@H](O)C[N@H+]1CCNC[C@H](C)C1 306295726 345176352 /nfs/dbraw/zinc/17/63/52/345176352.db2.gz AAASSGNFRZCKSU-IUCAKERBSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[C@@H](O)C[N@@H+]1CCNC[C@@H](C)C1 306295736 345176561 /nfs/dbraw/zinc/17/65/61/345176561.db2.gz AAASSGNFRZCKSU-RKDXNWHRSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[C@@H](O)C[N@H+]1CCNC[C@@H](C)C1 306295736 345176564 /nfs/dbraw/zinc/17/65/64/345176564.db2.gz AAASSGNFRZCKSU-RKDXNWHRSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[C@H]1CNCC[N@@H+](C[C@@H](C)O)C1 306295714 345176647 /nfs/dbraw/zinc/17/66/47/345176647.db2.gz AAASSGNFRZCKSU-DTWKUNHWSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[C@H]1CNCC[N@H+](C[C@@H](C)O)C1 306295714 345176650 /nfs/dbraw/zinc/17/66/50/345176650.db2.gz AAASSGNFRZCKSU-DTWKUNHWSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[C@H](O)C[N@@H+]1CCNC[C@@H](C)C1 306295702 345176862 /nfs/dbraw/zinc/17/68/62/345176862.db2.gz AAASSGNFRZCKSU-BDAKNGLRSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[C@H](O)C[N@H+]1CCNC[C@@H](C)C1 306295702 345176865 /nfs/dbraw/zinc/17/68/65/345176865.db2.gz AAASSGNFRZCKSU-BDAKNGLRSA-N 1 3 172.272 -0.092 10 0 ABAEHO CCN1CC[C@]2(C[NH+]=C(N)N2C)C1 306298053 345179305 /nfs/dbraw/zinc/17/93/05/345179305.db2.gz ODJGQKUACKOCMT-VIFPVBQESA-N 1 3 182.271 -0.289 10 0 ABAEHO CCN1CC[C@@]2(C[NH+]=C(N)N2C)C1 306298051 345179317 /nfs/dbraw/zinc/17/93/17/345179317.db2.gz ODJGQKUACKOCMT-SECBINFHSA-N 1 3 182.271 -0.289 10 0 ABAEHO CN1CCC(O)([C@@H]2C=CC[NH2+]2)CC1 306319267 345197627 /nfs/dbraw/zinc/19/76/27/345197627.db2.gz GCVWTILXTABLKK-VIFPVBQESA-N 1 3 182.267 -0.029 10 0 ABAEHO CN1CCC(O)([C@H]2C=CC[NH2+]2)CC1 306319266 345197746 /nfs/dbraw/zinc/19/77/46/345197746.db2.gz GCVWTILXTABLKK-SECBINFHSA-N 1 3 182.267 -0.029 10 0 ABAEHO C[C@H](O)CN1CC[C@H]2C[NH2+]C[C@@H]2C1 306320245 345198218 /nfs/dbraw/zinc/19/82/18/345198218.db2.gz GWMLENKOBJHBCK-LPEHRKFASA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@H](O)CN1CC[C@@H]2C[NH2+]C[C@H]2C1 306320241 345198280 /nfs/dbraw/zinc/19/82/80/345198280.db2.gz GWMLENKOBJHBCK-AEJSXWLSSA-N 1 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345214190 /nfs/dbraw/zinc/21/41/90/345214190.db2.gz YTRLMMUIVJTLGC-XVMARJQXSA-N 1 3 189.234 -0.850 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@H]1C(=O)N[C@H]1C[C@@H]1N 306341661 345215886 /nfs/dbraw/zinc/21/58/86/345215886.db2.gz YAIBNRZRPDWJTN-NGJRWZKOSA-N 1 3 183.255 -0.942 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@H]1C(=O)N[C@@H]1C[C@@H]1N 306341662 345215905 /nfs/dbraw/zinc/21/59/05/345215905.db2.gz YAIBNRZRPDWJTN-OOJXKGFFSA-N 1 3 183.255 -0.942 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@H]1C(=O)N[C@@H]1C[C@H]1N 306341663 345216229 /nfs/dbraw/zinc/21/62/29/345216229.db2.gz YAIBNRZRPDWJTN-WCTZXXKLSA-N 1 3 183.255 -0.942 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@H]1C(=O)N[C@H]1C[C@H]1N 306341664 345216125 /nfs/dbraw/zinc/21/61/25/345216125.db2.gz YAIBNRZRPDWJTN-XUTVFYLZSA-N 1 3 183.255 -0.942 10 0 ABAEHO C[C@@H]1CNCC[N@H+](CCC(N)=O)C1 306345003 345218738 /nfs/dbraw/zinc/21/87/38/345218738.db2.gz NUYXXDBMNXJRBS-MRVPVSSYSA-N 1 3 185.271 -0.597 10 0 ABAEHO C[C@@H]1CNCC[N@@H+](CCC(N)=O)C1 306345003 345218740 /nfs/dbraw/zinc/21/87/40/345218740.db2.gz NUYXXDBMNXJRBS-MRVPVSSYSA-N 1 3 185.271 -0.597 10 0 ABAEHO C[C@H]1CNCC[N@H+](CCC(N)=O)C1 306345004 345218946 /nfs/dbraw/zinc/21/89/46/345218946.db2.gz NUYXXDBMNXJRBS-QMMMGPOBSA-N 1 3 185.271 -0.597 10 0 ABAEHO C[C@H]1CNCC[N@@H+](CCC(N)=O)C1 306345004 345218949 /nfs/dbraw/zinc/21/89/49/345218949.db2.gz NUYXXDBMNXJRBS-QMMMGPOBSA-N 1 3 185.271 -0.597 10 0 ABAEHO C[C@@H](C1=[NH+]CCN1)N1CCNCC1 306345338 345219436 /nfs/dbraw/zinc/21/94/36/345219436.db2.gz OOAPPFCTCQZASV-QMMMGPOBSA-N 1 3 182.271 -0.718 10 0 ABAEHO C[C@H](C1=[NH+]CCN1)N1CCNCC1 306345337 345219569 /nfs/dbraw/zinc/21/95/69/345219569.db2.gz OOAPPFCTCQZASV-MRVPVSSYSA-N 1 3 182.271 -0.718 10 0 ABAEHO CNC(=O)CC[N@@H+]1CCNC[C@H](C)C1 306348159 345221762 /nfs/dbraw/zinc/22/17/62/345221762.db2.gz SCTNSLMHMBWETI-VIFPVBQESA-N 1 3 199.298 -0.336 10 0 ABAEHO CNC(=O)CC[N@H+]1CCNC[C@H](C)C1 306348159 345221763 /nfs/dbraw/zinc/22/17/63/345221763.db2.gz SCTNSLMHMBWETI-VIFPVBQESA-N 1 3 199.298 -0.336 10 0 ABAEHO CNC(=O)CC[N@@H+]1CCNC[C@@H](C)C1 306348158 345222045 /nfs/dbraw/zinc/22/20/45/345222045.db2.gz SCTNSLMHMBWETI-SECBINFHSA-N 1 3 199.298 -0.336 10 0 ABAEHO CNC(=O)CC[N@H+]1CCNC[C@@H](C)C1 306348158 345222047 /nfs/dbraw/zinc/22/20/47/345222047.db2.gz SCTNSLMHMBWETI-SECBINFHSA-N 1 3 199.298 -0.336 10 0 ABAEHO C[C@@H](N)C(=O)N[C@H]1CCC[C@@H]1[NH+](C)C 306350418 345223799 /nfs/dbraw/zinc/22/37/99/345223799.db2.gz VUXPLKRPNYGTKM-VGMNWLOBSA-N 1 3 199.298 -0.068 10 0 ABAEHO C[C@@H](N)C(=O)N[C@@H]1CCC[C@@H]1[NH+](C)C 306350415 345223876 /nfs/dbraw/zinc/22/38/76/345223876.db2.gz VUXPLKRPNYGTKM-HLTSFMKQSA-N 1 3 199.298 -0.068 10 0 ABAEHO C[C@@H](N)C(=O)N[C@@H]1CCC[C@H]1[NH+](C)C 306350417 345224122 /nfs/dbraw/zinc/22/41/22/345224122.db2.gz VUXPLKRPNYGTKM-IWSPIJDZSA-N 1 3 199.298 -0.068 10 0 ABAEHO C[C@@H](N)C(=O)N[C@H]1CCC[C@H]1[NH+](C)C 306350416 345224132 /nfs/dbraw/zinc/22/41/32/345224132.db2.gz VUXPLKRPNYGTKM-HRDYMLBCSA-N 1 3 199.298 -0.068 10 0 ABAEHO C[C@H](N)C(=O)N1[C@@H](C)CNC[C@@H]1C 306362067 345231956 /nfs/dbraw/zinc/23/19/56/345231956.db2.gz REVVBUJHTSPWMK-FXQIFTODSA-N 1 3 185.271 -0.458 10 0 ABAEHO C[C@H]([NH3+])C(=O)N1[C@@H](C)CNC[C@@H]1C 306362067 345231961 /nfs/dbraw/zinc/23/19/61/345231961.db2.gz REVVBUJHTSPWMK-FXQIFTODSA-N 1 3 185.271 -0.458 10 0 ABAEHO C[C@H](N)C(=O)N1[C@H](C)CNC[C@H]1C 306362068 345231988 /nfs/dbraw/zinc/23/19/88/345231988.db2.gz REVVBUJHTSPWMK-PRJMDXOYSA-N 1 3 185.271 -0.458 10 0 ABAEHO C[C@H]([NH3+])C(=O)N1[C@H](C)CNC[C@H]1C 306362068 345231991 /nfs/dbraw/zinc/23/19/91/345231991.db2.gz REVVBUJHTSPWMK-PRJMDXOYSA-N 1 3 185.271 -0.458 10 0 ABAEHO C[C@H](N)C(=O)N1[C@@H](C)CNC[C@H]1C 306362069 345232171 /nfs/dbraw/zinc/23/21/71/345232171.db2.gz REVVBUJHTSPWMK-RNJXMRFFSA-N 1 3 185.271 -0.458 10 0 ABAEHO C[C@H]([NH3+])C(=O)N1[C@@H](C)CNC[C@H]1C 306362069 345232172 /nfs/dbraw/zinc/23/21/72/345232172.db2.gz REVVBUJHTSPWMK-RNJXMRFFSA-N 1 3 185.271 -0.458 10 0 ABAEHO C[C@]1(O)CCC[C@H]1NCC[NH3+] 306371442 345239678 /nfs/dbraw/zinc/23/96/78/345239678.db2.gz JBAUIAWAHWCSAG-SFYZADRCSA-N 1 3 158.245 -0.162 10 0 ABAEHO C[C@@]1(O)CCC[C@@H]1NCC[NH3+] 306371439 345239744 /nfs/dbraw/zinc/23/97/44/345239744.db2.gz JBAUIAWAHWCSAG-JGVFFNPUSA-N 1 3 158.245 -0.162 10 0 ABAEHO C[C@]1(O)CCC[C@@H]1NCC[NH3+] 306371447 345239749 /nfs/dbraw/zinc/23/97/49/345239749.db2.gz JBAUIAWAHWCSAG-YUMQZZPRSA-N 1 3 158.245 -0.162 10 0 ABAEHO C[C@@]1(O)CCC[C@H]1NCC[NH3+] 306371434 345239876 /nfs/dbraw/zinc/23/98/76/345239876.db2.gz JBAUIAWAHWCSAG-HTQZYQBOSA-N 1 3 158.245 -0.162 10 0 ABAEHO CN1CCC(N)(C2=[NH+]CCN2)CC1 306383073 345248478 /nfs/dbraw/zinc/24/84/78/345248478.db2.gz YCWZCIXKZSIZFU-UHFFFAOYSA-N 1 3 182.271 -0.589 10 0 ABAEHO C[C@@H](N)C(=O)N1C[C@@H](F)C[C@H]1C[NH3+] 306399371 345260130 /nfs/dbraw/zinc/26/01/30/345260130.db2.gz KJRVQMJCPLASSP-VQVTYTSYSA-N 1 3 189.234 -0.769 10 0 ABAEHO [NH3+][C@H]1COC[C@@H]1CN1CC=CC1 306400504 345261349 /nfs/dbraw/zinc/26/13/49/345261349.db2.gz OBRIUORINDGXKP-IUCAKERBSA-N 1 3 168.240 -0.168 10 0 ABAEHO N[C@H]1COC[C@@H]1C[NH+]1CC=CC1 306400504 345261351 /nfs/dbraw/zinc/26/13/51/345261351.db2.gz OBRIUORINDGXKP-IUCAKERBSA-N 1 3 168.240 -0.168 10 0 ABAEHO [NH3+][C@@H]1COC[C@H]1CN1CC=CC1 306400506 345261507 /nfs/dbraw/zinc/26/15/07/345261507.db2.gz OBRIUORINDGXKP-RKDXNWHRSA-N 1 3 168.240 -0.168 10 0 ABAEHO N[C@@H]1COC[C@H]1C[NH+]1CC=CC1 306400506 345261508 /nfs/dbraw/zinc/26/15/08/345261508.db2.gz OBRIUORINDGXKP-RKDXNWHRSA-N 1 3 168.240 -0.168 10 0 ABAEHO [NH3+][C@@H]1COC[C@@H]1CN1CC=CC1 306400502 345261732 /nfs/dbraw/zinc/26/17/32/345261732.db2.gz OBRIUORINDGXKP-DTWKUNHWSA-N 1 3 168.240 -0.168 10 0 ABAEHO [NH3+][C@H]1COC[C@H]1CN1CC=CC1 306400500 345261689 /nfs/dbraw/zinc/26/16/89/345261689.db2.gz OBRIUORINDGXKP-BDAKNGLRSA-N 1 3 168.240 -0.168 10 0 ABAEHO N[C@H]1COC[C@H]1C[NH+]1CC=CC1 306400500 345261692 /nfs/dbraw/zinc/26/16/92/345261692.db2.gz OBRIUORINDGXKP-BDAKNGLRSA-N 1 3 168.240 -0.168 10 0 ABAEHO N[C@@H]1COC[C@@H]1C[NH+]1CC=CC1 306400502 345261736 /nfs/dbraw/zinc/26/17/36/345261736.db2.gz OBRIUORINDGXKP-DTWKUNHWSA-N 1 3 168.240 -0.168 10 0 ABAEHO C[C@H]1[C@@H](C)N(CC[NH3+])CCN1C 306402232 345262528 /nfs/dbraw/zinc/26/25/28/345262528.db2.gz QIBVNPQEXAKKJZ-DTWKUNHWSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@H]1[C@@H](C)N(C)CCN1CC[NH3+] 306402231 345262651 /nfs/dbraw/zinc/26/26/51/345262651.db2.gz QIBVNPQEXAKKJZ-BDAKNGLRSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@H]1[C@H](C)N(CC[NH3+])CCN1C 306402233 345262663 /nfs/dbraw/zinc/26/26/63/345262663.db2.gz QIBVNPQEXAKKJZ-IUCAKERBSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H]1[C@@H](C)N(CC[NH3+])CCN1C 306402234 345262819 /nfs/dbraw/zinc/26/28/19/345262819.db2.gz QIBVNPQEXAKKJZ-RKDXNWHRSA-N 1 3 171.288 -0.031 10 0 ABAEHO NCC(=O)N[C@H]1CC12CC[NH2+]CC2 306407979 345267857 /nfs/dbraw/zinc/26/78/57/345267857.db2.gz HLUFWPKJGPOWPC-ZETCQYMHSA-N 1 3 183.255 -0.797 10 0 ABAEHO NCC(=O)N[C@@H]1CC12CC[NH2+]CC2 306407975 345267899 /nfs/dbraw/zinc/26/78/99/345267899.db2.gz HLUFWPKJGPOWPC-SSDOTTSWSA-N 1 3 183.255 -0.797 10 0 ABAEHO C[NH2+]C1CCN(C(=O)[C@@H](C)N)CC1 306425597 345282262 /nfs/dbraw/zinc/28/22/62/345282262.db2.gz HFYYRSCGNTUZFF-SSDOTTSWSA-N 1 3 185.271 -0.456 10 0 ABAEHO CNCC(=O)N[C@H]1CCCC[C@@H]1[NH3+] 306429426 345287218 /nfs/dbraw/zinc/28/72/18/345287218.db2.gz OYNPPEVNJSARRU-YUMQZZPRSA-N 1 3 185.271 -0.408 10 0 ABAEHO CNCC(=O)N[C@@H]1CCCC[C@@H]1[NH3+] 306429424 345287457 /nfs/dbraw/zinc/28/74/57/345287457.db2.gz OYNPPEVNJSARRU-JGVFFNPUSA-N 1 3 185.271 -0.408 10 0 ABAEHO C[C@H](N)[C@](C)(O)[C@H]1C=CC[NH2+]1 306429801 345287789 /nfs/dbraw/zinc/28/77/89/345287789.db2.gz JBKRXHHUCNETMQ-RNJXMRFFSA-N 1 3 156.229 -0.387 10 0 ABAEHO C[C@H](N)[C@@](C)(O)[C@@H]1C=CC[NH2+]1 306429799 345287944 /nfs/dbraw/zinc/28/79/44/345287944.db2.gz JBKRXHHUCNETMQ-BIIVOSGPSA-N 1 3 156.229 -0.387 10 0 ABAEHO C[C@H](N)[C@](C)(O)[C@@H]1C=CC[NH2+]1 306429800 345287951 /nfs/dbraw/zinc/28/79/51/345287951.db2.gz JBKRXHHUCNETMQ-FXQIFTODSA-N 1 3 156.229 -0.387 10 0 ABAEHO C[C@H](N)[C@@](C)(O)[C@H]1C=CC[NH2+]1 306429802 345288057 /nfs/dbraw/zinc/28/80/57/345288057.db2.gz JBKRXHHUCNETMQ-XLPZGREQSA-N 1 3 156.229 -0.387 10 0 ABAEHO C[C@@]1(C(N)=O)CCN(CC2C[NH2+]C2)C1 306432295 345291185 /nfs/dbraw/zinc/29/11/85/345291185.db2.gz SGSQMTVNGOOREM-SNVBAGLBSA-N 1 3 197.282 -0.597 10 0 ABAEHO C[C@@]1(C(N)=O)CC[N@H+](CC2CNC2)C1 306432295 345291190 /nfs/dbraw/zinc/29/11/90/345291190.db2.gz SGSQMTVNGOOREM-SNVBAGLBSA-N 1 3 197.282 -0.597 10 0 ABAEHO C[C@@]1(C(N)=O)CC[N@@H+](CC2CNC2)C1 306432295 345291192 /nfs/dbraw/zinc/29/11/92/345291192.db2.gz SGSQMTVNGOOREM-SNVBAGLBSA-N 1 3 197.282 -0.597 10 0 ABAEHO C[C@]1(C(N)=O)CCN(CC2C[NH2+]C2)C1 306432294 345291314 /nfs/dbraw/zinc/29/13/14/345291314.db2.gz SGSQMTVNGOOREM-JTQLQIEISA-N 1 3 197.282 -0.597 10 0 ABAEHO C[C@]1(C(N)=O)CC[N@H+](CC2CNC2)C1 306432294 345291317 /nfs/dbraw/zinc/29/13/17/345291317.db2.gz SGSQMTVNGOOREM-JTQLQIEISA-N 1 3 197.282 -0.597 10 0 ABAEHO C[C@]1(C(N)=O)CC[N@@H+](CC2CNC2)C1 306432294 345291320 /nfs/dbraw/zinc/29/13/20/345291320.db2.gz SGSQMTVNGOOREM-JTQLQIEISA-N 1 3 197.282 -0.597 10 0 ABAEHO CNCCC1=[NH+]CCN1 306432653 345292221 /nfs/dbraw/zinc/29/22/21/345292221.db2.gz UFWCEDMCBOUFDD-UHFFFAOYSA-N 1 3 127.191 -0.402 10 0 ABAEHO C[C@@H](N)C(=O)N[C@H]1CCCC[C@@H]1[NH3+] 306439747 345300466 /nfs/dbraw/zinc/30/04/66/345300466.db2.gz HJWMFNCOXCAPEE-CSMHCCOUSA-N 1 3 185.271 -0.280 10 0 ABAEHO C[C@@H](N)C(=O)N[C@@H]1CCCC[C@@H]1[NH3+] 306439748 345300612 /nfs/dbraw/zinc/30/06/12/345300612.db2.gz HJWMFNCOXCAPEE-GJMOJQLCSA-N 1 3 185.271 -0.280 10 0 ABAEHO C[C@@H](N)C(=O)N[C@H]1CCCC[C@H]1[NH3+] 306439749 345300719 /nfs/dbraw/zinc/30/07/19/345300719.db2.gz HJWMFNCOXCAPEE-PRJMDXOYSA-N 1 3 185.271 -0.280 10 0 ABAEHO [NH3+][C@@H]1CC[C@@H]2CN(CCO)C[C@H]21 306450596 345311004 /nfs/dbraw/zinc/31/10/04/345311004.db2.gz PXGIEEOGJWQEIQ-IWSPIJDZSA-N 1 3 170.256 -0.352 10 0 ABAEHO [NH3+][C@@H]1CC[C@H]2CN(CCO)C[C@@H]12 306450591 345311047 /nfs/dbraw/zinc/31/10/47/345311047.db2.gz PXGIEEOGJWQEIQ-DJLDLDEBSA-N 1 3 170.256 -0.352 10 0 ABAEHO [NH3+][C@@H]1CC[C@H]2CN(CCO)C[C@H]12 306450597 345311052 /nfs/dbraw/zinc/31/10/52/345311052.db2.gz PXGIEEOGJWQEIQ-XHNCKOQMSA-N 1 3 170.256 -0.352 10 0 ABAEHO [NH3+][C@@H]1CC[C@@H]2CN(CCO)C[C@@H]21 306450594 345311080 /nfs/dbraw/zinc/31/10/80/345311080.db2.gz PXGIEEOGJWQEIQ-HRDYMLBCSA-N 1 3 170.256 -0.352 10 0 ABAEHO C[C@@](N)(C(=O)NC1C[NH2+]C1)C1CC1 306451102 345311659 /nfs/dbraw/zinc/31/16/59/345311659.db2.gz ZYLZDLRYFUVKIT-VIFPVBQESA-N 1 3 183.255 -0.798 10 0 ABAEHO C[C@](N)(C(=O)NC1C[NH2+]C1)C1CC1 306451101 345311677 /nfs/dbraw/zinc/31/16/77/345311677.db2.gz ZYLZDLRYFUVKIT-SECBINFHSA-N 1 3 183.255 -0.798 10 0 ABAEHO C[C@@H]1[C@@H]([NH3+])CCN1C(=O)C1(N)CC1 306455000 345314863 /nfs/dbraw/zinc/31/48/63/345314863.db2.gz ZXHVSOKDJBDFJZ-RQJHMYQMSA-N 1 3 183.255 -0.574 10 0 ABAEHO C[C@H]1[C@H]([NH3+])CCN1C(=O)C1(N)CC1 306454998 345314923 /nfs/dbraw/zinc/31/49/23/345314923.db2.gz ZXHVSOKDJBDFJZ-NKWVEPMBSA-N 1 3 183.255 -0.574 10 0 ABAEHO C[C@@H]1[C@H]([NH3+])CCN1C(=O)C1(N)CC1 306454999 345314990 /nfs/dbraw/zinc/31/49/90/345314990.db2.gz ZXHVSOKDJBDFJZ-RNFRBKRXSA-N 1 3 183.255 -0.574 10 0 ABAEHO O=C([C@H]1CC[NH2+]1)N1CCCNCC1 306461601 345320789 /nfs/dbraw/zinc/32/07/89/345320789.db2.gz DSIKTQMRTAFJSL-MRVPVSSYSA-N 1 3 183.255 -0.830 10 0 ABAEHO C[C@H](CO)N1CC[C@@H]2C[NH2+]C[C@H]2C1 306462105 345321592 /nfs/dbraw/zinc/32/15/92/345321592.db2.gz GRZJJMRQGZVDDN-BBBLOLIVSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@H](CO)N1CC[C@H]2C[NH2+]C[C@@H]2C1 306462114 345321601 /nfs/dbraw/zinc/32/16/01/345321601.db2.gz GRZJJMRQGZVDDN-KXUCPTDWSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@H](CO)N1CC[C@H]2C[NH2+]C[C@H]2C1 306462121 345321746 /nfs/dbraw/zinc/32/17/46/345321746.db2.gz GRZJJMRQGZVDDN-UTLUCORTSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@H](CO)N1CC[C@@H]2C[NH2+]C[C@@H]2C1 306462118 345321771 /nfs/dbraw/zinc/32/17/71/345321771.db2.gz GRZJJMRQGZVDDN-OPRDCNLKSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@H]1[C@H]2C[NH2+]C[C@H]2CN1[C@H](C)CO 306464477 345324931 /nfs/dbraw/zinc/32/49/31/345324931.db2.gz 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345334055 /nfs/dbraw/zinc/33/40/55/345334055.db2.gz RGUVBGIYRKFSGC-XKNYDFJKSA-N 1 3 182.267 -0.482 10 0 ABAEHO OC[C@@H]1C[C@@H]1N1C[C@@H]2C[NH2+]C[C@@H]2C1 306471100 345334190 /nfs/dbraw/zinc/33/41/90/345334190.db2.gz RGUVBGIYRKFSGC-QEYWKRMJSA-N 1 3 182.267 -0.482 10 0 ABAEHO OC[C@@H]1C[C@H]1N1C[C@@H]2C[NH2+]C[C@@H]2C1 306471098 345334308 /nfs/dbraw/zinc/33/43/08/345334308.db2.gz RGUVBGIYRKFSGC-AXTSPUMRSA-N 1 3 182.267 -0.482 10 0 ABAEHO C[NH2+]C[C@@](C)(O)[C@H]1C=CCN1 306471535 345334561 /nfs/dbraw/zinc/33/45/61/345334561.db2.gz ZIIGSRIBGKLBJS-HTQZYQBOSA-N 1 3 156.229 -0.515 10 0 ABAEHO CN[C@H](C)CC1=[NH+]CCN1 306471469 345334569 /nfs/dbraw/zinc/33/45/69/345334569.db2.gz RTKPEJPAZYBAOJ-ZCFIWIBFSA-N 1 3 141.218 -0.014 10 0 ABAEHO CNC[C@](C)(O)[C@H]1C=CC[NH2+]1 306471540 345334573 /nfs/dbraw/zinc/33/45/73/345334573.db2.gz ZIIGSRIBGKLBJS-SFYZADRCSA-N 1 3 156.229 -0.515 10 0 ABAEHO C[NH2+]C[C@](C)(O)[C@H]1C=CCN1 306471540 345334575 /nfs/dbraw/zinc/33/45/75/345334575.db2.gz 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C[C@@H]1C[NH2+]C[C@@H]1C(=O)N[C@H]1C[C@@H]1N 306476467 345342039 /nfs/dbraw/zinc/34/20/39/345342039.db2.gz YAIBNRZRPDWJTN-KVPKETBZSA-N 1 3 183.255 -0.942 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@@H]1C(=O)N[C@@H]1C[C@H]1N 306476468 345342057 /nfs/dbraw/zinc/34/20/57/345342057.db2.gz YAIBNRZRPDWJTN-ULAWRXDQSA-N 1 3 183.255 -0.942 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@@H]1C(=O)N[C@H]1C[C@H]1N 306476466 345342098 /nfs/dbraw/zinc/34/20/98/345342098.db2.gz YAIBNRZRPDWJTN-CWKFCGSDSA-N 1 3 183.255 -0.942 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@@H]1C(=O)N[C@@H]1C[C@@H]1N 306476470 345342388 /nfs/dbraw/zinc/34/23/88/345342388.db2.gz YAIBNRZRPDWJTN-VGRMVHKJSA-N 1 3 183.255 -0.942 10 0 ABAEHO O[C@@H]1CNC[C@H]1[NH2+]C1CC=CC1 306477321 345343641 /nfs/dbraw/zinc/34/36/41/345343641.db2.gz APOHGRDNUIWDJG-RKDXNWHRSA-N 1 3 168.240 -0.373 10 0 ABAEHO C[C@H](N)C(=O)N1CC[C@H]([NH3+])[C@@H]1C 306480305 345347800 /nfs/dbraw/zinc/34/78/00/345347800.db2.gz FFPLMOMDZKYLDR-ACZMJKKPSA-N 1 3 171.244 -0.718 10 0 ABAEHO C[C@H](N)C(=O)N1CC[C@@H]([NH3+])[C@H]1C 306480309 345347853 /nfs/dbraw/zinc/34/78/53/345347853.db2.gz FFPLMOMDZKYLDR-RRKCRQDMSA-N 1 3 171.244 -0.718 10 0 ABAEHO C[C@H](N)C(=O)N1CC[C@H]([NH3+])[C@H]1C 306480311 345348151 /nfs/dbraw/zinc/34/81/51/345348151.db2.gz FFPLMOMDZKYLDR-XVMARJQXSA-N 1 3 171.244 -0.718 10 0 ABAEHO C[C@H](N)C(=O)N1CC[C@@H]([NH3+])[C@@H]1C 306480307 345348175 /nfs/dbraw/zinc/34/81/75/345348175.db2.gz FFPLMOMDZKYLDR-LYFYHCNISA-N 1 3 171.244 -0.718 10 0 ABAEHO C[C@H]1C[NH2+]CC[C@H]1NC(=O)CN 306488095 345358877 /nfs/dbraw/zinc/35/88/77/345358877.db2.gz KGYLFRLFBRAIJS-NKWVEPMBSA-N 1 3 171.244 -0.941 10 0 ABAEHO C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)CN 306488097 345358903 /nfs/dbraw/zinc/35/89/03/345358903.db2.gz KGYLFRLFBRAIJS-RQJHMYQMSA-N 1 3 171.244 -0.941 10 0 ABAEHO C[C@@H]1C[NH2+]CC[C@H]1NC(=O)CN 306488096 345358905 /nfs/dbraw/zinc/35/89/05/345358905.db2.gz KGYLFRLFBRAIJS-RNFRBKRXSA-N 1 3 171.244 -0.941 10 0 ABAEHO C[C@H]1C[NH2+]CC[C@@H]1NC(=O)CN 306488094 345359212 /nfs/dbraw/zinc/35/92/12/345359212.db2.gz KGYLFRLFBRAIJS-BQBZGAKWSA-N 1 3 171.244 -0.941 10 0 ABAEHO C[C@](O)(CN)[C@H]1C=CC[NH2+]1 306495465 345368700 /nfs/dbraw/zinc/36/87/00/345368700.db2.gz VPBOCGWRZLFIAT-RQJHMYQMSA-N 1 3 142.202 -0.776 10 0 ABAEHO C[C@@](O)(CN)[C@H]1C=CC[NH2+]1 306495464 345368749 /nfs/dbraw/zinc/36/87/49/345368749.db2.gz VPBOCGWRZLFIAT-RNFRBKRXSA-N 1 3 142.202 -0.776 10 0 ABAEHO C[C@@](O)(CN)[C@@H]1C=CC[NH2+]1 306495462 345368783 /nfs/dbraw/zinc/36/87/83/345368783.db2.gz VPBOCGWRZLFIAT-NKWVEPMBSA-N 1 3 142.202 -0.776 10 0 ABAEHO C[C@](O)(CN)[C@@H]1C=CC[NH2+]1 306495461 345368941 /nfs/dbraw/zinc/36/89/41/345368941.db2.gz VPBOCGWRZLFIAT-BQBZGAKWSA-N 1 3 142.202 -0.776 10 0 ABAEHO CNC(=[NH2+])N(C)[C@H]1CCN(C)C1 306501450 345375137 /nfs/dbraw/zinc/37/51/37/345375137.db2.gz ASAMNGBODFQSGC-ZETCQYMHSA-N 1 3 170.260 -0.224 10 0 ABAEHO CNC(=[NH2+])N(C)[C@@H]1CCN(C)C1 306501447 345375368 /nfs/dbraw/zinc/37/53/68/345375368.db2.gz ASAMNGBODFQSGC-SSDOTTSWSA-N 1 3 170.260 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345382142 /nfs/dbraw/zinc/38/21/42/345382142.db2.gz CJINTNUIUVEWKB-YNTFGVKOSA-N 1 3 170.256 -0.021 10 0 ABAEHO [NH3+]C1CC(N[C@H]2CCC[C@@H]2O)C1 306510071 345382316 /nfs/dbraw/zinc/38/23/16/345382316.db2.gz CJINTNUIUVEWKB-PEBLOWIWSA-N 1 3 170.256 -0.021 10 0 ABAEHO CC1(C)CN(C(=O)CN)CC[C@@H]1[NH3+] 306510693 345382814 /nfs/dbraw/zinc/38/28/14/345382814.db2.gz LMRPUKUZUROTIX-ZETCQYMHSA-N 1 3 185.271 -0.469 10 0 ABAEHO CC1(C)CN(C(=O)CN)CC[C@H]1[NH3+] 306510692 345382969 /nfs/dbraw/zinc/38/29/69/345382969.db2.gz LMRPUKUZUROTIX-SSDOTTSWSA-N 1 3 185.271 -0.469 10 0 ABAEHO CNCC(=O)N[C@H]1CCC[NH2+][C@H]1C 306511443 345383314 /nfs/dbraw/zinc/38/33/14/345383314.db2.gz MXXNWIFPXIJRML-YUMQZZPRSA-N 1 3 185.271 -0.538 10 0 ABAEHO CNCC(=O)N[C@H]1CCC[NH2+][C@@H]1C 306511442 345383421 /nfs/dbraw/zinc/38/34/21/345383421.db2.gz MXXNWIFPXIJRML-SFYZADRCSA-N 1 3 185.271 -0.538 10 0 ABAEHO NC1(C(=O)NCC2C[NH2+]C2)CCCC1 306515089 345386159 /nfs/dbraw/zinc/38/61/59/345386159.db2.gz CGIKQWMTBJZYQP-UHFFFAOYSA-N 1 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306526620 345398360 /nfs/dbraw/zinc/39/83/60/345398360.db2.gz VGFCWCTZTGDGTM-SECBINFHSA-N 1 3 183.299 -0.158 10 0 ABAEHO N[C@@H]1C[C@H]1NC(=O)C1CCC([NH3+])CC1 306527165 345398840 /nfs/dbraw/zinc/39/88/40/345398840.db2.gz WQLCFBZOPLJHPX-GEPGNKONSA-N 1 3 197.282 -0.280 10 0 ABAEHO N[C@@H]1C[C@@H]1NC(=O)C1CCC([NH3+])CC1 306527167 345398890 /nfs/dbraw/zinc/39/88/90/345398890.db2.gz WQLCFBZOPLJHPX-YNTFGVKOSA-N 1 3 197.282 -0.280 10 0 ABAEHO N[C@H]1C[C@@H]1NC(=O)C1CCC([NH3+])CC1 306527166 345398897 /nfs/dbraw/zinc/39/88/97/345398897.db2.gz WQLCFBZOPLJHPX-PEBLOWIWSA-N 1 3 197.282 -0.280 10 0 ABAEHO N[C@H]1C[C@H]1NC(=O)C1CCC([NH3+])CC1 306527164 345399065 /nfs/dbraw/zinc/39/90/65/345399065.db2.gz WQLCFBZOPLJHPX-ABIFROTESA-N 1 3 197.282 -0.280 10 0 ABAEHO C[C@H]1CCN(C)CCN1C1C[NH2+]C1 306532958 345405091 /nfs/dbraw/zinc/40/50/91/345405091.db2.gz JRWZCWNEXDGGHO-VIFPVBQESA-N 1 3 183.299 -0.016 10 0 ABAEHO C[C@H](N)C(=O)N1CC[C@H]2C[NH2+]C[C@H]21 306538538 345412326 /nfs/dbraw/zinc/41/23/26/345412326.db2.gz PBNOYWHWNUEVBN-BIIVOSGPSA-N 1 3 183.255 -0.846 10 0 ABAEHO CC1(C)CN(CCC(N)=O)CC[C@@H]1[NH3+] 306540278 345414271 /nfs/dbraw/zinc/41/42/71/345414271.db2.gz OQRQZZURMZXIMD-QMMMGPOBSA-N 1 3 199.298 -0.079 10 0 ABAEHO CC1(C)C[N@H+](CCC(N)=O)CC[C@@H]1N 306540278 345414275 /nfs/dbraw/zinc/41/42/75/345414275.db2.gz OQRQZZURMZXIMD-QMMMGPOBSA-N 1 3 199.298 -0.079 10 0 ABAEHO CC1(C)C[N@@H+](CCC(N)=O)CC[C@@H]1N 306540278 345414277 /nfs/dbraw/zinc/41/42/77/345414277.db2.gz OQRQZZURMZXIMD-QMMMGPOBSA-N 1 3 199.298 -0.079 10 0 ABAEHO CC1(C)CN(CCC(N)=O)CC[C@H]1[NH3+] 306540277 345414453 /nfs/dbraw/zinc/41/44/53/345414453.db2.gz OQRQZZURMZXIMD-MRVPVSSYSA-N 1 3 199.298 -0.079 10 0 ABAEHO CC1(C)C[N@H+](CCC(N)=O)CC[C@H]1N 306540277 345414454 /nfs/dbraw/zinc/41/44/54/345414454.db2.gz OQRQZZURMZXIMD-MRVPVSSYSA-N 1 3 199.298 -0.079 10 0 ABAEHO CC1(C)C[N@@H+](CCC(N)=O)CC[C@H]1N 306540277 345414456 /nfs/dbraw/zinc/41/44/56/345414456.db2.gz OQRQZZURMZXIMD-MRVPVSSYSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[NH2+]CC(=O)N1[C@@H](C)CNC[C@H]1C 306542996 345417357 /nfs/dbraw/zinc/41/73/57/345417357.db2.gz VPKUOIGISOUWIE-OCAPTIKFSA-N 1 3 185.271 -0.585 10 0 ABAEHO C[NH2+]CC(=O)N1[C@@H](C)CNC[C@@H]1C 306545169 345419345 /nfs/dbraw/zinc/41/93/45/345419345.db2.gz VPKUOIGISOUWIE-YUMQZZPRSA-N 1 3 185.271 -0.585 10 0 ABAEHO C[NH2+]CC(=O)N1[C@H](C)CNC[C@H]1C 306545164 345419359 /nfs/dbraw/zinc/41/93/59/345419359.db2.gz VPKUOIGISOUWIE-HTQZYQBOSA-N 1 3 185.271 -0.585 10 0 ABAEHO CC[N@@H+]1CC[C@H](NC(=O)CN)C[C@@H]1C 306549011 345423922 /nfs/dbraw/zinc/42/39/22/345423922.db2.gz GFIKICJJGGQCDM-IUCAKERBSA-N 1 3 199.298 -0.066 10 0 ABAEHO CC[N@H+]1CC[C@H](NC(=O)CN)C[C@@H]1C 306549011 345423924 /nfs/dbraw/zinc/42/39/24/345423924.db2.gz GFIKICJJGGQCDM-IUCAKERBSA-N 1 3 199.298 -0.066 10 0 ABAEHO CC[N@@H+]1CC[C@@H](NC(=O)CN)C[C@@H]1C 306549009 345424009 /nfs/dbraw/zinc/42/40/09/345424009.db2.gz GFIKICJJGGQCDM-DTWKUNHWSA-N 1 3 199.298 -0.066 10 0 ABAEHO CC[N@H+]1CC[C@@H](NC(=O)CN)C[C@@H]1C 306549009 345424011 /nfs/dbraw/zinc/42/40/11/345424011.db2.gz GFIKICJJGGQCDM-DTWKUNHWSA-N 1 3 199.298 -0.066 10 0 ABAEHO CC[N@H+]1CC[C@H](NC(=O)CN)C[C@H]1C 306549007 345424094 /nfs/dbraw/zinc/42/40/94/345424094.db2.gz GFIKICJJGGQCDM-BDAKNGLRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CC[N@@H+]1CC[C@@H](NC(=O)CN)C[C@H]1C 306549013 345424169 /nfs/dbraw/zinc/42/41/69/345424169.db2.gz GFIKICJJGGQCDM-RKDXNWHRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CC[N@H+]1CC[C@@H](NC(=O)CN)C[C@H]1C 306549013 345424172 /nfs/dbraw/zinc/42/41/72/345424172.db2.gz GFIKICJJGGQCDM-RKDXNWHRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CNCCC1=[NH+]CCCN1 306549789 345424547 /nfs/dbraw/zinc/42/45/47/345424547.db2.gz HAIHOMNWRIXYIH-UHFFFAOYSA-N 1 3 141.218 -0.012 10 0 ABAEHO CC[N@H+]1C[C@H](C)[C@@H](NC(=O)[C@@H](C)N)C1 306552200 345427496 /nfs/dbraw/zinc/42/74/96/345427496.db2.gz AWGGJVIACKPXMV-YIZRAAEISA-N 1 3 199.298 -0.210 10 0 ABAEHO CC[N@@H+]1C[C@H](C)[C@@H](NC(=O)[C@H](C)N)C1 306552197 345427508 /nfs/dbraw/zinc/42/75/08/345427508.db2.gz AWGGJVIACKPXMV-CIUDSAMLSA-N 1 3 199.298 -0.210 10 0 ABAEHO CC[N@H+]1C[C@H](C)[C@@H](NC(=O)[C@H](C)N)C1 306552197 345427510 /nfs/dbraw/zinc/42/75/10/345427510.db2.gz AWGGJVIACKPXMV-CIUDSAMLSA-N 1 3 199.298 -0.210 10 0 ABAEHO CC[N@@H+]1C[C@H](C)[C@H](NC(=O)[C@H](C)N)C1 306552199 345427559 /nfs/dbraw/zinc/42/75/59/345427559.db2.gz AWGGJVIACKPXMV-XHNCKOQMSA-N 1 3 199.298 -0.210 10 0 ABAEHO CC[N@H+]1C[C@H](C)[C@H](NC(=O)[C@H](C)N)C1 306552199 345427561 /nfs/dbraw/zinc/42/75/61/345427561.db2.gz AWGGJVIACKPXMV-XHNCKOQMSA-N 1 3 199.298 -0.210 10 0 ABAEHO CC[N@@H+]1C[C@H](C)[C@H](NC(=O)[C@@H](C)N)C1 306552198 345427764 /nfs/dbraw/zinc/42/77/64/345427764.db2.gz AWGGJVIACKPXMV-DJLDLDEBSA-N 1 3 199.298 -0.210 10 0 ABAEHO CC[N@H+]1C[C@H](C)[C@H](NC(=O)[C@@H](C)N)C1 306552198 345427767 /nfs/dbraw/zinc/42/77/67/345427767.db2.gz AWGGJVIACKPXMV-DJLDLDEBSA-N 1 3 199.298 -0.210 10 0 ABAEHO NCC(C[NH3+])Nc1cnccn1 306556391 345431568 /nfs/dbraw/zinc/43/15/68/345431568.db2.gz IDPGLDQYLSZGNH-UHFFFAOYSA-N 1 3 167.216 -0.826 10 0 ABAEHO NCC(C[NH3+])N1CC=CC1 306557815 345433586 /nfs/dbraw/zinc/43/35/86/345433586.db2.gz JLOKWKKGSIOQCF-UHFFFAOYSA-N 1 3 141.218 -0.856 10 0 ABAEHO Cn1ccnc1NC(CN)C[NH3+] 306558170 345433860 /nfs/dbraw/zinc/43/38/60/345433860.db2.gz KBOQLOODNZGSPJ-UHFFFAOYSA-N 1 3 169.232 -0.882 10 0 ABAEHO C[C@@H]([NH3+])C(=O)NCC1CN(C)C1 306558962 345434650 /nfs/dbraw/zinc/43/46/50/345434650.db2.gz LDIMXDXJMXRVDZ-ZCFIWIBFSA-N 1 3 171.244 -0.989 10 0 ABAEHO CN1CC[C@@]2(CCN(C(N)=[NH2+])C2)C1 306559298 345434946 /nfs/dbraw/zinc/43/49/46/345434946.db2.gz PZJABNIDSHWIAI-SECBINFHSA-N 1 3 182.271 -0.093 10 0 ABAEHO CN1CC[C@]2(CCN(C(N)=[NH2+])C2)C1 306559299 345435304 /nfs/dbraw/zinc/43/53/04/345435304.db2.gz PZJABNIDSHWIAI-VIFPVBQESA-N 1 3 182.271 -0.093 10 0 ABAEHO NCC(C[NH3+])Nc1ncns1 306562581 345438089 /nfs/dbraw/zinc/43/80/89/345438089.db2.gz OFLIYGCIQPECIE-UHFFFAOYSA-N 1 3 173.245 -0.764 10 0 ABAEHO [NH3+]CC(C[NH3+])[N-]c1ncns1 306562581 345438093 /nfs/dbraw/zinc/43/80/93/345438093.db2.gz OFLIYGCIQPECIE-UHFFFAOYSA-N 1 3 173.245 -0.764 10 0 ABAEHO CC1(C)CN(C(CN)C[NH3+])C1 306564296 345440428 /nfs/dbraw/zinc/44/04/28/345440428.db2.gz QDLSLBIYLAOWQX-UHFFFAOYSA-N 1 3 157.261 -0.386 10 0 ABAEHO NCC(C[NH3+])N1CCCC1 306567532 345444049 /nfs/dbraw/zinc/44/40/49/345444049.db2.gz SNCHRSDQMXOCCS-UHFFFAOYSA-N 1 3 143.234 -0.632 10 0 ABAEHO NCC(CN)[NH+]1CCCC1 306567532 345444050 /nfs/dbraw/zinc/44/40/50/345444050.db2.gz SNCHRSDQMXOCCS-UHFFFAOYSA-N 1 3 143.234 -0.632 10 0 ABAEHO CN1CC(CNC2C[NH2+]C2)C1 306569750 345446470 /nfs/dbraw/zinc/44/64/70/345446470.db2.gz XFHDGVVKZUXRJF-UHFFFAOYSA-N 1 3 155.245 -0.891 10 0 ABAEHO NCC(C[NH3+])Nc1ccc(F)cn1 306570198 345447368 /nfs/dbraw/zinc/44/73/68/345447368.db2.gz YDCHEZLACHIMAJ-UHFFFAOYSA-N 1 3 184.218 -0.081 10 0 ABAEHO C[C@@H](N)C(=O)NC1C[C@@H]2CC[C@H](C1)[NH2+]2 306579150 345456594 /nfs/dbraw/zinc/45/65/94/345456594.db2.gz WSNCIDWGHZODES-JSXQXQAOSA-N 1 3 197.282 -0.267 10 0 ABAEHO NCC(C[NH3+])N1CC2(CCC2)C1 306584873 345461975 /nfs/dbraw/zinc/46/19/75/345461975.db2.gz GVKAYBHPKXWJCM-UHFFFAOYSA-N 1 3 169.272 -0.242 10 0 ABAEHO CC(C)[C@H](N)C(=O)N1CC[C@H]([NH3+])[C@H]1C 306591411 345468651 /nfs/dbraw/zinc/46/86/51/345468651.db2.gz VOQFHUHWWLOMLP-VGMNWLOBSA-N 1 3 199.298 -0.082 10 0 ABAEHO CC(C)[C@H](N)C(=O)N1CC[C@@H]([NH3+])[C@@H]1C 306591412 345468784 /nfs/dbraw/zinc/46/87/84/345468784.db2.gz VOQFHUHWWLOMLP-YIZRAAEISA-N 1 3 199.298 -0.082 10 0 ABAEHO CC(C)[C@H](N)C(=O)N1CC[C@@H]([NH3+])[C@H]1C 306591410 345468853 /nfs/dbraw/zinc/46/88/53/345468853.db2.gz VOQFHUHWWLOMLP-HLTSFMKQSA-N 1 3 199.298 -0.082 10 0 ABAEHO CC(C)[C@H](N)C(=O)N1CC[C@H]([NH3+])[C@@H]1C 306591409 345468881 /nfs/dbraw/zinc/46/88/81/345468881.db2.gz VOQFHUHWWLOMLP-CIUDSAMLSA-N 1 3 199.298 -0.082 10 0 ABAEHO C[C@@H]1CCNC[C@@H]1NC1=[NH+]CCN1 306593299 345470798 /nfs/dbraw/zinc/47/07/98/345470798.db2.gz ABCYZFQSUMPLPV-SFYZADRCSA-N 1 3 182.271 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345472290 /nfs/dbraw/zinc/47/22/90/345472290.db2.gz LLPFPNCTXVPPQH-YUMQZZPRSA-N 1 3 185.271 -0.327 10 0 ABAEHO C[C@@H]1[C@H](N)CCC[N@@H+]1CCC(N)=O 306595708 345472329 /nfs/dbraw/zinc/47/23/29/345472329.db2.gz LLPFPNCTXVPPQH-HTQZYQBOSA-N 1 3 185.271 -0.327 10 0 ABAEHO C[C@@H]1[C@H](N)CCC[N@H+]1CCC(N)=O 306595708 345472333 /nfs/dbraw/zinc/47/23/33/345472333.db2.gz LLPFPNCTXVPPQH-HTQZYQBOSA-N 1 3 185.271 -0.327 10 0 ABAEHO C[C@H]1[C@H](N)CCC[N@@H+]1CCC(N)=O 306595709 345472535 /nfs/dbraw/zinc/47/25/35/345472535.db2.gz LLPFPNCTXVPPQH-JGVFFNPUSA-N 1 3 185.271 -0.327 10 0 ABAEHO C[C@H]1[C@H](N)CCC[N@H+]1CCC(N)=O 306595709 345472536 /nfs/dbraw/zinc/47/25/36/345472536.db2.gz LLPFPNCTXVPPQH-JGVFFNPUSA-N 1 3 185.271 -0.327 10 0 ABAEHO O[C@@]1([C@@H]2C=CCN2)CC[NH2+]C1 306598877 345475133 /nfs/dbraw/zinc/47/51/33/345475133.db2.gz GPPZXDVHYMODQT-YUMQZZPRSA-N 1 3 154.213 -0.761 10 0 ABAEHO O[C@]1([C@@H]2C=CCN2)CC[NH2+]C1 306598875 345475152 /nfs/dbraw/zinc/47/51/52/345475152.db2.gz 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C[C@@H](N)C(=O)N1[C@H]2CC[C@@H]1C[C@H]([NH3+])C2 306742430 345586735 /nfs/dbraw/zinc/58/67/35/345586735.db2.gz FWVCAYCCFFYJPP-LURQLKTLSA-N 1 3 197.282 -0.186 10 0 ABAEHO C[C@@H](N)C(=O)N1[C@H]2CC[C@@H]1C[C@@H]([NH3+])C2 306742429 345586907 /nfs/dbraw/zinc/58/69/07/345586907.db2.gz FWVCAYCCFFYJPP-BGZDPUMWSA-N 1 3 197.282 -0.186 10 0 ABAEHO C[C@H]1C[NH2+]CC[C@H]1N(C)CCO 306748078 345589548 /nfs/dbraw/zinc/58/95/48/345589548.db2.gz KZWHVOIIVLXRPH-DTWKUNHWSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[C@H]1CNCC[C@H]1[N@H+](C)CCO 306748078 345589550 /nfs/dbraw/zinc/58/95/50/345589550.db2.gz KZWHVOIIVLXRPH-DTWKUNHWSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[C@H]1CNCC[C@H]1[N@@H+](C)CCO 306748078 345589552 /nfs/dbraw/zinc/58/95/52/345589552.db2.gz KZWHVOIIVLXRPH-DTWKUNHWSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[C@@H]1C[NH2+]CC[C@H]1N(C)CCO 306748082 345589609 /nfs/dbraw/zinc/58/96/09/345589609.db2.gz KZWHVOIIVLXRPH-RKDXNWHRSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[C@@H]1CNCC[C@H]1[N@H+](C)CCO 306748082 345589611 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/nfs/dbraw/zinc/65/37/00/345653700.db2.gz ILXHYBAHHSKTHB-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO N[C@@H]1CC[N@H+](CC[C@H]2CCNC2=O)C1 306861615 345664564 /nfs/dbraw/zinc/66/45/64/345664564.db2.gz FQSCWSTUTPLGLG-RKDXNWHRSA-N 1 3 197.282 -0.454 10 0 ABAEHO N[C@@H]1CC[N@@H+](CC[C@H]2CCNC2=O)C1 306861615 345664568 /nfs/dbraw/zinc/66/45/68/345664568.db2.gz FQSCWSTUTPLGLG-RKDXNWHRSA-N 1 3 197.282 -0.454 10 0 ABAEHO N[C@@H]1CC[N@H+](CC[C@@H]2CCNC2=O)C1 306861614 345664662 /nfs/dbraw/zinc/66/46/62/345664662.db2.gz FQSCWSTUTPLGLG-DTWKUNHWSA-N 1 3 197.282 -0.454 10 0 ABAEHO N[C@@H]1CC[N@@H+](CC[C@@H]2CCNC2=O)C1 306861614 345664664 /nfs/dbraw/zinc/66/46/64/345664664.db2.gz FQSCWSTUTPLGLG-DTWKUNHWSA-N 1 3 197.282 -0.454 10 0 ABAEHO CC1(C)[C@@H](NC2=[NH+]CCN2)C[C@H]1N 306881338 345677537 /nfs/dbraw/zinc/67/75/37/345677537.db2.gz HHEHYUYOXPXJIN-RQJHMYQMSA-N 1 3 182.271 -0.339 10 0 ABAEHO CC1(C)[C@@H](N)C[C@@H]1NC1=[NH+]CCN1 306881335 345677586 /nfs/dbraw/zinc/67/75/86/345677586.db2.gz 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345699586 /nfs/dbraw/zinc/69/95/86/345699586.db2.gz NBWZFRJIMDNKHG-RNFRBKRXSA-N 1 3 170.260 -0.096 10 0 ABAEHO C[C@@H]1[C@@H](N(C)C)CCN1C(N)=[NH2+] 306920625 345699684 /nfs/dbraw/zinc/69/96/84/345699684.db2.gz NBWZFRJIMDNKHG-RQJHMYQMSA-N 1 3 170.260 -0.096 10 0 ABAEHO C[C@@H]1CC[N@@H+]1C[C@H](O)CN 306946761 345712503 /nfs/dbraw/zinc/71/25/03/345712503.db2.gz NLQVFVSIZSPERW-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@@H]1CC[N@H+]1C[C@H](O)CN 306946761 345712505 /nfs/dbraw/zinc/71/25/05/345712505.db2.gz NLQVFVSIZSPERW-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H]1CC[N@H+]1C[C@H](O)CN 306946760 345712729 /nfs/dbraw/zinc/71/27/29/345712729.db2.gz NLQVFVSIZSPERW-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H]1CC[N@@H+]1C[C@H](O)CN 306946760 345712726 /nfs/dbraw/zinc/71/27/26/345712726.db2.gz NLQVFVSIZSPERW-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H]1CC[N@@H+]1C[C@@H](O)CN 306946759 345712782 /nfs/dbraw/zinc/71/27/82/345712782.db2.gz NLQVFVSIZSPERW-BQBZGAKWSA-N 1 3 144.218 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C[C@H](CO)N1C[C@@H]2C[NH2+]C[C@H]2C1 307018178 345756401 /nfs/dbraw/zinc/75/64/01/345756401.db2.gz QRHOLSUJTIPRET-VGMNWLOBSA-N 1 3 170.256 -0.482 10 0 ABAEHO C[C@H](CO)N1C[C@H]2C[NH2+]C[C@@H]2C1 307018175 345756450 /nfs/dbraw/zinc/75/64/50/345756450.db2.gz QRHOLSUJTIPRET-IWSPIJDZSA-N 1 3 170.256 -0.482 10 0 ABAEHO C[C@H](CO)N1C[C@@H]2C[NH2+]C[C@@H]2C1 307018173 345756480 /nfs/dbraw/zinc/75/64/80/345756480.db2.gz QRHOLSUJTIPRET-HLTSFMKQSA-N 1 3 170.256 -0.482 10 0 ABAEHO C[C@H]1CCN1C(CN)C[NH3+] 307022183 345759188 /nfs/dbraw/zinc/75/91/88/345759188.db2.gz DQXXAKHDPCEDRM-LURJTMIESA-N 1 3 143.234 -0.633 10 0 ABAEHO C[C@@H]1CCN1C(CN)C[NH3+] 307022185 345759297 /nfs/dbraw/zinc/75/92/97/345759297.db2.gz DQXXAKHDPCEDRM-ZCFIWIBFSA-N 1 3 143.234 -0.633 10 0 ABAEHO CCN1CCCN(C(N)=[NH2+])CC1 307029536 345765777 /nfs/dbraw/zinc/76/57/77/345765777.db2.gz MFQSZDIJZLCMHD-UHFFFAOYSA-N 1 3 170.260 -0.093 10 0 ABAEHO CNC[C@H](C)C1=[NH+]CCN1 307042556 345774128 /nfs/dbraw/zinc/77/41/28/345774128.db2.gz 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/nfs/dbraw/zinc/80/82/85/345808285.db2.gz VVHWQIUSLWTNIB-HACHORDNSA-N 1 3 170.256 -0.067 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)N1CC[C@](C)(C(N)=O)C1 307109050 345814973 /nfs/dbraw/zinc/81/49/73/345814973.db2.gz KGUKDENLFJDHOQ-NRPADANISA-N 1 3 199.298 -0.081 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)N1CC[C@](C)(C(N)=O)C1 307109088 345814810 /nfs/dbraw/zinc/81/48/10/345814810.db2.gz KGUKDENLFJDHOQ-XKSSXDPKSA-N 1 3 199.298 -0.081 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)N1CC[C@@](C)(C(N)=O)C1 307109065 345814838 /nfs/dbraw/zinc/81/48/38/345814838.db2.gz KGUKDENLFJDHOQ-OYNCUSHFSA-N 1 3 199.298 -0.081 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)N1CC[C@@](C)(C(N)=O)C1 307109076 345814905 /nfs/dbraw/zinc/81/49/05/345814905.db2.gz KGUKDENLFJDHOQ-QXFUBDJGSA-N 1 3 199.298 -0.081 10 0 ABAEHO C[C@H]1CCCN1CC(=O)NC1C[NH2+]C1 307116740 345819022 /nfs/dbraw/zinc/81/90/22/345819022.db2.gz OYZBKKQKDIIHMO-QMMMGPOBSA-N 1 3 197.282 -0.441 10 0 ABAEHO C[C@@H]1CCCN1CC(=O)NC1C[NH2+]C1 307116739 345819103 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307169181 345861614 /nfs/dbraw/zinc/86/16/14/345861614.db2.gz XEALDSBSDLGLCA-XLPZGREQSA-N 1 3 158.245 -0.163 10 0 ABAEHO C[C@H](N)[C@@](C)(O)[C@@H]1CCC[NH2+]1 307169178 345861755 /nfs/dbraw/zinc/86/17/55/345861755.db2.gz XEALDSBSDLGLCA-BIIVOSGPSA-N 1 3 158.245 -0.163 10 0 ABAEHO CC(C)(N)[C@@H](O)[C@H]1CCC[NH2+]1 307176813 345867256 /nfs/dbraw/zinc/86/72/56/345867256.db2.gz VPDHSJCXENEBMY-RQJHMYQMSA-N 1 3 158.245 -0.163 10 0 ABAEHO CC(C)(N)[C@H](O)[C@@H]1CCC[NH2+]1 307176811 345867451 /nfs/dbraw/zinc/86/74/51/345867451.db2.gz VPDHSJCXENEBMY-NKWVEPMBSA-N 1 3 158.245 -0.163 10 0 ABAEHO CC(C)(N)[C@@H](O)[C@@H]1CCC[NH2+]1 307176810 345867470 /nfs/dbraw/zinc/86/74/70/345867470.db2.gz VPDHSJCXENEBMY-BQBZGAKWSA-N 1 3 158.245 -0.163 10 0 ABAEHO CC(C)(N)[C@H](O)[C@H]1CCC[NH2+]1 307176812 345867619 /nfs/dbraw/zinc/86/76/19/345867619.db2.gz VPDHSJCXENEBMY-RNFRBKRXSA-N 1 3 158.245 -0.163 10 0 ABAEHO [NH3+]CCN1CCNC[C@@H]1C(F)F 307178973 345868619 /nfs/dbraw/zinc/86/86/19/345868619.db2.gz 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346614511 /nfs/dbraw/zinc/61/45/11/346614511.db2.gz SUUDPMYGBTZXFG-GUBZILKMSA-N 1 3 182.267 -0.125 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@](O)([C@@H]2C=CCN2)C1 401654975 346614512 /nfs/dbraw/zinc/61/45/12/346614512.db2.gz SUUDPMYGBTZXFG-GUBZILKMSA-N 1 3 182.267 -0.125 10 0 ABAEHO C[C@@H]1CNC[C@@](O)([C@@H]2C=CC[NH2+]2)C1 401654978 346614514 /nfs/dbraw/zinc/61/45/14/346614514.db2.gz SUUDPMYGBTZXFG-LPEHRKFASA-N 1 3 182.267 -0.125 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@@](O)([C@@H]2C=CCN2)C1 401654978 346614515 /nfs/dbraw/zinc/61/45/15/346614515.db2.gz SUUDPMYGBTZXFG-LPEHRKFASA-N 1 3 182.267 -0.125 10 0 ABAEHO C[C@@H]1CNC[C@](O)([C@H]2C=CC[NH2+]2)C1 401654973 346614557 /nfs/dbraw/zinc/61/45/57/346614557.db2.gz SUUDPMYGBTZXFG-AEJSXWLSSA-N 1 3 182.267 -0.125 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@](O)([C@H]2C=CCN2)C1 401654973 346614559 /nfs/dbraw/zinc/61/45/59/346614559.db2.gz SUUDPMYGBTZXFG-AEJSXWLSSA-N 1 3 182.267 -0.125 10 0 ABAEHO [NH3+][C@H]1CCc2nc(O)cn2C1 402709690 346631562 /nfs/dbraw/zinc/63/15/62/346631562.db2.gz IURIFWCPKGFLPM-YFKPBYRVSA-N 1 3 153.185 -0.652 10 0 ABAEHO [NH3+][C@@H]1CCc2nc(O)cn2C1 402709679 346631636 /nfs/dbraw/zinc/63/16/36/346631636.db2.gz IURIFWCPKGFLPM-RXMQYKEDSA-N 1 3 153.185 -0.652 10 0 ABAEHO [NH3+][C@H]1CCc2nc(O)cn2C1 402783657 346631949 /nfs/dbraw/zinc/63/19/49/346631949.db2.gz DGIPDDNHBNBBBX-YFKPBYRVSA-N 1 3 153.185 -0.138 10 0 ABAEHO [NH3+][C@@H]1CCc2nc(O)cn2C1 402783654 346632078 /nfs/dbraw/zinc/63/20/78/346632078.db2.gz DGIPDDNHBNBBBX-RXMQYKEDSA-N 1 3 153.185 -0.138 10 0 ABAEHO O[C@]1(C2C[NH2+]C2)CN2CCC1CC2 403190686 346633919 /nfs/dbraw/zinc/63/39/19/346633919.db2.gz JEDSMEJOQQZIAY-SNVBAGLBSA-N 1 3 182.267 -0.338 10 0 ABAEHO O[C@@]1(C2C[NH2+]C2)CN2CCC1CC2 403190682 346633955 /nfs/dbraw/zinc/63/39/55/346633955.db2.gz JEDSMEJOQQZIAY-JTQLQIEISA-N 1 3 182.267 -0.338 10 0 ABAEHO C[C@@H](CO)[N@@H+]1CC[C@](C)(N)C1 405854698 346676593 /nfs/dbraw/zinc/67/65/93/346676593.db2.gz ZGOHUDFJOBKSMQ-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H](CO)[N@H+]1CC[C@](C)(N)C1 405854698 346676594 /nfs/dbraw/zinc/67/65/94/346676594.db2.gz ZGOHUDFJOBKSMQ-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H](CO)[N@@H+]1CC[C@@](C)(N)C1 405854692 346676636 /nfs/dbraw/zinc/67/66/36/346676636.db2.gz ZGOHUDFJOBKSMQ-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H](CO)[N@H+]1CC[C@@](C)(N)C1 405854692 346676639 /nfs/dbraw/zinc/67/66/39/346676639.db2.gz ZGOHUDFJOBKSMQ-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H](CO)[N@@H+]1CC[C@@](C)(N)C1 405854693 346676647 /nfs/dbraw/zinc/67/66/47/346676647.db2.gz ZGOHUDFJOBKSMQ-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H](CO)[N@H+]1CC[C@@](C)(N)C1 405854693 346676649 /nfs/dbraw/zinc/67/66/49/346676649.db2.gz ZGOHUDFJOBKSMQ-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H](CO)[N@@H+]1CC[C@](C)(N)C1 405854696 346676776 /nfs/dbraw/zinc/67/67/76/346676776.db2.gz ZGOHUDFJOBKSMQ-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H](CO)[N@H+]1CC[C@](C)(N)C1 405854696 346676778 /nfs/dbraw/zinc/67/67/78/346676778.db2.gz ZGOHUDFJOBKSMQ-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO NCc1cn(C[C@@H]2CCC[NH2+]2)nn1 409423216 346679947 /nfs/dbraw/zinc/67/99/47/346679947.db2.gz ASDYUHPDHLNTBF-ZETCQYMHSA-N 1 3 181.243 -0.511 10 0 ABAEHO NCc1cn(C[C@H]2CCC[NH2+]2)nn1 409423214 346679994 /nfs/dbraw/zinc/67/99/94/346679994.db2.gz ASDYUHPDHLNTBF-SSDOTTSWSA-N 1 3 181.243 -0.511 10 0 ABAEHO C[NH+]1CC(Cn2cc(CN)nn2)C1 409423179 346680243 /nfs/dbraw/zinc/68/02/43/346680243.db2.gz AKWZLLFNPUBLJA-UHFFFAOYSA-N 1 3 181.243 -0.702 10 0 ABAEHO C[N@@H+]1CCC[C@@H](C(=O)N2CC(N)C2)C1 409423539 346680574 /nfs/dbraw/zinc/68/05/74/346680574.db2.gz OZGJRXBVFDFAJQ-MRVPVSSYSA-N 1 3 197.282 -0.502 10 0 ABAEHO C[N@H+]1CCC[C@@H](C(=O)N2CC(N)C2)C1 409423539 346680577 /nfs/dbraw/zinc/68/05/77/346680577.db2.gz OZGJRXBVFDFAJQ-MRVPVSSYSA-N 1 3 197.282 -0.502 10 0 ABAEHO C[N@@H+]1CCC[C@H](C(=O)N2CC(N)C2)C1 409423545 346680864 /nfs/dbraw/zinc/68/08/64/346680864.db2.gz OZGJRXBVFDFAJQ-QMMMGPOBSA-N 1 3 197.282 -0.502 10 0 ABAEHO C[N@H+]1CCC[C@H](C(=O)N2CC(N)C2)C1 409423545 346680866 /nfs/dbraw/zinc/68/08/66/346680866.db2.gz OZGJRXBVFDFAJQ-QMMMGPOBSA-N 1 3 197.282 -0.502 10 0 ABAEHO C[C@H]1C[N@H+](CCCN)C[C@@H]1CO 409424132 346681035 /nfs/dbraw/zinc/68/10/35/346681035.db2.gz BHTVLBZYFOPBRA-DTWKUNHWSA-N 1 3 172.272 -0.105 10 0 ABAEHO C[C@H]1C[N@@H+](CCCN)C[C@@H]1CO 409424132 346681037 /nfs/dbraw/zinc/68/10/37/346681037.db2.gz BHTVLBZYFOPBRA-DTWKUNHWSA-N 1 3 172.272 -0.105 10 0 ABAEHO C[N@@H+]1CC[C@@H](n2cc(CN)nn2)C1 409423790 346681107 /nfs/dbraw/zinc/68/11/07/346681107.db2.gz DCLFZEPPKNMNLC-MRVPVSSYSA-N 1 3 181.243 -0.387 10 0 ABAEHO C[C@H]([NH3+])Cn1cc(CN)nn1 409424115 346681143 /nfs/dbraw/zinc/68/11/43/346681143.db2.gz FEGKZOBOTUCMQZ-YFKPBYRVSA-N 1 3 155.205 -0.916 10 0 ABAEHO C[C@H]1C[N@H+](CCCN)C[C@H]1CO 409424134 346681229 /nfs/dbraw/zinc/68/12/29/346681229.db2.gz BHTVLBZYFOPBRA-IUCAKERBSA-N 1 3 172.272 -0.105 10 0 ABAEHO C[C@H]1C[N@@H+](CCCN)C[C@H]1CO 409424134 346681235 /nfs/dbraw/zinc/68/12/35/346681235.db2.gz BHTVLBZYFOPBRA-IUCAKERBSA-N 1 3 172.272 -0.105 10 0 ABAEHO C[C@@H]([NH3+])Cn1cc(CN)nn1 409424108 346681290 /nfs/dbraw/zinc/68/12/90/346681290.db2.gz FEGKZOBOTUCMQZ-RXMQYKEDSA-N 1 3 155.205 -0.916 10 0 ABAEHO C[C@@H]1C[N@H+](CCCN)C[C@@H]1CO 409424135 346681317 /nfs/dbraw/zinc/68/13/17/346681317.db2.gz BHTVLBZYFOPBRA-RKDXNWHRSA-N 1 3 172.272 -0.105 10 0 ABAEHO C[C@@H]1C[N@@H+](CCCN)C[C@@H]1CO 409424135 346681319 /nfs/dbraw/zinc/68/13/19/346681319.db2.gz BHTVLBZYFOPBRA-RKDXNWHRSA-N 1 3 172.272 -0.105 10 0 ABAEHO NCc1cn(C[C@H]2CC[NH2+]C2)nn1 409423756 346681408 /nfs/dbraw/zinc/68/14/08/346681408.db2.gz CWNRIFNHWPTXKB-ZETCQYMHSA-N 1 3 181.243 -0.654 10 0 ABAEHO C[N@@H+]1CC[C@H](n2cc(CN)nn2)C1 409423798 346681425 /nfs/dbraw/zinc/68/14/25/346681425.db2.gz DCLFZEPPKNMNLC-QMMMGPOBSA-N 1 3 181.243 -0.387 10 0 ABAEHO C[N@H+]1CC[C@H](n2cc(CN)nn2)C1 409423798 346681427 /nfs/dbraw/zinc/68/14/27/346681427.db2.gz DCLFZEPPKNMNLC-QMMMGPOBSA-N 1 3 181.243 -0.387 10 0 ABAEHO C[C@@H]1C[N@H+](CCCN)C[C@H]1CO 409424128 346681527 /nfs/dbraw/zinc/68/15/27/346681527.db2.gz BHTVLBZYFOPBRA-BDAKNGLRSA-N 1 3 172.272 -0.105 10 0 ABAEHO C[C@@H]1C[N@@H+](CCCN)C[C@H]1CO 409424128 346681531 /nfs/dbraw/zinc/68/15/31/346681531.db2.gz BHTVLBZYFOPBRA-BDAKNGLRSA-N 1 3 172.272 -0.105 10 0 ABAEHO NCc1cn([C@@H]2CCC[NH2+]C2)nn1 409424286 346681853 /nfs/dbraw/zinc/68/18/53/346681853.db2.gz GMXBWLLICKZXAM-MRVPVSSYSA-N 1 3 181.243 -0.339 10 0 ABAEHO NCc1cn(CC2CC[NH2+]CC2)nn1 409426339 346684259 /nfs/dbraw/zinc/68/42/59/346684259.db2.gz QDBDQSKMIKSYMA-UHFFFAOYSA-N 1 3 195.270 -0.264 10 0 ABAEHO C[N@@H+]1CC[C@H](Cn2cc(CN)nn2)C1 409426758 346684748 /nfs/dbraw/zinc/68/47/48/346684748.db2.gz SABRZIQSADXDSY-QMMMGPOBSA-N 1 3 195.270 -0.312 10 0 ABAEHO C[N@H+]1CC[C@H](Cn2cc(CN)nn2)C1 409426758 346684753 /nfs/dbraw/zinc/68/47/53/346684753.db2.gz SABRZIQSADXDSY-QMMMGPOBSA-N 1 3 195.270 -0.312 10 0 ABAEHO C[N@@H+]1CC[C@@H](Cn2cc(CN)nn2)C1 409426755 346684915 /nfs/dbraw/zinc/68/49/15/346684915.db2.gz SABRZIQSADXDSY-MRVPVSSYSA-N 1 3 195.270 -0.312 10 0 ABAEHO C[N@H+]1CC[C@@H](Cn2cc(CN)nn2)C1 409426755 346684918 /nfs/dbraw/zinc/68/49/18/346684918.db2.gz SABRZIQSADXDSY-MRVPVSSYSA-N 1 3 195.270 -0.312 10 0 ABAEHO COC1(OC)CC(CN)(C[NH3+])C1 409427718 346686320 /nfs/dbraw/zinc/68/63/20/346686320.db2.gz XMSNIXAXQZKRKH-UHFFFAOYSA-N 1 3 174.244 -0.327 10 0 ABAEHO NCc1cn([C@@H]2CC[NH2+]C2)nn1 409427657 346686356 /nfs/dbraw/zinc/68/63/56/346686356.db2.gz XBNJCRAAIVOFOX-SSDOTTSWSA-N 1 3 167.216 -0.729 10 0 ABAEHO NCc1cn([C@H]2CC[NH2+]C2)nn1 409427658 346686454 /nfs/dbraw/zinc/68/64/54/346686454.db2.gz XBNJCRAAIVOFOX-ZETCQYMHSA-N 1 3 167.216 -0.729 10 0 ABAEHO NCC1(C[NH3+])CC(=O)C1 409428189 346687094 /nfs/dbraw/zinc/68/70/94/346687094.db2.gz ZGYXNGKSLXCUDW-UHFFFAOYSA-N 1 3 128.175 -0.747 10 0 ABAEHO [NH3+]CCCN1C[C@@H]2C[C@H](C1)C2O 409431118 346691724 /nfs/dbraw/zinc/69/17/24/346691724.db2.gz SAFACCZSYMKDML-JVHMLUBASA-N 1 3 170.256 -0.352 10 0 ABAEHO NCCC[NH+]1C[C@H]2COC[C@@H]2C1 409432215 346693303 /nfs/dbraw/zinc/69/33/03/346693303.db2.gz UWSPFAGSWPOVOQ-IUCAKERBSA-N 1 3 170.256 -0.087 10 0 ABAEHO NCCC[NH+]1C[C@@H]2COC[C@H]2C1 409432216 346693326 /nfs/dbraw/zinc/69/33/26/346693326.db2.gz UWSPFAGSWPOVOQ-RKDXNWHRSA-N 1 3 170.256 -0.087 10 0 ABAEHO CN(C)CCn1cc(NC(N)=[NH2+])cn1 584644894 346740373 /nfs/dbraw/zinc/74/03/73/346740373.db2.gz TXAGXYZJWUZGIQ-UHFFFAOYSA-N 1 3 196.258 -0.250 10 0 ABAEHO NCc1cn(CC2CC([NH3+])C2)nn1 616571631 347099745 /nfs/dbraw/zinc/09/97/45/347099745.db2.gz ZTLJQTIGWAHYEJ-UHFFFAOYSA-N 1 3 181.243 -0.526 10 0 ABAEHO CN1CCO[C@@H](C[NH3+])CC1 616595731 347108318 /nfs/dbraw/zinc/10/83/18/347108318.db2.gz YNUQGCVVHILSRB-SSDOTTSWSA-N 1 3 144.218 -0.334 10 0 ABAEHO CN[C@H]1CCN(CC[NH3+])CCO1 616595756 347108445 /nfs/dbraw/zinc/10/84/45/347108445.db2.gz PMSADVUCGLKGHF-MRVPVSSYSA-N 1 3 173.260 -0.787 10 0 ABAEHO [NH3+]CC[C@@H]1COCCN(CCO)C1 616596751 347108674 /nfs/dbraw/zinc/10/86/74/347108674.db2.gz AXNAWAHDSYEHNF-VIFPVBQESA-N 1 3 188.271 -0.724 10 0 ABAEHO [NH3+]CCN1CCN[C@H](c2cnc[nH]2)C1 616634077 347135352 /nfs/dbraw/zinc/13/53/52/347135352.db2.gz LDJKZQROPHAELG-VIFPVBQESA-N 1 3 195.270 -0.685 10 0 ABAEHO [NH3+]CCN1CCNC[C@H]1c1cnco1 616635390 347135965 /nfs/dbraw/zinc/13/59/65/347135965.db2.gz GCQDZMNXDLUPLA-QMMMGPOBSA-N 1 3 196.254 -0.420 10 0 ABAEHO [NH3+]CCN1CCNC[C@H]1c1cn[nH]c1 616635936 347136212 /nfs/dbraw/zinc/13/62/12/347136212.db2.gz NQSWINJRKXTWFN-VIFPVBQESA-N 1 3 195.270 -0.685 10 0 ABAEHO [NH3+]CCN1CCNC[C@H]1c1ccon1 616635749 347136227 /nfs/dbraw/zinc/13/62/27/347136227.db2.gz LHTGLMBXFYZPKW-VIFPVBQESA-N 1 3 196.254 -0.420 10 0 ABAEHO [NH3+]CCN1CCNC[C@H]1c1cocn1 616635248 347136337 /nfs/dbraw/zinc/13/63/37/347136337.db2.gz AXLINUUJSLKAPH-VIFPVBQESA-N 1 3 196.254 -0.420 10 0 ABAEHO [NH3+]CCN1CCNC[C@@H]1c1cocn1 616635514 347136349 /nfs/dbraw/zinc/13/63/49/347136349.db2.gz AXLINUUJSLKAPH-SECBINFHSA-N 1 3 196.254 -0.420 10 0 ABAEHO [NH3+]CCN1CCNC[C@@H]1c1cnco1 616635722 347136391 /nfs/dbraw/zinc/13/63/91/347136391.db2.gz GCQDZMNXDLUPLA-MRVPVSSYSA-N 1 3 196.254 -0.420 10 0 ABAEHO [NH3+]CCN1CCNC[C@H]1c1ccno1 616636499 347136769 /nfs/dbraw/zinc/13/67/69/347136769.db2.gz UUABJNSLMKABQX-QMMMGPOBSA-N 1 3 196.254 -0.420 10 0 ABAEHO [NH3+]CCN1CCNC[C@H]1c1cnoc1 616636119 347136853 /nfs/dbraw/zinc/13/68/53/347136853.db2.gz RJWDJQOMMQQICZ-VIFPVBQESA-N 1 3 196.254 -0.420 10 0 ABAEHO [NH3+]CCN1CCNC[C@H]1c1cc[nH]n1 616636091 347137094 /nfs/dbraw/zinc/13/70/94/347137094.db2.gz QYDYPVFDDWWYHQ-VIFPVBQESA-N 1 3 195.270 -0.685 10 0 ABAEHO [NH3+]CCN1CCNC[C@H]1C(F)(F)F 616636538 347137218 /nfs/dbraw/zinc/13/72/18/347137218.db2.gz VMDOVXVIRFLWAI-LURJTMIESA-N 1 3 197.204 -0.219 10 0 ABAEHO [NH3+]CCN1CCNC[C@H]1c1c[nH]cn1 616636018 347137262 /nfs/dbraw/zinc/13/72/62/347137262.db2.gz POICJJJYTPIJEF-VIFPVBQESA-N 1 3 195.270 -0.685 10 0 ABAEHO [NH3+]CCN1CCNC[C@@H]1c1ccon1 616636168 347137356 /nfs/dbraw/zinc/13/73/56/347137356.db2.gz LHTGLMBXFYZPKW-SECBINFHSA-N 1 3 196.254 -0.420 10 0 ABAEHO [NH3+]CCN1CCNC[C@@H]1c1cn[nH]c1 616636728 347137373 /nfs/dbraw/zinc/13/73/73/347137373.db2.gz NQSWINJRKXTWFN-SECBINFHSA-N 1 3 195.270 -0.685 10 0 ABAEHO [NH3+]CCN1CCNC[C@@H]1C(F)(F)F 616637329 347137714 /nfs/dbraw/zinc/13/77/14/347137714.db2.gz VMDOVXVIRFLWAI-ZCFIWIBFSA-N 1 3 197.204 -0.219 10 0 ABAEHO [NH3+]CCN1CCNC[C@@H]1c1cnoc1 616636941 347137739 /nfs/dbraw/zinc/13/77/39/347137739.db2.gz RJWDJQOMMQQICZ-SECBINFHSA-N 1 3 196.254 -0.420 10 0 ABAEHO [NH3+]CCN1CCNC[C@@H]1c1ccno1 616637269 347138084 /nfs/dbraw/zinc/13/80/84/347138084.db2.gz UUABJNSLMKABQX-MRVPVSSYSA-N 1 3 196.254 -0.420 10 0 ABAEHO [NH3+]CCN1CCNC[C@@H]1c1cc[nH]n1 616636906 347138229 /nfs/dbraw/zinc/13/82/29/347138229.db2.gz QYDYPVFDDWWYHQ-SECBINFHSA-N 1 3 195.270 -0.685 10 0 ABAEHO [NH3+]CCN1CCNC[C@@H]1c1c[nH]cn1 616636838 347138362 /nfs/dbraw/zinc/13/83/62/347138362.db2.gz POICJJJYTPIJEF-SECBINFHSA-N 1 3 195.270 -0.685 10 0 ABAEHO [NH3+]CCN1CCNC[C@H]1c1ncco1 616636962 347138441 /nfs/dbraw/zinc/13/84/41/347138441.db2.gz YWQHONNTWXFSNB-QMMMGPOBSA-N 1 3 196.254 -0.420 10 0 ABAEHO [NH3+]CCN1CCNC[C@@H]1c1ncco1 616637542 347139022 /nfs/dbraw/zinc/13/90/22/347139022.db2.gz YWQHONNTWXFSNB-MRVPVSSYSA-N 1 3 196.254 -0.420 10 0 ABAEHO [NH3+]CC[C@H]1COCCCN1 616646404 347147309 /nfs/dbraw/zinc/14/73/09/347147309.db2.gz SJCXOGRSLPZNEM-ZETCQYMHSA-N 1 3 144.218 -0.286 10 0 ABAEHO [NH3+]CC[C@@H]1COCCCN1 616648625 347148837 /nfs/dbraw/zinc/14/88/37/347148837.db2.gz SJCXOGRSLPZNEM-SSDOTTSWSA-N 1 3 144.218 -0.286 10 0 ABAEHO [NH3+]C[C@@H]1CCN(CCO)CCO1 616665599 347165169 /nfs/dbraw/zinc/16/51/69/347165169.db2.gz NTDCKCUYUIXSKV-QMMMGPOBSA-N 1 3 174.244 -0.972 10 0 ABAEHO [NH3+]CC[C@@H]1CN(CCO)CCCO1 616649888 347151210 /nfs/dbraw/zinc/15/12/10/347151210.db2.gz NRIYYIBSWRTJJN-SECBINFHSA-N 1 3 188.271 -0.582 10 0 ABAEHO [NH3+]CC[C@H]1CN(CCO)CCCO1 616653389 347153660 /nfs/dbraw/zinc/15/36/60/347153660.db2.gz NRIYYIBSWRTJJN-VIFPVBQESA-N 1 3 188.271 -0.582 10 0 ABAEHO [NH3+]CCN1CCN[C@@H](c2cnc[nH]2)C1 616653813 347154413 /nfs/dbraw/zinc/15/44/13/347154413.db2.gz LDJKZQROPHAELG-SECBINFHSA-N 1 3 195.270 -0.685 10 0 ABAEHO CN[C@H]1CN(CC[NH3+])CCCO1 616653640 347154574 /nfs/dbraw/zinc/15/45/74/347154574.db2.gz RNRREPQSRMERQC-MRVPVSSYSA-N 1 3 173.260 -0.787 10 0 ABAEHO [NH3+]CC[C@H]1COCCN(CCO)C1 616658039 347158822 /nfs/dbraw/zinc/15/88/22/347158822.db2.gz AXNAWAHDSYEHNF-SECBINFHSA-N 1 3 188.271 -0.724 10 0 ABAEHO [NH3+]CC[C@@H]1CCOCCN1 616659687 347160600 /nfs/dbraw/zinc/16/06/00/347160600.db2.gz QFEJPCQOWBDHIZ-SSDOTTSWSA-N 1 3 144.218 -0.286 10 0 ABAEHO [NH3+]CC[C@H]1CCOCCN1 616659841 347160884 /nfs/dbraw/zinc/16/08/84/347160884.db2.gz QFEJPCQOWBDHIZ-ZETCQYMHSA-N 1 3 144.218 -0.286 10 0 ABAEHO CN(C)[C@@H]1COCCN(CC[NH3+])C1 616661537 347162946 /nfs/dbraw/zinc/16/29/46/347162946.db2.gz UGQHOADSCVCZMB-VIFPVBQESA-N 1 3 187.287 -0.793 10 0 ABAEHO CN(C)[C@H]1COCCN(CC[NH3+])C1 616664282 347164164 /nfs/dbraw/zinc/16/41/64/347164164.db2.gz 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104603652 351714877 /nfs/dbraw/zinc/71/48/77/351714877.db2.gz NZCIWANIJJJEML-SSDOTTSWSA-N 1 3 143.234 -0.843 10 0 ABAEHO C[C@@H]1C[N@H+](CCC(=O)N(C)C)C[C@@H]1N 235358652 351815950 /nfs/dbraw/zinc/81/59/50/351815950.db2.gz ORTIBFBFSWIDQI-BDAKNGLRSA-N 1 3 199.298 -0.256 10 0 ABAEHO C[C@@H]1C[N@@H+](CCC(=O)N(C)C)C[C@@H]1N 235358652 351815952 /nfs/dbraw/zinc/81/59/52/351815952.db2.gz ORTIBFBFSWIDQI-BDAKNGLRSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN1C[C@@H]2C[C@H]([NH3+])[C@H]2C1 257816443 351850610 /nfs/dbraw/zinc/85/06/10/351850610.db2.gz BQGKBYYWJRQTIU-ACZMJKKPSA-N 1 3 126.203 -0.105 10 0 ABAEHO C[N@@H+]1C[C@@H]2C[C@H](N)[C@H]2C1 257816443 351850616 /nfs/dbraw/zinc/85/06/16/351850616.db2.gz BQGKBYYWJRQTIU-ACZMJKKPSA-N 1 3 126.203 -0.105 10 0 ABAEHO C[N@H+]1C[C@@H]2C[C@H](N)[C@H]2C1 257816443 351850619 /nfs/dbraw/zinc/85/06/19/351850619.db2.gz BQGKBYYWJRQTIU-ACZMJKKPSA-N 1 3 126.203 -0.105 10 0 ABAEHO CN1C[C@@H]2C[C@@H]([NH3+])[C@H]2C1 257816444 351850777 /nfs/dbraw/zinc/85/07/77/351850777.db2.gz BQGKBYYWJRQTIU-LYFYHCNISA-N 1 3 126.203 -0.105 10 0 ABAEHO C[N@@H+]1C[C@@H]2C[C@@H](N)[C@H]2C1 257816444 351850781 /nfs/dbraw/zinc/85/07/81/351850781.db2.gz BQGKBYYWJRQTIU-LYFYHCNISA-N 1 3 126.203 -0.105 10 0 ABAEHO C[N@H+]1C[C@@H]2C[C@@H](N)[C@H]2C1 257816444 351850784 /nfs/dbraw/zinc/85/07/84/351850784.db2.gz BQGKBYYWJRQTIU-LYFYHCNISA-N 1 3 126.203 -0.105 10 0 ABAEHO CNC[C@]1(OC)CCC[NH2+]C1 257832555 351851893 /nfs/dbraw/zinc/85/18/93/351851893.db2.gz AAEOWGRMQAWPJW-MRVPVSSYSA-N 1 3 158.245 -0.026 10 0 ABAEHO CNC[C@@]1(OC)CCC[NH2+]C1 257832558 351852070 /nfs/dbraw/zinc/85/20/70/351852070.db2.gz AAEOWGRMQAWPJW-QMMMGPOBSA-N 1 3 158.245 -0.026 10 0 ABAEHO NC[C@@H](F)C1C[NH2+]C1 257859413 351853290 /nfs/dbraw/zinc/85/32/90/351853290.db2.gz UZSLZQCFMWOIOH-RXMQYKEDSA-N 1 3 118.155 -0.497 10 0 ABAEHO NC[C@H](F)C1C[NH2+]C1 257859414 351853455 /nfs/dbraw/zinc/85/34/55/351853455.db2.gz UZSLZQCFMWOIOH-YFKPBYRVSA-N 1 3 118.155 -0.497 10 0 ABAEHO CN1CC[C@@H](c2nc(CC[NH3+])no2)C1 257939747 351855258 /nfs/dbraw/zinc/85/52/58/351855258.db2.gz HWDPCOBLWNBIFR-SSDOTTSWSA-N 1 3 196.254 -0.010 10 0 ABAEHO CN1CC[C@H](c2nc(CC[NH3+])no2)C1 257939748 351855503 /nfs/dbraw/zinc/85/55/03/351855503.db2.gz HWDPCOBLWNBIFR-ZETCQYMHSA-N 1 3 196.254 -0.010 10 0 ABAEHO COC[C@H]([NH3+])[C@H]1CCN(C)C1 258010720 351857264 /nfs/dbraw/zinc/85/72/64/351857264.db2.gz FITVYXKMUAYBSH-YUMQZZPRSA-N 1 3 158.245 -0.088 10 0 ABAEHO COC[C@H](N)[C@H]1CC[N@H+](C)C1 258010720 351857265 /nfs/dbraw/zinc/85/72/65/351857265.db2.gz FITVYXKMUAYBSH-YUMQZZPRSA-N 1 3 158.245 -0.088 10 0 ABAEHO COC[C@H](N)[C@H]1CC[N@@H+](C)C1 258010720 351857268 /nfs/dbraw/zinc/85/72/68/351857268.db2.gz FITVYXKMUAYBSH-YUMQZZPRSA-N 1 3 158.245 -0.088 10 0 ABAEHO COC[C@H]([NH3+])[C@@H]1CCN(C)C1 258010718 351857312 /nfs/dbraw/zinc/85/73/12/351857312.db2.gz FITVYXKMUAYBSH-SFYZADRCSA-N 1 3 158.245 -0.088 10 0 ABAEHO COC[C@H](N)[C@@H]1CC[N@H+](C)C1 258010718 351857314 /nfs/dbraw/zinc/85/73/14/351857314.db2.gz FITVYXKMUAYBSH-SFYZADRCSA-N 1 3 158.245 -0.088 10 0 ABAEHO COC[C@H](N)[C@@H]1CC[N@@H+](C)C1 258010718 351857316 /nfs/dbraw/zinc/85/73/16/351857316.db2.gz FITVYXKMUAYBSH-SFYZADRCSA-N 1 3 158.245 -0.088 10 0 ABAEHO CO[C@]1(C[NH3+])CCCNC1 258490434 351862959 /nfs/dbraw/zinc/86/29/59/351862959.db2.gz KEBDLMWYDQWKJL-ZETCQYMHSA-N 1 3 144.218 -0.286 10 0 ABAEHO CO[C@@]1(C[NH3+])CCCNC1 258490433 351863024 /nfs/dbraw/zinc/86/30/24/351863024.db2.gz KEBDLMWYDQWKJL-SSDOTTSWSA-N 1 3 144.218 -0.286 10 0 ABAEHO C[C@H]([NH3+])CN(C)[C@@H]1CCN(C)C1 258792711 351867136 /nfs/dbraw/zinc/86/71/36/351867136.db2.gz QILQVVWTXSXEBN-DTWKUNHWSA-N 1 3 171.288 -0.031 10 0 ABAEHO CN1CCN(CC2CC([NH3+])C2)CC1 258848366 351867161 /nfs/dbraw/zinc/86/71/61/351867161.db2.gz XJNKFXIAZWRIHC-UHFFFAOYSA-N 1 3 183.299 -0.029 10 0 ABAEHO C[C@@H]([NH3+])CN(C)[C@H]1CCN(C)C1 258792710 351867231 /nfs/dbraw/zinc/86/72/31/351867231.db2.gz QILQVVWTXSXEBN-BDAKNGLRSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H]([NH3+])CN(C)[C@@H]1CCN(C)C1 258792715 351867313 /nfs/dbraw/zinc/86/73/13/351867313.db2.gz QILQVVWTXSXEBN-RKDXNWHRSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@H]([NH3+])CN(C)[C@H]1CCN(C)C1 258792713 351867333 /nfs/dbraw/zinc/86/73/33/351867333.db2.gz QILQVVWTXSXEBN-IUCAKERBSA-N 1 3 171.288 -0.031 10 0 ABAEHO CN1CC[C@H](N(C)CC2C[NH2+]C2)C1 258976113 351868086 /nfs/dbraw/zinc/86/80/86/351868086.db2.gz UNZHICMFSSUFGC-JTQLQIEISA-N 1 3 183.299 -0.158 10 0 ABAEHO CN1CC[C@@H](C(=[NH2+])NN)C1 259064125 351868900 /nfs/dbraw/zinc/86/89/00/351868900.db2.gz DUPDGZYPBVKVCH-RXMQYKEDSA-N 1 3 142.206 -0.621 10 0 ABAEHO CN1CC[C@H](C(=[NH2+])NN)C1 259064126 351869131 /nfs/dbraw/zinc/86/91/31/351869131.db2.gz DUPDGZYPBVKVCH-YFKPBYRVSA-N 1 3 142.206 -0.621 10 0 ABAEHO CN1CC[C@@H](N(C)CC2C[NH2+]C2)C1 258976114 351868983 /nfs/dbraw/zinc/86/89/83/351868983.db2.gz UNZHICMFSSUFGC-SNVBAGLBSA-N 1 3 183.299 -0.158 10 0 ABAEHO CC[N@@H+]1CC[C@@](CN)(N(C)C)C1 259218866 351871303 /nfs/dbraw/zinc/87/13/03/351871303.db2.gz GPPUGNWASCUZCL-VIFPVBQESA-N 1 3 171.288 -0.029 10 0 ABAEHO CC[N@H+]1CC[C@@](CN)(N(C)C)C1 259218866 351871304 /nfs/dbraw/zinc/87/13/04/351871304.db2.gz GPPUGNWASCUZCL-VIFPVBQESA-N 1 3 171.288 -0.029 10 0 ABAEHO CCN1CC[C@@](C[NH3+])(N(C)C)C1 259218866 351871306 /nfs/dbraw/zinc/87/13/06/351871306.db2.gz GPPUGNWASCUZCL-VIFPVBQESA-N 1 3 171.288 -0.029 10 0 ABAEHO CC[N@@H+]1CC[C@](CN)(N(C)C)C1 259218862 351871427 /nfs/dbraw/zinc/87/14/27/351871427.db2.gz GPPUGNWASCUZCL-SECBINFHSA-N 1 3 171.288 -0.029 10 0 ABAEHO CC[N@H+]1CC[C@](CN)(N(C)C)C1 259218862 351871429 /nfs/dbraw/zinc/87/14/29/351871429.db2.gz GPPUGNWASCUZCL-SECBINFHSA-N 1 3 171.288 -0.029 10 0 ABAEHO CCN1CC[C@](C[NH3+])(N(C)C)C1 259218862 351871431 /nfs/dbraw/zinc/87/14/31/351871431.db2.gz GPPUGNWASCUZCL-SECBINFHSA-N 1 3 171.288 -0.029 10 0 ABAEHO CC(C)[N@@H+]1CCN[C@H](CN)C1 259243486 351872152 /nfs/dbraw/zinc/87/21/52/351872152.db2.gz LUOYFCKBEJQBIZ-MRVPVSSYSA-N 1 3 157.261 -0.373 10 0 ABAEHO CC(C)[N@H+]1CCN[C@H](CN)C1 259243486 351872154 /nfs/dbraw/zinc/87/21/54/351872154.db2.gz LUOYFCKBEJQBIZ-MRVPVSSYSA-N 1 3 157.261 -0.373 10 0 ABAEHO CC(C)[N@@H+]1CCN[C@@H](CN)C1 259243492 351872197 /nfs/dbraw/zinc/87/21/97/351872197.db2.gz LUOYFCKBEJQBIZ-QMMMGPOBSA-N 1 3 157.261 -0.373 10 0 ABAEHO CC(C)[N@H+]1CCN[C@@H](CN)C1 259243492 351872200 /nfs/dbraw/zinc/87/22/00/351872200.db2.gz LUOYFCKBEJQBIZ-QMMMGPOBSA-N 1 3 157.261 -0.373 10 0 ABAEHO COC[C@]1(C[NH3+])CCCNC1 259657598 351877358 /nfs/dbraw/zinc/87/73/58/351877358.db2.gz HPJNSGBUKXCKBZ-QMMMGPOBSA-N 1 3 158.245 -0.039 10 0 ABAEHO COC[C@@]1(C[NH3+])CCCNC1 259657595 351877631 /nfs/dbraw/zinc/87/76/31/351877631.db2.gz HPJNSGBUKXCKBZ-MRVPVSSYSA-N 1 3 158.245 -0.039 10 0 ABAEHO FC(F)[C@@H]1CNCCN1C1C[NH2+]C1 306221233 351909168 /nfs/dbraw/zinc/90/91/68/351909168.db2.gz PJYGSHNCYIBXHX-ZETCQYMHSA-N 1 3 191.225 -0.503 10 0 ABAEHO FC(F)[C@H]1CNCCN1C1C[NH2+]C1 306221232 351909397 /nfs/dbraw/zinc/90/93/97/351909397.db2.gz PJYGSHNCYIBXHX-SSDOTTSWSA-N 1 3 191.225 -0.503 10 0 ABAEHO CN(C(=O)CN)[C@@]1(C)CC[NH2+]C1 306426546 351928449 /nfs/dbraw/zinc/92/84/49/351928449.db2.gz KJXIZFNCYMLXFD-QMMMGPOBSA-N 1 3 171.244 -0.845 10 0 ABAEHO C[C@@H]1CC[NH2+]C[C@@H]1NC(=O)C(C)(C)N 306692298 351956202 /nfs/dbraw/zinc/95/62/02/351956202.db2.gz PJTKUKHVGAOCPK-SFYZADRCSA-N 1 3 199.298 -0.162 10 0 ABAEHO C[C@@H]1CC[NH2+]C[C@H]1NC(=O)C(C)(C)N 306692296 351956294 /nfs/dbraw/zinc/95/62/94/351956294.db2.gz PJTKUKHVGAOCPK-HTQZYQBOSA-N 1 3 199.298 -0.162 10 0 ABAEHO CC(C)(N)C(=O)N[C@@H]1CCC[C@H]1C[NH3+] 307145877 351989988 /nfs/dbraw/zinc/98/99/88/351989988.db2.gz MTRQVKXDNALLGW-JGVFFNPUSA-N 1 3 199.298 -0.033 10 0 ABAEHO CC(C)(N)C(=O)N[C@@H]1CCC[C@@H]1C[NH3+] 307145875 351989997 /nfs/dbraw/zinc/98/99/97/351989997.db2.gz MTRQVKXDNALLGW-HTQZYQBOSA-N 1 3 199.298 -0.033 10 0 ABAEHO O[C@@]1(C2C[NH2+]C2)CCN2CC[C@H]1C2 307444951 352014081 /nfs/dbraw/zinc/01/40/81/352014081.db2.gz DYXUPIWOGHQHMW-WPRPVWTQSA-N 1 3 182.267 -0.338 10 0 ABAEHO N[C@@H]1C[C@H]1NC(=O)[C@H]1CC[C@@H]([NH3+])C1 307521063 352019417 /nfs/dbraw/zinc/01/94/17/352019417.db2.gz SNPJOSBNNINUQS-LXGUWJNJSA-N 1 3 183.255 -0.670 10 0 ABAEHO N[C@H]1C[C@@H]1NC(=O)[C@H]1CC[C@@H]([NH3+])C1 307521065 352019429 /nfs/dbraw/zinc/01/94/29/352019429.db2.gz SNPJOSBNNINUQS-YWIQKCBGSA-N 1 3 183.255 -0.670 10 0 ABAEHO N[C@@H]1C[C@@H]1NC(=O)[C@H]1CC[C@@H]([NH3+])C1 307521064 352019447 /nfs/dbraw/zinc/01/94/47/352019447.db2.gz SNPJOSBNNINUQS-OSMVPFSASA-N 1 3 183.255 -0.670 10 0 ABAEHO N[C@H]1C[C@H]1NC(=O)[C@H]1CC[C@@H]([NH3+])C1 307521062 352019460 /nfs/dbraw/zinc/01/94/60/352019460.db2.gz SNPJOSBNNINUQS-FKSUSPILSA-N 1 3 183.255 -0.670 10 0 ABAEHO C[C@@H]1CN(C(=O)CN)C[C@@]1(C)C[NH3+] 335397753 352096865 /nfs/dbraw/zinc/09/68/65/352096865.db2.gz XFFHHCHGJJGVRR-VXNVDRBHSA-N 1 3 185.271 -0.612 10 0 ABAEHO C[C@@H]1CN(C)C[C@@H]1NC1C[NH2+]C1 335525343 352101914 /nfs/dbraw/zinc/10/19/14/352101914.db2.gz JYPZITQTJNNJPY-APPZFPTMSA-N 1 3 169.272 -0.502 10 0 ABAEHO NCc1cn(C[C@H]2CCCC[NH2+]2)nn1 409425070 352160768 /nfs/dbraw/zinc/16/07/68/352160768.db2.gz JIROYDYWOPLBJJ-MRVPVSSYSA-N 1 3 195.270 -0.121 10 0 ABAEHO NCc1cn(C[C@@H]2CCC[NH2+]C2)nn1 409425107 352160822 /nfs/dbraw/zinc/16/08/22/352160822.db2.gz JZRVFPNQRHLPFB-MRVPVSSYSA-N 1 3 195.270 -0.264 10 0 ABAEHO NCc1cn(C[C@@H]2CCCC[NH2+]2)nn1 409425071 352160853 /nfs/dbraw/zinc/16/08/53/352160853.db2.gz JIROYDYWOPLBJJ-QMMMGPOBSA-N 1 3 195.270 -0.121 10 0 ABAEHO NCc1cn(C[C@H]2CCC[NH2+]C2)nn1 409425108 352160922 /nfs/dbraw/zinc/16/09/22/352160922.db2.gz JZRVFPNQRHLPFB-QMMMGPOBSA-N 1 3 195.270 -0.264 10 0 ABAEHO [NH3+]CC1(CNC[C@@H]2COCCN2)CC1 530247404 352188979 /nfs/dbraw/zinc/18/89/79/352188979.db2.gz RUEPGRYTNHBAHF-SECBINFHSA-N 1 3 199.298 -0.697 10 0 ABAEHO NCC1(C[NH2+]C[C@@H]2COCCN2)CC1 530247404 352188982 /nfs/dbraw/zinc/18/89/82/352188982.db2.gz RUEPGRYTNHBAHF-SECBINFHSA-N 1 3 199.298 -0.697 10 0 ABAEHO [NH3+]CC1(CNC[C@H]2COCCN2)CC1 530247405 352189023 /nfs/dbraw/zinc/18/90/23/352189023.db2.gz RUEPGRYTNHBAHF-VIFPVBQESA-N 1 3 199.298 -0.697 10 0 ABAEHO NCC1(C[NH2+]C[C@H]2COCCN2)CC1 530247405 352189024 /nfs/dbraw/zinc/18/90/24/352189024.db2.gz RUEPGRYTNHBAHF-VIFPVBQESA-N 1 3 199.298 -0.697 10 0 ABAEHO CN1CCN(C)CC(C[NH3+])C1 536952121 352190609 /nfs/dbraw/zinc/19/06/09/352190609.db2.gz BKGRSIWNSCLPOE-UHFFFAOYSA-N 1 3 157.261 -0.562 10 0 ABAEHO NCC1(C(=[NH2+])NO)CC1 575452080 352216925 /nfs/dbraw/zinc/21/69/25/352216925.db2.gz CSWGZMPFLNMHEL-UHFFFAOYSA-N 1 3 129.163 -0.319 10 0 ABAEHO O[C@@H]1C[NH2+]C[C@@H]1Nc1ccncc1 575454034 352222806 /nfs/dbraw/zinc/22/28/06/352222806.db2.gz HKIAVSYGKXNCEB-DTWKUNHWSA-N 1 3 179.223 -0.752 10 0 ABAEHO [NH3+]CC1(Nc2ccncc2)COC1 575454703 352225386 /nfs/dbraw/zinc/22/53/86/352225386.db2.gz ZZWSZQBQHKJHRS-UHFFFAOYSA-N 1 3 179.223 -0.357 10 0 ABAEHO Cn1cncc1NCC[NH3+] 575456436 352230337 /nfs/dbraw/zinc/23/03/37/352230337.db2.gz LBHUOWKTCAPRMD-UHFFFAOYSA-N 1 3 140.190 -0.209 10 0 ABAEHO [NH3+]C[C@@H]1CNCCOC1 575458641 352237801 /nfs/dbraw/zinc/23/78/01/352237801.db2.gz CFHZOTSWPPMECS-ZCFIWIBFSA-N 1 3 130.191 -0.819 10 0 ABAEHO [NH3+]C[C@H]1CNCCOC1 575458638 352237931 /nfs/dbraw/zinc/23/79/31/352237931.db2.gz CFHZOTSWPPMECS-LURJTMIESA-N 1 3 130.191 -0.819 10 0 ABAEHO CCN[C@]1(C[NH3+])COC[C@@H]1C 575480068 352303257 /nfs/dbraw/zinc/30/32/57/352303257.db2.gz GMKWWCBNQUMVFH-JGVFFNPUSA-N 1 3 158.245 -0.040 10 0 ABAEHO CNC[C@]12C[NH2+]C[C@H]1C2 575467750 352272514 /nfs/dbraw/zinc/27/25/14/352272514.db2.gz RHFVZGCOWUCTMZ-RNFRBKRXSA-N 1 3 126.203 -0.185 10 0 ABAEHO CNC[C@@]12C[NH2+]C[C@@H]1C2 575467748 352272730 /nfs/dbraw/zinc/27/27/30/352272730.db2.gz RHFVZGCOWUCTMZ-BQBZGAKWSA-N 1 3 126.203 -0.185 10 0 ABAEHO C[NH2+]CC12CC(CN1)C2 575489553 352353878 /nfs/dbraw/zinc/35/38/78/352353878.db2.gz GMYNYKQQIYZNFF-UHFFFAOYSA-N 1 3 126.203 -0.042 10 0 ABAEHO C[C@@H]1CC[C@H](NC2=[NH+]CCN2)CN1 575479778 352301561 /nfs/dbraw/zinc/30/15/61/352301561.db2.gz FWXZAFUIHQQBKE-SFYZADRCSA-N 1 3 182.271 -0.324 10 0 ABAEHO C[C@H]1CC[C@H](NC2=[NH+]CCN2)CN1 575479780 352301755 /nfs/dbraw/zinc/30/17/55/352301755.db2.gz FWXZAFUIHQQBKE-YUMQZZPRSA-N 1 3 182.271 -0.324 10 0 ABAEHO C[C@@H]1CC[C@@H](NC2=[NH+]CCN2)CN1 575479767 352301803 /nfs/dbraw/zinc/30/18/03/352301803.db2.gz FWXZAFUIHQQBKE-HTQZYQBOSA-N 1 3 182.271 -0.324 10 0 ABAEHO C[C@H]1CC[C@@H](NC2=[NH+]CCN2)CN1 575479777 352301816 /nfs/dbraw/zinc/30/18/16/352301816.db2.gz FWXZAFUIHQQBKE-JGVFFNPUSA-N 1 3 182.271 -0.324 10 0 ABAEHO CCN[C@@]1(C[NH3+])COC[C@H]1C 575480069 352303458 /nfs/dbraw/zinc/30/34/58/352303458.db2.gz GMKWWCBNQUMVFH-SFYZADRCSA-N 1 3 158.245 -0.040 10 0 ABAEHO CCN[C@]1(C[NH3+])COC[C@H]1C 575480067 352303598 /nfs/dbraw/zinc/30/35/98/352303598.db2.gz GMKWWCBNQUMVFH-HTQZYQBOSA-N 1 3 158.245 -0.040 10 0 ABAEHO CCN[C@@]1(C[NH3+])COC[C@@H]1C 575480070 352303673 /nfs/dbraw/zinc/30/36/73/352303673.db2.gz GMKWWCBNQUMVFH-YUMQZZPRSA-N 1 3 158.245 -0.040 10 0 ABAEHO [NH3+]C[C@@H]1CCC2(CNC2)O1 575480348 352304749 /nfs/dbraw/zinc/30/47/49/352304749.db2.gz IWOGOLWGJWJICL-LURJTMIESA-N 1 3 142.202 -0.534 10 0 ABAEHO [NH3+]C[C@H]1CCC2(CNC2)O1 575480357 352304813 /nfs/dbraw/zinc/30/48/13/352304813.db2.gz IWOGOLWGJWJICL-ZCFIWIBFSA-N 1 3 142.202 -0.534 10 0 ABAEHO CN1C[C@H](NC(N)=[NH2+])CC1(C)C 575480502 352305388 /nfs/dbraw/zinc/30/53/88/352305388.db2.gz YDXNDVPXKOFJIO-ZCFIWIBFSA-N 1 3 170.260 -0.048 10 0 ABAEHO CN1C[C@@H](NC(N)=[NH2+])CC1(C)C 575480499 352305539 /nfs/dbraw/zinc/30/55/39/352305539.db2.gz YDXNDVPXKOFJIO-LURJTMIESA-N 1 3 170.260 -0.048 10 0 ABAEHO CN1CCN(C[C@H]2C[C@H]([NH3+])C2)CC1 575486514 352337602 /nfs/dbraw/zinc/33/76/02/352337602.db2.gz XJNKFXIAZWRIHC-MGCOHNPYSA-N 1 3 183.299 -0.029 10 0 ABAEHO [NH3+]C1CC(N2CC3CC2(CO)C3)C1 575491068 352360359 /nfs/dbraw/zinc/36/03/59/352360359.db2.gz YYSSFNQYPHVMAU-UHFFFAOYSA-N 1 3 182.267 -0.067 10 0 ABAEHO O[C@@]1(CN2C[C@H]3C[C@H]3C2)CC[NH2+]C1 575492418 352367531 /nfs/dbraw/zinc/36/75/31/352367531.db2.gz GHZNFAMEIHHGCA-AEJSXWLSSA-N 1 3 182.267 -0.338 10 0 ABAEHO O[C@]1(CN2C[C@H]3C[C@H]3C2)CC[NH2+]C1 575492419 352367581 /nfs/dbraw/zinc/36/75/81/352367581.db2.gz GHZNFAMEIHHGCA-KXUCPTDWSA-N 1 3 182.267 -0.338 10 0 ABAEHO C1CCN(C2CN(C3C[NH2+]C3)C2)C1 575492804 352369832 /nfs/dbraw/zinc/36/98/32/352369832.db2.gz MAJOXBCYZJLGJS-UHFFFAOYSA-N 1 3 181.283 -0.262 10 0 ABAEHO CC1CN([C@]2(CN)CC[N@H+](C)C2)C1 575493482 352372841 /nfs/dbraw/zinc/37/28/41/352372841.db2.gz FMCLFXGKXINQPA-JTQLQIEISA-N 1 3 183.299 -0.029 10 0 ABAEHO CC1CN([C@]2(CN)CC[N@@H+](C)C2)C1 575493482 352372842 /nfs/dbraw/zinc/37/28/42/352372842.db2.gz FMCLFXGKXINQPA-JTQLQIEISA-N 1 3 183.299 -0.029 10 0 ABAEHO CC1CN([C@@]2(CN)CC[N@H+](C)C2)C1 575493484 352373027 /nfs/dbraw/zinc/37/30/27/352373027.db2.gz FMCLFXGKXINQPA-SNVBAGLBSA-N 1 3 183.299 -0.029 10 0 ABAEHO CC1CN([C@@]2(CN)CC[N@@H+](C)C2)C1 575493484 352373031 /nfs/dbraw/zinc/37/30/31/352373031.db2.gz FMCLFXGKXINQPA-SNVBAGLBSA-N 1 3 183.299 -0.029 10 0 ABAEHO CNCC1(C(=[NH2+])NO)CC1 575496030 352383859 /nfs/dbraw/zinc/38/38/59/352383859.db2.gz HPSZHNFPGNPQME-UHFFFAOYSA-N 1 3 143.190 -0.058 10 0 ABAEHO NCCC1([NH3+])CCOCC1 575497754 352390800 /nfs/dbraw/zinc/39/08/00/352390800.db2.gz KXACENQOIAZLRM-UHFFFAOYSA-N 1 3 144.218 -0.157 10 0 ABAEHO CN1CCN(C[C@H]2C[C@@H]([NH3+])C2)CC1 575498333 352394629 /nfs/dbraw/zinc/39/46/29/352394629.db2.gz XJNKFXIAZWRIHC-AOOOYVTPSA-N 1 3 183.299 -0.029 10 0 ABAEHO N=C(NO)C1(O)CC[NH2+]CC1 575498842 352397104 /nfs/dbraw/zinc/39/71/04/352397104.db2.gz HDUKOCQKVBEXRU-UHFFFAOYSA-N 1 3 159.189 -0.943 10 0 ABAEHO CN1CCC(O)(C(N)=[NH2+])CC1 575498838 352397113 /nfs/dbraw/zinc/39/71/13/352397113.db2.gz GXLRBWRDVSRNLH-UHFFFAOYSA-N 1 3 157.217 -0.621 10 0 ABAEHO CCN1CCC(O)(C(N)=[NH2+])CC1 575499025 352398139 /nfs/dbraw/zinc/39/81/39/352398139.db2.gz QHAQSOPWBBECAA-UHFFFAOYSA-N 1 3 171.244 -0.231 10 0 ABAEHO CC[NH+]1CCC(O)(C(=N)NO)CC1 575499033 352398421 /nfs/dbraw/zinc/39/84/21/352398421.db2.gz RSQXABBFEBPMOH-UHFFFAOYSA-N 1 3 187.243 -0.211 10 0 ABAEHO Nc1ccncc1[C@H](O)C1C[NH2+]C1 575500478 352407488 /nfs/dbraw/zinc/40/74/88/352407488.db2.gz FGNRFNPVSNVXTP-SECBINFHSA-N 1 3 179.223 -0.253 10 0 ABAEHO Nc1ccncc1[C@@H](O)C1C[NH2+]C1 575500484 352407594 /nfs/dbraw/zinc/40/75/94/352407594.db2.gz FGNRFNPVSNVXTP-VIFPVBQESA-N 1 3 179.223 -0.253 10 0 ABAEHO CN1CCC(N2CC(C[NH3+])C2)CC1 575506614 352436541 /nfs/dbraw/zinc/43/65/41/352436541.db2.gz MXPNIDXGJIWGEA-UHFFFAOYSA-N 1 3 183.299 -0.029 10 0 ABAEHO CC1CN(C[C@@H]2COC[C@@H]2[NH3+])C1 575506937 352438117 /nfs/dbraw/zinc/43/81/17/352438117.db2.gz PQLMNBYQANNCAP-BDAKNGLRSA-N 1 3 170.256 -0.088 10 0 ABAEHO CC1C[NH+](C[C@@H]2COC[C@@H]2N)C1 575506937 352438118 /nfs/dbraw/zinc/43/81/18/352438118.db2.gz PQLMNBYQANNCAP-BDAKNGLRSA-N 1 3 170.256 -0.088 10 0 ABAEHO CC1CN(C[C@H]2COC[C@H]2[NH3+])C1 575506941 352438168 /nfs/dbraw/zinc/43/81/68/352438168.db2.gz PQLMNBYQANNCAP-DTWKUNHWSA-N 1 3 170.256 -0.088 10 0 ABAEHO CC1C[NH+](C[C@H]2COC[C@H]2N)C1 575506941 352438171 /nfs/dbraw/zinc/43/81/71/352438171.db2.gz PQLMNBYQANNCAP-DTWKUNHWSA-N 1 3 170.256 -0.088 10 0 ABAEHO CC1CN(C[C@@H]2COC[C@H]2[NH3+])C1 575506952 352438307 /nfs/dbraw/zinc/43/83/07/352438307.db2.gz PQLMNBYQANNCAP-RKDXNWHRSA-N 1 3 170.256 -0.088 10 0 ABAEHO CC1C[NH+](C[C@@H]2COC[C@H]2N)C1 575506952 352438311 /nfs/dbraw/zinc/43/83/11/352438311.db2.gz PQLMNBYQANNCAP-RKDXNWHRSA-N 1 3 170.256 -0.088 10 0 ABAEHO CC1CN(C[C@H]2COC[C@@H]2[NH3+])C1 575506945 352438399 /nfs/dbraw/zinc/43/83/99/352438399.db2.gz PQLMNBYQANNCAP-IUCAKERBSA-N 1 3 170.256 -0.088 10 0 ABAEHO CC1C[NH+](C[C@H]2COC[C@@H]2N)C1 575506945 352438401 /nfs/dbraw/zinc/43/84/01/352438401.db2.gz PQLMNBYQANNCAP-IUCAKERBSA-N 1 3 170.256 -0.088 10 0 ABAEHO C[C@@H]([C@H](O)CN)[NH+]1CCCC1 575507991 352444504 /nfs/dbraw/zinc/44/45/04/352444504.db2.gz GSBNPEPIJYNDEU-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H]([C@@H](O)CN)[NH+]1CCCC1 575507998 352444680 /nfs/dbraw/zinc/44/46/80/352444680.db2.gz GSBNPEPIJYNDEU-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]([C@H](O)CN)[NH+]1CCCC1 575507990 352444695 /nfs/dbraw/zinc/44/46/95/352444695.db2.gz GSBNPEPIJYNDEU-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]([C@@H](O)CN)[NH+]1CCCC1 575507995 352444749 /nfs/dbraw/zinc/44/47/49/352444749.db2.gz GSBNPEPIJYNDEU-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO CN1CC[C@@]2(C[C@H]([NH3+])CO2)C1 575508874 352449725 /nfs/dbraw/zinc/44/97/25/352449725.db2.gz PWRMCORILDEWGH-JGVFFNPUSA-N 1 3 156.229 -0.192 10 0 ABAEHO CN1CC[C@@]2(C[C@@H]([NH3+])CO2)C1 575508871 352449929 /nfs/dbraw/zinc/44/99/29/352449929.db2.gz PWRMCORILDEWGH-HTQZYQBOSA-N 1 3 156.229 -0.192 10 0 ABAEHO CN1CC[C@]2(C[C@@H]([NH3+])CO2)C1 575508876 352450474 /nfs/dbraw/zinc/45/04/74/352450474.db2.gz PWRMCORILDEWGH-SFYZADRCSA-N 1 3 156.229 -0.192 10 0 ABAEHO CN1CC[C@]2(C[C@H]([NH3+])CO2)C1 575508878 352450544 /nfs/dbraw/zinc/45/05/44/352450544.db2.gz PWRMCORILDEWGH-YUMQZZPRSA-N 1 3 156.229 -0.192 10 0 ABAEHO C[C@H]1C[C@@H](NCCO)CC[NH2+]1 575513261 352477078 /nfs/dbraw/zinc/47/70/78/352477078.db2.gz IKGKEXZTEUPKER-YUMQZZPRSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[C@H]1C[C@@H]([NH2+]CCO)CCN1 575513261 352477080 /nfs/dbraw/zinc/47/70/80/352477080.db2.gz IKGKEXZTEUPKER-YUMQZZPRSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[C@@H]1C[C@H]([NH2+]CCO)CCN1 575513258 352477351 /nfs/dbraw/zinc/47/73/51/352477351.db2.gz IKGKEXZTEUPKER-HTQZYQBOSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[C@@H]1C[C@@H](NCCO)CC[NH2+]1 575513260 352477298 /nfs/dbraw/zinc/47/72/98/352477298.db2.gz IKGKEXZTEUPKER-SFYZADRCSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[C@@H]1C[C@@H]([NH2+]CCO)CCN1 575513260 352477301 /nfs/dbraw/zinc/47/73/01/352477301.db2.gz IKGKEXZTEUPKER-SFYZADRCSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[C@@H]1C[C@H](NCCO)CC[NH2+]1 575513258 352477347 /nfs/dbraw/zinc/47/73/47/352477347.db2.gz IKGKEXZTEUPKER-HTQZYQBOSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[C@H]1C[C@H](NCCO)CC[NH2+]1 575513259 352477511 /nfs/dbraw/zinc/47/75/11/352477511.db2.gz IKGKEXZTEUPKER-JGVFFNPUSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[C@H]1C[C@H]([NH2+]CCO)CCN1 575513259 352477512 /nfs/dbraw/zinc/47/75/12/352477512.db2.gz IKGKEXZTEUPKER-JGVFFNPUSA-N 1 3 158.245 -0.291 10 0 ABAEHO CN1CC[C@H](N2CC[C@@H]2C[NH3+])C1 575515214 352487210 /nfs/dbraw/zinc/48/72/10/352487210.db2.gz PKGWBPIJHKWLGD-BDAKNGLRSA-N 1 3 169.272 -0.277 10 0 ABAEHO CN1CC[C@@H](N2CC[C@@H]2C[NH3+])C1 575515222 352487310 /nfs/dbraw/zinc/48/73/10/352487310.db2.gz PKGWBPIJHKWLGD-RKDXNWHRSA-N 1 3 169.272 -0.277 10 0 ABAEHO CN1CC[C@@H](N2CC[C@H]2C[NH3+])C1 575515217 352487343 /nfs/dbraw/zinc/48/73/43/352487343.db2.gz PKGWBPIJHKWLGD-DTWKUNHWSA-N 1 3 169.272 -0.277 10 0 ABAEHO CN1CC[C@H](N2CC[C@H]2C[NH3+])C1 575515219 352487704 /nfs/dbraw/zinc/48/77/04/352487704.db2.gz PKGWBPIJHKWLGD-IUCAKERBSA-N 1 3 169.272 -0.277 10 0 ABAEHO C[N@@H+]1C[C@](O)(CN)CC1(C)C 575520710 352513374 /nfs/dbraw/zinc/51/33/74/352513374.db2.gz FPLHNAYZDDMANC-MRVPVSSYSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1C[C@](O)(CN)CC1(C)C 575520710 352513378 /nfs/dbraw/zinc/51/33/78/352513378.db2.gz FPLHNAYZDDMANC-MRVPVSSYSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@@H+]1C[C@@](O)(CN)CC1(C)C 575520711 352513743 /nfs/dbraw/zinc/51/37/43/352513743.db2.gz FPLHNAYZDDMANC-QMMMGPOBSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1C[C@@](O)(CN)CC1(C)C 575520711 352513746 /nfs/dbraw/zinc/51/37/46/352513746.db2.gz FPLHNAYZDDMANC-QMMMGPOBSA-N 1 3 158.245 -0.210 10 0 ABAEHO CN1C[C@]2(C[NH+]=C(N)N2)CC1(C)C 575521817 352519270 /nfs/dbraw/zinc/51/92/70/352519270.db2.gz MFODHVIGLTXDDO-SECBINFHSA-N 1 3 182.271 -0.033 10 0 ABAEHO CN1C[C@@]2(C[NH+]=C(N)N2)CC1(C)C 575521818 352519459 /nfs/dbraw/zinc/51/94/59/352519459.db2.gz MFODHVIGLTXDDO-VIFPVBQESA-N 1 3 182.271 -0.033 10 0 ABAEHO CN1CC[C@@H](C2=[NH+]CCN2)C1 575523112 352524613 /nfs/dbraw/zinc/52/46/13/352524613.db2.gz GWFLPSWREYBJQW-SSDOTTSWSA-N 1 3 153.229 -0.060 10 0 ABAEHO CN1CC[C@H](C2=[NH+]CCN2)C1 575523115 352524988 /nfs/dbraw/zinc/52/49/88/352524988.db2.gz GWFLPSWREYBJQW-ZETCQYMHSA-N 1 3 153.229 -0.060 10 0 ABAEHO CN1CC[C@@H](C(=[NH2+])NO)C1 575523300 352525554 /nfs/dbraw/zinc/52/55/54/352525554.db2.gz JCWIPJIXKAVDGV-RXMQYKEDSA-N 1 3 143.190 -0.106 10 0 ABAEHO C[C@H]1CN(CCO)C[C@H](C)C1[NH3+] 575525309 352534377 /nfs/dbraw/zinc/53/43/77/352534377.db2.gz IELGEXRREYGQST-YUMQZZPRSA-N 1 3 172.272 -0.106 10 0 ABAEHO C[C@@H]1CN(CCO)C[C@@H](C)C1[NH3+] 575525306 352534809 /nfs/dbraw/zinc/53/48/09/352534809.db2.gz IELGEXRREYGQST-HTQZYQBOSA-N 1 3 172.272 -0.106 10 0 ABAEHO C[C@H]1CN(CCO)C[C@@H](C)[C@@H]1[NH3+] 575525304 352534928 /nfs/dbraw/zinc/53/49/28/352534928.db2.gz IELGEXRREYGQST-BRPSZJMVSA-N 1 3 172.272 -0.106 10 0 ABAEHO C[N@H+]1C[C@@](N)(CN)CC1(C)C 575527282 352542737 /nfs/dbraw/zinc/54/27/37/352542737.db2.gz GSMCSSDCVDVGEM-QMMMGPOBSA-N 1 3 157.261 -0.243 10 0 ABAEHO C[N@@H+]1C[C@@](N)(CN)CC1(C)C 575527282 352542735 /nfs/dbraw/zinc/54/27/35/352542735.db2.gz GSMCSSDCVDVGEM-QMMMGPOBSA-N 1 3 157.261 -0.243 10 0 ABAEHO C[N@@H+]1C[C@](N)(CN)CC1(C)C 575527281 352543024 /nfs/dbraw/zinc/54/30/24/352543024.db2.gz GSMCSSDCVDVGEM-MRVPVSSYSA-N 1 3 157.261 -0.243 10 0 ABAEHO C[N@H+]1C[C@](N)(CN)CC1(C)C 575527281 352543028 /nfs/dbraw/zinc/54/30/28/352543028.db2.gz GSMCSSDCVDVGEM-MRVPVSSYSA-N 1 3 157.261 -0.243 10 0 ABAEHO C[N@H+]1C[C@@H](NC(N)N=O)CC1(C)C 575530510 352557057 /nfs/dbraw/zinc/55/70/57/352557057.db2.gz FHFBPJXVDQPLBK-LURJTMIESA-N 1 3 186.259 -0.028 10 0 ABAEHO C[N@H+]1C[C@H](NC(N)N=O)CC1(C)C 575530512 352557134 /nfs/dbraw/zinc/55/71/34/352557134.db2.gz FHFBPJXVDQPLBK-ZCFIWIBFSA-N 1 3 186.259 -0.028 10 0 ABAEHO NC[C@H](O)C[N@@H+]1CC[C@H]2C[C@H]21 575536972 352587660 /nfs/dbraw/zinc/58/76/60/352587660.db2.gz BPPDWRAYNKHCSF-BIIVOSGPSA-N 1 3 156.229 -0.600 10 0 ABAEHO CC1C[NH+](C[C@](C)(O)CN)C1 575533167 352569763 /nfs/dbraw/zinc/56/97/63/352569763.db2.gz FYJVRIHHBXENHB-MRVPVSSYSA-N 1 3 158.245 -0.352 10 0 ABAEHO CC1C[NH+](C[C@@](C)(O)CN)C1 575533168 352569771 /nfs/dbraw/zinc/56/97/71/352569771.db2.gz FYJVRIHHBXENHB-QMMMGPOBSA-N 1 3 158.245 -0.352 10 0 ABAEHO Cn1cncc1N1CC[C@H]([NH3+])C1 575533554 352571855 /nfs/dbraw/zinc/57/18/55/352571855.db2.gz IAOJPKFVRJEHMN-ZETCQYMHSA-N 1 3 166.228 -0.043 10 0 ABAEHO Cn1cncc1N1CC[C@@H]([NH3+])C1 575533553 352571877 /nfs/dbraw/zinc/57/18/77/352571877.db2.gz IAOJPKFVRJEHMN-SSDOTTSWSA-N 1 3 166.228 -0.043 10 0 ABAEHO C1C[NH+](C[C@H]2CNCCOC2)C1 575536498 352584439 /nfs/dbraw/zinc/58/44/39/352584439.db2.gz IVVBSSDDZVTSHN-SECBINFHSA-N 1 3 170.256 -0.072 10 0 ABAEHO C1C[NH+](C[C@@H]2CNCCOC2)C1 575536499 352585314 /nfs/dbraw/zinc/58/53/14/352585314.db2.gz IVVBSSDDZVTSHN-VIFPVBQESA-N 1 3 170.256 -0.072 10 0 ABAEHO NC[C@@H](O)C[N@@H+]1CC[C@H]2C[C@H]21 575536979 352587431 /nfs/dbraw/zinc/58/74/31/352587431.db2.gz BPPDWRAYNKHCSF-XLPZGREQSA-N 1 3 156.229 -0.600 10 0 ABAEHO NC[C@@H](O)C[N@H+]1CC[C@H]2C[C@H]21 575536979 352587435 /nfs/dbraw/zinc/58/74/35/352587435.db2.gz BPPDWRAYNKHCSF-XLPZGREQSA-N 1 3 156.229 -0.600 10 0 ABAEHO [NH3+]C[C@@H](O)CN1CC[C@H]2C[C@H]21 575536979 352587437 /nfs/dbraw/zinc/58/74/37/352587437.db2.gz BPPDWRAYNKHCSF-XLPZGREQSA-N 1 3 156.229 -0.600 10 0 ABAEHO NC[C@H](O)C[N@H+]1CC[C@H]2C[C@H]21 575536972 352587663 /nfs/dbraw/zinc/58/76/63/352587663.db2.gz BPPDWRAYNKHCSF-BIIVOSGPSA-N 1 3 156.229 -0.600 10 0 ABAEHO [NH3+]C[C@H](O)CN1CC[C@H]2C[C@H]21 575536972 352587666 /nfs/dbraw/zinc/58/76/66/352587666.db2.gz BPPDWRAYNKHCSF-BIIVOSGPSA-N 1 3 156.229 -0.600 10 0 ABAEHO NC[C@@H](O)C[N@@H+]1CC[C@@H]2C[C@@H]21 575536977 352587685 /nfs/dbraw/zinc/58/76/85/352587685.db2.gz BPPDWRAYNKHCSF-PRJMDXOYSA-N 1 3 156.229 -0.600 10 0 ABAEHO NC[C@@H](O)C[N@H+]1CC[C@@H]2C[C@@H]21 575536977 352587687 /nfs/dbraw/zinc/58/76/87/352587687.db2.gz BPPDWRAYNKHCSF-PRJMDXOYSA-N 1 3 156.229 -0.600 10 0 ABAEHO [NH3+]C[C@@H](O)CN1CC[C@@H]2C[C@@H]21 575536977 352587688 /nfs/dbraw/zinc/58/76/88/352587688.db2.gz BPPDWRAYNKHCSF-PRJMDXOYSA-N 1 3 156.229 -0.600 10 0 ABAEHO NC[C@H](O)C[N@@H+]1CC[C@@H]2C[C@@H]21 575536974 352587716 /nfs/dbraw/zinc/58/77/16/352587716.db2.gz BPPDWRAYNKHCSF-CSMHCCOUSA-N 1 3 156.229 -0.600 10 0 ABAEHO NC[C@H](O)C[N@H+]1CC[C@@H]2C[C@@H]21 575536974 352587718 /nfs/dbraw/zinc/58/77/18/352587718.db2.gz BPPDWRAYNKHCSF-CSMHCCOUSA-N 1 3 156.229 -0.600 10 0 ABAEHO [NH3+]C[C@H](O)CN1CC[C@@H]2C[C@@H]21 575536974 352587720 /nfs/dbraw/zinc/58/77/20/352587720.db2.gz BPPDWRAYNKHCSF-CSMHCCOUSA-N 1 3 156.229 -0.600 10 0 ABAEHO [NH3+]C[C@@H]1CCN([C@H]2CC[C@@H]2O)C1 575537567 352590789 /nfs/dbraw/zinc/59/07/89/352590789.db2.gz JIMDJBVLERYEBM-CIUDSAMLSA-N 1 3 170.256 -0.210 10 0 ABAEHO NC[C@@H]1CC[N@@H+]([C@H]2CC[C@@H]2O)C1 575537567 352590790 /nfs/dbraw/zinc/59/07/90/352590790.db2.gz JIMDJBVLERYEBM-CIUDSAMLSA-N 1 3 170.256 -0.210 10 0 ABAEHO NC[C@@H]1CC[N@H+]([C@H]2CC[C@@H]2O)C1 575537567 352590791 /nfs/dbraw/zinc/59/07/91/352590791.db2.gz JIMDJBVLERYEBM-CIUDSAMLSA-N 1 3 170.256 -0.210 10 0 ABAEHO [NH3+]C[C@@H]1CCN([C@@H]2CC[C@H]2O)C1 575537568 352590825 /nfs/dbraw/zinc/59/08/25/352590825.db2.gz JIMDJBVLERYEBM-DJLDLDEBSA-N 1 3 170.256 -0.210 10 0 ABAEHO NC[C@@H]1CC[N@@H+]([C@@H]2CC[C@H]2O)C1 575537568 352590827 /nfs/dbraw/zinc/59/08/27/352590827.db2.gz JIMDJBVLERYEBM-DJLDLDEBSA-N 1 3 170.256 -0.210 10 0 ABAEHO NC[C@@H]1CC[N@H+]([C@@H]2CC[C@H]2O)C1 575537568 352590829 /nfs/dbraw/zinc/59/08/29/352590829.db2.gz JIMDJBVLERYEBM-DJLDLDEBSA-N 1 3 170.256 -0.210 10 0 ABAEHO [NH3+]C[C@@H]1CCN([C@H]2CC[C@H]2O)C1 575537569 352590971 /nfs/dbraw/zinc/59/09/71/352590971.db2.gz JIMDJBVLERYEBM-XHNCKOQMSA-N 1 3 170.256 -0.210 10 0 ABAEHO NC[C@@H]1CC[N@@H+]([C@H]2CC[C@H]2O)C1 575537569 352590974 /nfs/dbraw/zinc/59/09/74/352590974.db2.gz JIMDJBVLERYEBM-XHNCKOQMSA-N 1 3 170.256 -0.210 10 0 ABAEHO [NH3+]C[C@@H]1CCN([C@@H]2CC[C@@H]2O)C1 575537571 352591206 /nfs/dbraw/zinc/59/12/06/352591206.db2.gz JIMDJBVLERYEBM-YIZRAAEISA-N 1 3 170.256 -0.210 10 0 ABAEHO NC[C@@H]1CC[N@@H+]([C@@H]2CC[C@@H]2O)C1 575537571 352591209 /nfs/dbraw/zinc/59/12/09/352591209.db2.gz JIMDJBVLERYEBM-YIZRAAEISA-N 1 3 170.256 -0.210 10 0 ABAEHO NC[C@@H]1CC[N@H+]([C@@H]2CC[C@@H]2O)C1 575537571 352591212 /nfs/dbraw/zinc/59/12/12/352591212.db2.gz JIMDJBVLERYEBM-YIZRAAEISA-N 1 3 170.256 -0.210 10 0 ABAEHO C[C@@H]1C[C@@H]1[C@@H](N)C[NH3+] 575538459 352594787 /nfs/dbraw/zinc/59/47/87/352594787.db2.gz MTHDVBPXCIXBDL-SRQIZXRXSA-N 1 3 114.192 -0.072 10 0 ABAEHO C[C@@H]1C[C@@H]1[C@H](N)C[NH3+] 575538457 352594881 /nfs/dbraw/zinc/59/48/81/352594881.db2.gz MTHDVBPXCIXBDL-NGJCXOISSA-N 1 3 114.192 -0.072 10 0 ABAEHO C[C@@H]1C[C@H]1[C@H](N)C[NH3+] 575538455 352594925 /nfs/dbraw/zinc/59/49/25/352594925.db2.gz MTHDVBPXCIXBDL-HSUXUTPPSA-N 1 3 114.192 -0.072 10 0 ABAEHO C[C@H]1CN(C)CCN(C2C[NH2+]C2)C1 575538474 352594970 /nfs/dbraw/zinc/59/49/70/352594970.db2.gz MVOFYCPXKKUIEL-VIFPVBQESA-N 1 3 183.299 -0.158 10 0 ABAEHO C[C@@H]1C[C@H]1[C@@H](N)C[NH3+] 575538458 352594984 /nfs/dbraw/zinc/59/49/84/352594984.db2.gz MTHDVBPXCIXBDL-PBXRRBTRSA-N 1 3 114.192 -0.072 10 0 ABAEHO C[C@@H]1CN(C)CCN(C2C[NH2+]C2)C1 575538472 352595004 /nfs/dbraw/zinc/59/50/04/352595004.db2.gz MVOFYCPXKKUIEL-SECBINFHSA-N 1 3 183.299 -0.158 10 0 ABAEHO O[C@@H]1CC[C@@H]1N1C[C@H]2C[NH2+]C[C@@H]2C1 575539167 352598234 /nfs/dbraw/zinc/59/82/34/352598234.db2.gz WQVCNBHMBPQGMK-DOLQZWNJSA-N 1 3 182.267 -0.339 10 0 ABAEHO O[C@H]1CC[C@H]1N1C[C@@H]2C[NH2+]C[C@@H]2C1 575539174 352598292 /nfs/dbraw/zinc/59/82/92/352598292.db2.gz WQVCNBHMBPQGMK-RGOKHQFPSA-N 1 3 182.267 -0.339 10 0 ABAEHO O[C@H]1CC[C@H]1[N@@H+]1CCCNCC1 575539230 352598319 /nfs/dbraw/zinc/59/83/19/352598319.db2.gz XEYYRMIXTZPMOA-BDAKNGLRSA-N 1 3 170.256 -0.195 10 0 ABAEHO O[C@H]1CC[C@H]1[N@H+]1CCCNCC1 575539230 352598321 /nfs/dbraw/zinc/59/83/21/352598321.db2.gz XEYYRMIXTZPMOA-BDAKNGLRSA-N 1 3 170.256 -0.195 10 0 ABAEHO O[C@@H]1CC[C@@H]1N1C[C@@H]2C[NH2+]C[C@@H]2C1 575539173 352598380 /nfs/dbraw/zinc/59/83/80/352598380.db2.gz WQVCNBHMBPQGMK-QCLAVDOMSA-N 1 3 182.267 -0.339 10 0 ABAEHO O[C@@H]1CC[C@H]1N1C[C@@H]2C[NH2+]C[C@@H]2C1 575539175 352598420 /nfs/dbraw/zinc/59/84/20/352598420.db2.gz WQVCNBHMBPQGMK-UTINFBMNSA-N 1 3 182.267 -0.339 10 0 ABAEHO O[C@H]1CC[C@@H]1N1C[C@@H]2C[NH2+]C[C@@H]2C1 575539169 352598469 /nfs/dbraw/zinc/59/84/69/352598469.db2.gz WQVCNBHMBPQGMK-JXUBOQSCSA-N 1 3 182.267 -0.339 10 0 ABAEHO O[C@@H]1CC[C@H]1[N@@H+]1CCCNCC1 575539234 352598519 /nfs/dbraw/zinc/59/85/19/352598519.db2.gz XEYYRMIXTZPMOA-RKDXNWHRSA-N 1 3 170.256 -0.195 10 0 ABAEHO O[C@@H]1CC[C@H]1[N@H+]1CCCNCC1 575539234 352598522 /nfs/dbraw/zinc/59/85/22/352598522.db2.gz XEYYRMIXTZPMOA-RKDXNWHRSA-N 1 3 170.256 -0.195 10 0 ABAEHO O[C@@H]1CC[C@@H]1[N@@H+]1CCCNCC1 575539232 352598551 /nfs/dbraw/zinc/59/85/51/352598551.db2.gz XEYYRMIXTZPMOA-DTWKUNHWSA-N 1 3 170.256 -0.195 10 0 ABAEHO O[C@@H]1CC[C@@H]1[N@H+]1CCCNCC1 575539232 352598554 /nfs/dbraw/zinc/59/85/54/352598554.db2.gz XEYYRMIXTZPMOA-DTWKUNHWSA-N 1 3 170.256 -0.195 10 0 ABAEHO O[C@@H]1CC[C@@H]1N1C[C@@H]2C[NH2+]C[C@H]2C1 575539166 352598638 /nfs/dbraw/zinc/59/86/38/352598638.db2.gz WQVCNBHMBPQGMK-AATLWQCWSA-N 1 3 182.267 -0.339 10 0 ABAEHO O[C@H]1CC[C@@H]1[N@@H+]1CCCNCC1 575539233 352598724 /nfs/dbraw/zinc/59/87/24/352598724.db2.gz XEYYRMIXTZPMOA-IUCAKERBSA-N 1 3 170.256 -0.195 10 0 ABAEHO O[C@H]1CC[C@@H]1[N@H+]1CCCNCC1 575539233 352598725 /nfs/dbraw/zinc/59/87/25/352598725.db2.gz XEYYRMIXTZPMOA-IUCAKERBSA-N 1 3 170.256 -0.195 10 0 ABAEHO O[C@@H]1C[NH2+]C[C@H]1Nc1ccncc1 575540927 352605603 /nfs/dbraw/zinc/60/56/03/352605603.db2.gz HKIAVSYGKXNCEB-RKDXNWHRSA-N 1 3 179.223 -0.752 10 0 ABAEHO O[C@H]1C[NH2+]C[C@H]1Nc1ccncc1 575540923 352605636 /nfs/dbraw/zinc/60/56/36/352605636.db2.gz HKIAVSYGKXNCEB-BDAKNGLRSA-N 1 3 179.223 -0.752 10 0 ABAEHO O[C@H]1C[NH2+]C[C@@H]1Nc1ccncc1 575540925 352605932 /nfs/dbraw/zinc/60/59/32/352605932.db2.gz HKIAVSYGKXNCEB-IUCAKERBSA-N 1 3 179.223 -0.752 10 0 ABAEHO C[C@H]1C[N@H+](C[C@H](O)CN)[C@@H]1C 575542974 352612618 /nfs/dbraw/zinc/61/26/18/352612618.db2.gz MJAHGLAHZRGFIP-XLPZGREQSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@H]1C[N@@H+](C[C@H](O)CN)[C@@H]1C 575542974 352612620 /nfs/dbraw/zinc/61/26/20/352612620.db2.gz MJAHGLAHZRGFIP-XLPZGREQSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[N@H+](C[C@H](O)CN)[C@@H]1C 575542968 352612760 /nfs/dbraw/zinc/61/27/60/352612760.db2.gz MJAHGLAHZRGFIP-BWZBUEFSSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[N@@H+](C[C@H](O)CN)[C@@H]1C 575542968 352612762 /nfs/dbraw/zinc/61/27/62/352612762.db2.gz MJAHGLAHZRGFIP-BWZBUEFSSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[N@H+](C[C@@H](O)CN)[C@@H]1C 575542972 352612774 /nfs/dbraw/zinc/61/27/74/352612774.db2.gz MJAHGLAHZRGFIP-PRJMDXOYSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[N@@H+](C[C@@H](O)CN)[C@@H]1C 575542972 352612777 /nfs/dbraw/zinc/61/27/77/352612777.db2.gz MJAHGLAHZRGFIP-PRJMDXOYSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@H]1C[N@H+](C[C@@H](O)CN)[C@H]1C 575542970 352612870 /nfs/dbraw/zinc/61/28/70/352612870.db2.gz MJAHGLAHZRGFIP-FXQIFTODSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@H]1C[N@@H+](C[C@@H](O)CN)[C@H]1C 575542970 352612871 /nfs/dbraw/zinc/61/28/71/352612871.db2.gz MJAHGLAHZRGFIP-FXQIFTODSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@H]1[C@H](C)C[N@@H+]1C[C@H](O)CN 575542971 352612911 /nfs/dbraw/zinc/61/29/11/352612911.db2.gz MJAHGLAHZRGFIP-GJMOJQLCSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@H]1[C@H](C)C[N@H+]1C[C@H](O)CN 575542971 352612914 /nfs/dbraw/zinc/61/29/14/352612914.db2.gz MJAHGLAHZRGFIP-GJMOJQLCSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@H]1C[N@H+](C[C@@H](O)CN)[C@@H]1C 575542973 352612939 /nfs/dbraw/zinc/61/29/39/352612939.db2.gz MJAHGLAHZRGFIP-RNJXMRFFSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@H]1C[N@@H+](C[C@@H](O)CN)[C@@H]1C 575542973 352612941 /nfs/dbraw/zinc/61/29/41/352612941.db2.gz MJAHGLAHZRGFIP-RNJXMRFFSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@H]1[C@H](C)C[N@@H+]1C[C@@H](O)CN 575542969 352612988 /nfs/dbraw/zinc/61/29/88/352612988.db2.gz MJAHGLAHZRGFIP-CSMHCCOUSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@H]1[C@H](C)C[N@H+]1C[C@@H](O)CN 575542969 352612991 /nfs/dbraw/zinc/61/29/91/352612991.db2.gz MJAHGLAHZRGFIP-CSMHCCOUSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@H]1C[N@H+](C[C@H](O)CN)[C@H]1C 575542967 352613022 /nfs/dbraw/zinc/61/30/22/352613022.db2.gz MJAHGLAHZRGFIP-BIIVOSGPSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@H]1C[N@@H+](C[C@H](O)CN)[C@H]1C 575542967 352613023 /nfs/dbraw/zinc/61/30/23/352613023.db2.gz MJAHGLAHZRGFIP-BIIVOSGPSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@]1(O)CC[N@H+](CC2CNC2)C1 575550868 352639414 /nfs/dbraw/zinc/63/94/14/352639414.db2.gz VLYSKYKUNZJHIA-VIFPVBQESA-N 1 3 170.256 -0.338 10 0 ABAEHO C[C@]1(O)CC[N@@H+](CC2CNC2)C1 575550868 352639417 /nfs/dbraw/zinc/63/94/17/352639417.db2.gz VLYSKYKUNZJHIA-VIFPVBQESA-N 1 3 170.256 -0.338 10 0 ABAEHO C[C@@]1(O)CC[N@H+](CC2CNC2)C1 575550867 352639600 /nfs/dbraw/zinc/63/96/00/352639600.db2.gz VLYSKYKUNZJHIA-SECBINFHSA-N 1 3 170.256 -0.338 10 0 ABAEHO C[C@@]1(O)CC[N@@H+](CC2CNC2)C1 575550867 352639602 /nfs/dbraw/zinc/63/96/02/352639602.db2.gz VLYSKYKUNZJHIA-SECBINFHSA-N 1 3 170.256 -0.338 10 0 ABAEHO CN1C[C@H]2C[N@H+](C[C@@H]3CO3)C[C@H]2C1 575551991 352643601 /nfs/dbraw/zinc/64/36/01/352643601.db2.gz LAFJSBQDQQVJNS-KXUCPTDWSA-N 1 3 182.267 -0.121 10 0 ABAEHO CN1C[C@H]2C[N@@H+](C[C@@H]3CO3)C[C@H]2C1 575551991 352643603 /nfs/dbraw/zinc/64/36/03/352643603.db2.gz LAFJSBQDQQVJNS-KXUCPTDWSA-N 1 3 182.267 -0.121 10 0 ABAEHO CN1C[C@@H]2C[NH+](C[C@H]3CO3)C[C@H]2C1 575551989 352643653 /nfs/dbraw/zinc/64/36/53/352643653.db2.gz LAFJSBQDQQVJNS-BBBLOLIVSA-N 1 3 182.267 -0.121 10 0 ABAEHO CN1C[C@@H]2C[NH+](C[C@@H]3CO3)C[C@H]2C1 575551993 352643746 /nfs/dbraw/zinc/64/37/46/352643746.db2.gz LAFJSBQDQQVJNS-OPRDCNLKSA-N 1 3 182.267 -0.121 10 0 ABAEHO CN1C[C@H]2C[NH+](C[C@@H]3CO3)C[C@@H]2C1 575551992 352643772 /nfs/dbraw/zinc/64/37/72/352643772.db2.gz LAFJSBQDQQVJNS-LPEHRKFASA-N 1 3 182.267 -0.121 10 0 ABAEHO CN1C[C@H]2C[N@H+](C[C@H]3CO3)C[C@H]2C1 575551987 352643892 /nfs/dbraw/zinc/64/38/92/352643892.db2.gz LAFJSBQDQQVJNS-AEJSXWLSSA-N 1 3 182.267 -0.121 10 0 ABAEHO CN1C[C@H]2C[N@@H+](C[C@H]3CO3)C[C@H]2C1 575551987 352643896 /nfs/dbraw/zinc/64/38/96/352643896.db2.gz LAFJSBQDQQVJNS-AEJSXWLSSA-N 1 3 182.267 -0.121 10 0 ABAEHO CN1C[C@H]2C[NH+](C[C@H]3CO3)C[C@@H]2C1 575551990 352643902 /nfs/dbraw/zinc/64/39/02/352643902.db2.gz LAFJSBQDQQVJNS-GUBZILKMSA-N 1 3 182.267 -0.121 10 0 ABAEHO C[C@H]1C[C@@H](O)CN1CC1C[NH2+]C1 575556046 352658381 /nfs/dbraw/zinc/65/83/81/352658381.db2.gz GCRBYNNVKKSMPH-IONNQARKSA-N 1 3 170.256 -0.339 10 0 ABAEHO C[C@H]1C[C@@H](O)C[N@@H+]1CC1CNC1 575556046 352658383 /nfs/dbraw/zinc/65/83/83/352658383.db2.gz GCRBYNNVKKSMPH-IONNQARKSA-N 1 3 170.256 -0.339 10 0 ABAEHO C[C@H]1C[C@@H](O)C[N@H+]1CC1CNC1 575556046 352658385 /nfs/dbraw/zinc/65/83/85/352658385.db2.gz GCRBYNNVKKSMPH-IONNQARKSA-N 1 3 170.256 -0.339 10 0 ABAEHO C[C@@H]1C[C@H](O)CN1CC1C[NH2+]C1 575556043 352658576 /nfs/dbraw/zinc/65/85/76/352658576.db2.gz GCRBYNNVKKSMPH-APPZFPTMSA-N 1 3 170.256 -0.339 10 0 ABAEHO C[C@@H]1C[C@H](O)C[N@@H+]1CC1CNC1 575556043 352658577 /nfs/dbraw/zinc/65/85/77/352658577.db2.gz GCRBYNNVKKSMPH-APPZFPTMSA-N 1 3 170.256 -0.339 10 0 ABAEHO C[C@@H]1C[C@H](O)C[N@H+]1CC1CNC1 575556043 352658580 /nfs/dbraw/zinc/65/85/80/352658580.db2.gz GCRBYNNVKKSMPH-APPZFPTMSA-N 1 3 170.256 -0.339 10 0 ABAEHO C[C@H]1C[C@H](O)CN1CC1C[NH2+]C1 575556045 352658608 /nfs/dbraw/zinc/65/86/08/352658608.db2.gz GCRBYNNVKKSMPH-CBAPKCEASA-N 1 3 170.256 -0.339 10 0 ABAEHO C[C@H]1C[C@H](O)C[N@@H+]1CC1CNC1 575556045 352658610 /nfs/dbraw/zinc/65/86/10/352658610.db2.gz GCRBYNNVKKSMPH-CBAPKCEASA-N 1 3 170.256 -0.339 10 0 ABAEHO C[C@H]1C[C@H](O)C[N@H+]1CC1CNC1 575556045 352658612 /nfs/dbraw/zinc/65/86/12/352658612.db2.gz GCRBYNNVKKSMPH-CBAPKCEASA-N 1 3 170.256 -0.339 10 0 ABAEHO C[C@@H]1C[C@@H](O)CN1CC1C[NH2+]C1 575556047 352658658 /nfs/dbraw/zinc/65/86/58/352658658.db2.gz GCRBYNNVKKSMPH-VXNVDRBHSA-N 1 3 170.256 -0.339 10 0 ABAEHO C[C@@H]1C[C@@H](O)C[N@@H+]1CC1CNC1 575556047 352658661 /nfs/dbraw/zinc/65/86/61/352658661.db2.gz GCRBYNNVKKSMPH-VXNVDRBHSA-N 1 3 170.256 -0.339 10 0 ABAEHO C[C@@H]1C[C@@H](O)C[N@H+]1CC1CNC1 575556047 352658663 /nfs/dbraw/zinc/65/86/63/352658663.db2.gz GCRBYNNVKKSMPH-VXNVDRBHSA-N 1 3 170.256 -0.339 10 0 ABAEHO C[C@H]1C[N@H+](CC2CNC2)C[C@@H]1O 575557893 352665608 /nfs/dbraw/zinc/66/56/08/352665608.db2.gz PDPMNBCATBBTPD-CBAPKCEASA-N 1 3 170.256 -0.482 10 0 ABAEHO C[C@H]1C[N@@H+](CC2CNC2)C[C@@H]1O 575557893 352665611 /nfs/dbraw/zinc/66/56/11/352665611.db2.gz PDPMNBCATBBTPD-CBAPKCEASA-N 1 3 170.256 -0.482 10 0 ABAEHO C[C@H]1C[N@H+](CC2CNC2)C[C@H]1O 575557894 352665760 /nfs/dbraw/zinc/66/57/60/352665760.db2.gz PDPMNBCATBBTPD-IONNQARKSA-N 1 3 170.256 -0.482 10 0 ABAEHO C[C@H]1C[N@@H+](CC2CNC2)C[C@H]1O 575557894 352665763 /nfs/dbraw/zinc/66/57/63/352665763.db2.gz PDPMNBCATBBTPD-IONNQARKSA-N 1 3 170.256 -0.482 10 0 ABAEHO C[C@@H]1C[N@H+](CC2CNC2)C[C@H]1O 575557895 352665797 /nfs/dbraw/zinc/66/57/97/352665797.db2.gz PDPMNBCATBBTPD-VXNVDRBHSA-N 1 3 170.256 -0.482 10 0 ABAEHO C[C@@H]1C[N@@H+](CC2CNC2)C[C@H]1O 575557895 352665799 /nfs/dbraw/zinc/66/57/99/352665799.db2.gz PDPMNBCATBBTPD-VXNVDRBHSA-N 1 3 170.256 -0.482 10 0 ABAEHO C[C@@H]1C[N@H+](CC2CNC2)C[C@@H]1O 575557892 352665912 /nfs/dbraw/zinc/66/59/12/352665912.db2.gz PDPMNBCATBBTPD-APPZFPTMSA-N 1 3 170.256 -0.482 10 0 ABAEHO C[C@@H]1C[N@@H+](CC2CNC2)C[C@@H]1O 575557892 352665914 /nfs/dbraw/zinc/66/59/14/352665914.db2.gz PDPMNBCATBBTPD-APPZFPTMSA-N 1 3 170.256 -0.482 10 0 ABAEHO C[C@@H]1C[C@@H](O)C[N@H+](CC2CNC2)C1 575558166 352666992 /nfs/dbraw/zinc/66/69/92/352666992.db2.gz REJBHUGHRNRWHQ-PSASIEDQSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@@H]1C[C@@H](O)C[N@@H+](CC2CNC2)C1 575558166 352666994 /nfs/dbraw/zinc/66/69/94/352666994.db2.gz REJBHUGHRNRWHQ-PSASIEDQSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@@H]1C[C@H](O)C[N@H+](CC2CNC2)C1 575558181 352667791 /nfs/dbraw/zinc/66/77/91/352667791.db2.gz REJBHUGHRNRWHQ-SCZZXKLOSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@@H]1C[C@H](O)C[N@@H+](CC2CNC2)C1 575558181 352667793 /nfs/dbraw/zinc/66/77/93/352667793.db2.gz REJBHUGHRNRWHQ-SCZZXKLOSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@H]1C[C@@H](O)C[N@H+](CC2CNC2)C1 575558184 352667938 /nfs/dbraw/zinc/66/79/38/352667938.db2.gz REJBHUGHRNRWHQ-WCBMZHEXSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@H]1C[C@@H](O)C[N@@H+](CC2CNC2)C1 575558184 352667941 /nfs/dbraw/zinc/66/79/41/352667941.db2.gz REJBHUGHRNRWHQ-WCBMZHEXSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@H]1C[C@H](O)C[N@H+](CC2CNC2)C1 575558199 352667979 /nfs/dbraw/zinc/66/79/79/352667979.db2.gz REJBHUGHRNRWHQ-WPRPVWTQSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@H]1C[C@H](O)C[N@@H+](CC2CNC2)C1 575558199 352667980 /nfs/dbraw/zinc/66/79/80/352667980.db2.gz REJBHUGHRNRWHQ-WPRPVWTQSA-N 1 3 184.283 -0.092 10 0 ABAEHO CC1(C)C[C@]1(C[NH3+])C1(O)CNC1 575565206 352699994 /nfs/dbraw/zinc/69/99/94/352699994.db2.gz HDGOEBZEYMZLJM-MRVPVSSYSA-N 1 3 170.256 -0.304 10 0 ABAEHO CC1(C)C[C@@]1(C[NH3+])C1(O)CNC1 575565207 352700226 /nfs/dbraw/zinc/70/02/26/352700226.db2.gz HDGOEBZEYMZLJM-QMMMGPOBSA-N 1 3 170.256 -0.304 10 0 ABAEHO CNC[C@H](C)NC1=[NH+]CCN1 575565440 352701367 /nfs/dbraw/zinc/70/13/67/352701367.db2.gz KDKSJVHLAAURMP-LURJTMIESA-N 1 3 156.233 -0.857 10 0 ABAEHO CNC[C@@H](C)NC1=[NH+]CCN1 575565445 352701458 /nfs/dbraw/zinc/70/14/58/352701458.db2.gz KDKSJVHLAAURMP-ZCFIWIBFSA-N 1 3 156.233 -0.857 10 0 ABAEHO O[C@@H]1C[NH2+]C[C@H]1CN1CCCC1 575569727 352721683 /nfs/dbraw/zinc/72/16/83/352721683.db2.gz IRLJTERTGGONOJ-DTWKUNHWSA-N 1 3 170.256 -0.338 10 0 ABAEHO O[C@@H]1C[NH2+]C[C@@H]1CN1CCCC1 575569736 352721738 /nfs/dbraw/zinc/72/17/38/352721738.db2.gz IRLJTERTGGONOJ-RKDXNWHRSA-N 1 3 170.256 -0.338 10 0 ABAEHO O[C@H]1C[NH2+]C[C@@H]1CN1CCCC1 575569723 352721961 /nfs/dbraw/zinc/72/19/61/352721961.db2.gz IRLJTERTGGONOJ-BDAKNGLRSA-N 1 3 170.256 -0.338 10 0 ABAEHO O[C@H]1C[NH2+]C[C@H]1CN1CCCC1 575569733 352721983 /nfs/dbraw/zinc/72/19/83/352721983.db2.gz IRLJTERTGGONOJ-IUCAKERBSA-N 1 3 170.256 -0.338 10 0 ABAEHO [NH3+][C@@H]1CCO[C@@H]1CNC1CC1 575580070 352774935 /nfs/dbraw/zinc/77/49/35/352774935.db2.gz SZKWSRWAAIYZIV-HTQZYQBOSA-N 1 3 156.229 -0.145 10 0 ABAEHO N[C@@H]1CCO[C@@H]1C[NH2+]C1CC1 575580070 352774939 /nfs/dbraw/zinc/77/49/39/352774939.db2.gz SZKWSRWAAIYZIV-HTQZYQBOSA-N 1 3 156.229 -0.145 10 0 ABAEHO C[NH2+]C[C@@H]1OCC[C@@H]1N 575580130 352775773 /nfs/dbraw/zinc/77/57/73/352775773.db2.gz VIOJOIOASLGDMC-WDSKDSINSA-N 1 3 130.191 -0.678 10 0 ABAEHO CNC[C@@H]1OCC[C@@H]1[NH3+] 575580130 352775775 /nfs/dbraw/zinc/77/57/75/352775775.db2.gz VIOJOIOASLGDMC-WDSKDSINSA-N 1 3 130.191 -0.678 10 0 ABAEHO C[NH2+]C[C@H]1OCC[C@@H]1N 575581667 352783284 /nfs/dbraw/zinc/78/32/84/352783284.db2.gz VIOJOIOASLGDMC-NTSWFWBYSA-N 1 3 130.191 -0.678 10 0 ABAEHO CNC[C@H]1OCC[C@@H]1[NH3+] 575581667 352783285 /nfs/dbraw/zinc/78/32/85/352783285.db2.gz VIOJOIOASLGDMC-NTSWFWBYSA-N 1 3 130.191 -0.678 10 0 ABAEHO C[NH2+]C[C@H]1OCC[C@H]1N 575581668 352783272 /nfs/dbraw/zinc/78/32/72/352783272.db2.gz VIOJOIOASLGDMC-PHDIDXHHSA-N 1 3 130.191 -0.678 10 0 ABAEHO CNC[C@H]1OCC[C@H]1[NH3+] 575581668 352783274 /nfs/dbraw/zinc/78/32/74/352783274.db2.gz VIOJOIOASLGDMC-PHDIDXHHSA-N 1 3 130.191 -0.678 10 0 ABAEHO [NH3+][C@@H]1CCO[C@H]1CNC1CC1 575581591 352783632 /nfs/dbraw/zinc/78/36/32/352783632.db2.gz SZKWSRWAAIYZIV-SFYZADRCSA-N 1 3 156.229 -0.145 10 0 ABAEHO [NH3+][C@H]1CCO[C@@H]1CNC1CC1 575581590 352783429 /nfs/dbraw/zinc/78/34/29/352783429.db2.gz SZKWSRWAAIYZIV-JGVFFNPUSA-N 1 3 156.229 -0.145 10 0 ABAEHO N[C@H]1CCO[C@@H]1C[NH2+]C1CC1 575581590 352783432 /nfs/dbraw/zinc/78/34/32/352783432.db2.gz SZKWSRWAAIYZIV-JGVFFNPUSA-N 1 3 156.229 -0.145 10 0 ABAEHO C[NH2+]C[C@@H]1OCC[C@H]1N 575581669 352783479 /nfs/dbraw/zinc/78/34/79/352783479.db2.gz VIOJOIOASLGDMC-RITPCOANSA-N 1 3 130.191 -0.678 10 0 ABAEHO CNC[C@@H]1OCC[C@H]1[NH3+] 575581669 352783482 /nfs/dbraw/zinc/78/34/82/352783482.db2.gz VIOJOIOASLGDMC-RITPCOANSA-N 1 3 130.191 -0.678 10 0 ABAEHO N[C@@H]1CCO[C@H]1C[NH2+]C1CC1 575581591 352783635 /nfs/dbraw/zinc/78/36/35/352783635.db2.gz SZKWSRWAAIYZIV-SFYZADRCSA-N 1 3 156.229 -0.145 10 0 ABAEHO [NH3+][C@H]1CCO[C@H]1CNC1CC1 575581592 352783752 /nfs/dbraw/zinc/78/37/52/352783752.db2.gz SZKWSRWAAIYZIV-YUMQZZPRSA-N 1 3 156.229 -0.145 10 0 ABAEHO N[C@H]1CCO[C@H]1C[NH2+]C1CC1 575581592 352783756 /nfs/dbraw/zinc/78/37/56/352783756.db2.gz SZKWSRWAAIYZIV-YUMQZZPRSA-N 1 3 156.229 -0.145 10 0 ABAEHO C1CN([C@H]2CCN(C3C[NH2+]C3)C2)C1 575585491 352802561 /nfs/dbraw/zinc/80/25/61/352802561.db2.gz FTZIPROZYMTETR-VIFPVBQESA-N 1 3 181.283 -0.262 10 0 ABAEHO C1CN([C@@H]2CCN(C3C[NH2+]C3)C2)C1 575585490 352802598 /nfs/dbraw/zinc/80/25/98/352802598.db2.gz FTZIPROZYMTETR-SECBINFHSA-N 1 3 181.283 -0.262 10 0 ABAEHO O[C@]1(CN2CC[C@@H]3C[C@@H]32)CC[NH2+]C1 575585818 352804465 /nfs/dbraw/zinc/80/44/65/352804465.db2.gz XSNWPNRYFBTSJG-KXUCPTDWSA-N 1 3 182.267 -0.195 10 0 ABAEHO O[C@]1(CN2CC[C@H]3C[C@H]32)CC[NH2+]C1 575585817 352804472 /nfs/dbraw/zinc/80/44/72/352804472.db2.gz XSNWPNRYFBTSJG-IVZWLZJFSA-N 1 3 182.267 -0.195 10 0 ABAEHO [NH3+]C1CC(N[C@H]2CCOC[C@@H]2O)C1 575587053 352810476 /nfs/dbraw/zinc/81/04/76/352810476.db2.gz AMZBBSRZVJEVFU-PEBLOWIWSA-N 1 3 186.255 -0.785 10 0 ABAEHO [NH3+]C1CC(N[C@@H]2CCOC[C@@H]2O)C1 575587056 352810606 /nfs/dbraw/zinc/81/06/06/352810606.db2.gz AMZBBSRZVJEVFU-YNTFGVKOSA-N 1 3 186.255 -0.785 10 0 ABAEHO [NH3+]C1CC(N[C@@H]2CCOC[C@H]2O)C1 575587050 352810654 /nfs/dbraw/zinc/81/06/54/352810654.db2.gz AMZBBSRZVJEVFU-GEPGNKONSA-N 1 3 186.255 -0.785 10 0 ABAEHO [NH3+]C1CC(N[C@H]2CCOC[C@H]2O)C1 575587041 352810678 /nfs/dbraw/zinc/81/06/78/352810678.db2.gz AMZBBSRZVJEVFU-ABIFROTESA-N 1 3 186.255 -0.785 10 0 ABAEHO C[C@@H]1CCN1C[C@](C)(O)C[NH3+] 575590746 352828892 /nfs/dbraw/zinc/82/88/92/352828892.db2.gz LTJJOHCYKUFKFF-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H]1CC[N@@H+]1C[C@](C)(O)CN 575590746 352828896 /nfs/dbraw/zinc/82/88/96/352828896.db2.gz LTJJOHCYKUFKFF-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H]1CC[N@H+]1C[C@](C)(O)CN 575590746 352828899 /nfs/dbraw/zinc/82/88/99/352828899.db2.gz LTJJOHCYKUFKFF-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]1CCN1C[C@@](C)(O)C[NH3+] 575590749 352829046 /nfs/dbraw/zinc/82/90/46/352829046.db2.gz LTJJOHCYKUFKFF-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]1CC[N@@H+]1C[C@@](C)(O)CN 575590749 352829050 /nfs/dbraw/zinc/82/90/50/352829050.db2.gz LTJJOHCYKUFKFF-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]1CC[N@H+]1C[C@@](C)(O)CN 575590749 352829052 /nfs/dbraw/zinc/82/90/52/352829052.db2.gz LTJJOHCYKUFKFF-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]1CCN1C[C@](C)(O)C[NH3+] 575590747 352829104 /nfs/dbraw/zinc/82/91/04/352829104.db2.gz LTJJOHCYKUFKFF-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]1CC[N@@H+]1C[C@](C)(O)CN 575590747 352829108 /nfs/dbraw/zinc/82/91/08/352829108.db2.gz LTJJOHCYKUFKFF-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]1CC[N@H+]1C[C@](C)(O)CN 575590747 352829109 /nfs/dbraw/zinc/82/91/09/352829109.db2.gz LTJJOHCYKUFKFF-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H]1CCN1C[C@@](C)(O)C[NH3+] 575590748 352829120 /nfs/dbraw/zinc/82/91/20/352829120.db2.gz LTJJOHCYKUFKFF-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H]1CC[N@@H+]1C[C@@](C)(O)CN 575590748 352829124 /nfs/dbraw/zinc/82/91/24/352829124.db2.gz LTJJOHCYKUFKFF-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H]1CC[N@H+]1C[C@@](C)(O)CN 575590748 352829129 /nfs/dbraw/zinc/82/91/29/352829129.db2.gz LTJJOHCYKUFKFF-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC1(C)CCN1C[C@@H](O)C[NH3+] 575591330 352832091 /nfs/dbraw/zinc/83/20/91/352832091.db2.gz XNEAVJWLZVNUKN-ZETCQYMHSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC1(C)CC[N@@H+]1C[C@@H](O)CN 575591330 352832092 /nfs/dbraw/zinc/83/20/92/352832092.db2.gz XNEAVJWLZVNUKN-ZETCQYMHSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC1(C)CC[N@H+]1C[C@@H](O)CN 575591330 352832098 /nfs/dbraw/zinc/83/20/98/352832098.db2.gz XNEAVJWLZVNUKN-ZETCQYMHSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC1(C)CCN1C[C@H](O)C[NH3+] 575591329 352832254 /nfs/dbraw/zinc/83/22/54/352832254.db2.gz XNEAVJWLZVNUKN-SSDOTTSWSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC1(C)CC[N@@H+]1C[C@H](O)CN 575591329 352832256 /nfs/dbraw/zinc/83/22/56/352832256.db2.gz XNEAVJWLZVNUKN-SSDOTTSWSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC1(C)CC[N@H+]1C[C@H](O)CN 575591329 352832260 /nfs/dbraw/zinc/83/22/60/352832260.db2.gz XNEAVJWLZVNUKN-SSDOTTSWSA-N 1 3 158.245 -0.210 10 0 ABAEHO [NH3+]C[C@H]1CCN([C@@H]2CC[C@H]2O)C1 575593577 352844328 /nfs/dbraw/zinc/84/43/28/352844328.db2.gz JIMDJBVLERYEBM-IWSPIJDZSA-N 1 3 170.256 -0.210 10 0 ABAEHO NC[C@H]1CC[N@@H+]([C@@H]2CC[C@H]2O)C1 575593577 352844331 /nfs/dbraw/zinc/84/43/31/352844331.db2.gz JIMDJBVLERYEBM-IWSPIJDZSA-N 1 3 170.256 -0.210 10 0 ABAEHO NC[C@H]1CC[N@H+]([C@@H]2CC[C@H]2O)C1 575593577 352844333 /nfs/dbraw/zinc/84/43/33/352844333.db2.gz JIMDJBVLERYEBM-IWSPIJDZSA-N 1 3 170.256 -0.210 10 0 ABAEHO O[C@@H]1CC[C@H]1N1C[C@@H]2C[NH2+]C[C@H]2C1 575594140 352848154 /nfs/dbraw/zinc/84/81/54/352848154.db2.gz WQVCNBHMBPQGMK-AXTSPUMRSA-N 1 3 182.267 -0.339 10 0 ABAEHO O[C@@H]1CC[C@H]1N1C[C@H]2C[NH2+]C[C@@H]2C1 575594141 352848211 /nfs/dbraw/zinc/84/82/11/352848211.db2.gz WQVCNBHMBPQGMK-ZYUZMQFOSA-N 1 3 182.267 -0.339 10 0 ABAEHO C[C@H]1CN(C)C[C@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643538923 353000732 /nfs/dbraw/zinc/00/07/32/353000732.db2.gz QQHHNULXCODQLH-FBDQPXRJSA-N 1 3 195.310 -0.256 10 0 ABAEHO C[C@H]1CN(C)C[C@@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643538924 353000997 /nfs/dbraw/zinc/00/09/97/353000997.db2.gz QQHHNULXCODQLH-QUARPLMYSA-N 1 3 195.310 -0.256 10 0 ABAEHO C[C@H]1CNC[C@@H](C)N1C(=O)[C@@H](C)[NH3+] 306239982 371746877 /nfs/dbraw/zinc/74/68/77/371746877.db2.gz REVVBUJHTSPWMK-GJMOJQLCSA-N 1 3 185.271 -0.458 10 0 ABAEHO C[NH2+]C1CCN(C(=O)[C@H](C)N)CC1 306240115 371746973 /nfs/dbraw/zinc/74/69/73/371746973.db2.gz HFYYRSCGNTUZFF-ZETCQYMHSA-N 1 3 185.271 -0.456 10 0 ABAEHO CNC(=[NH2+])N1C[C@H]2[C@H](N(C)C)[C@H]2C1 306621368 371763079 /nfs/dbraw/zinc/76/30/79/371763079.db2.gz VTNCUWJNEMUXGG-JIGDXULJSA-N 1 3 182.271 -0.368 10 0 ABAEHO CC(C)[N@H+](C)C[C@H](O)CN 22212554 375291185 /nfs/dbraw/zinc/29/11/85/375291185.db2.gz BPTKCGZGFQBBJZ-SSDOTTSWSA-N 1 3 146.234 -0.354 10 0 ABAEHO CC(C)[N@@H+](C)C[C@H](O)CN 22212554 375291190 /nfs/dbraw/zinc/29/11/90/375291190.db2.gz BPTKCGZGFQBBJZ-SSDOTTSWSA-N 1 3 146.234 -0.354 10 0 ABAEHO CC(C)N(C)C[C@H](O)C[NH3+] 22212554 375291195 /nfs/dbraw/zinc/29/11/95/375291195.db2.gz BPTKCGZGFQBBJZ-SSDOTTSWSA-N 1 3 146.234 -0.354 10 0 ABAEHO CC(C)[N@H+](C)C[C@@H](O)CN 22212551 375291750 /nfs/dbraw/zinc/29/17/50/375291750.db2.gz BPTKCGZGFQBBJZ-ZETCQYMHSA-N 1 3 146.234 -0.354 10 0 ABAEHO CC(C)[N@@H+](C)C[C@@H](O)CN 22212551 375291754 /nfs/dbraw/zinc/29/17/54/375291754.db2.gz BPTKCGZGFQBBJZ-ZETCQYMHSA-N 1 3 146.234 -0.354 10 0 ABAEHO CC(C)N(C)C[C@@H](O)C[NH3+] 22212551 375291760 /nfs/dbraw/zinc/29/17/60/375291760.db2.gz BPTKCGZGFQBBJZ-ZETCQYMHSA-N 1 3 146.234 -0.354 10 0 ABAEHO C[C@H]([NH3+])CC(=O)N1CC[C@@H](N(C)C)C1 62972431 375313749 /nfs/dbraw/zinc/31/37/49/375313749.db2.gz RQEHEZVVKWEFMC-DTWKUNHWSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@H](C[NH3+])C(=O)N1CC[C@@H](N(C)C)C1 62967611 375313882 /nfs/dbraw/zinc/31/38/82/375313882.db2.gz DBFGHKORHMSZEF-RKDXNWHRSA-N 1 3 199.298 -0.256 10 0 ABAEHO C[C@H](C[NH3+])C(=O)N1CC[C@H](N(C)C)C1 62967609 375314002 /nfs/dbraw/zinc/31/40/02/375314002.db2.gz DBFGHKORHMSZEF-BDAKNGLRSA-N 1 3 199.298 -0.256 10 0 ABAEHO CC[C@H](N)C(=O)N1CC[C@@H]([NH+](C)C)C1 62972419 375314064 /nfs/dbraw/zinc/31/40/64/375314064.db2.gz GIVYDYCCGCVWGD-BDAKNGLRSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@@H](C[NH3+])C(=O)N1CC[C@H](N(C)C)C1 62967608 375314243 /nfs/dbraw/zinc/31/42/43/375314243.db2.gz DBFGHKORHMSZEF-IUCAKERBSA-N 1 3 199.298 -0.256 10 0 ABAEHO C[C@@H]([NH3+])CC(=O)N1CC[C@H](N(C)C)C1 62972430 375314333 /nfs/dbraw/zinc/31/43/33/375314333.db2.gz RQEHEZVVKWEFMC-BDAKNGLRSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@H]([NH3+])CC(=O)N1CC[C@H](N(C)C)C1 62972429 375314452 /nfs/dbraw/zinc/31/44/52/375314452.db2.gz RQEHEZVVKWEFMC-IUCAKERBSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@@H]([NH3+])CC(=O)N1CC[C@@H](N(C)C)C1 62972432 375314462 /nfs/dbraw/zinc/31/44/62/375314462.db2.gz RQEHEZVVKWEFMC-RKDXNWHRSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@@H](C[NH3+])C(=O)N1CC[C@@H](N(C)C)C1 62967610 375314480 /nfs/dbraw/zinc/31/44/80/375314480.db2.gz DBFGHKORHMSZEF-DTWKUNHWSA-N 1 3 199.298 -0.256 10 0 ABAEHO CC[C@H](N)C(=O)N1CC[C@H]([NH+](C)C)C1 62972417 375314561 /nfs/dbraw/zinc/31/45/61/375314561.db2.gz GIVYDYCCGCVWGD-IUCAKERBSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@@H](O)CN1CC[C@@H]2C[NH2+]C[C@@H]2C1 306152920 375439828 /nfs/dbraw/zinc/43/98/28/375439828.db2.gz GWMLENKOBJHBCK-OPRDCNLKSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@@H](O)CN1CC[C@H]2C[NH2+]C[C@@H]2C1 306152919 375439870 /nfs/dbraw/zinc/43/98/70/375439870.db2.gz GWMLENKOBJHBCK-KXUCPTDWSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@@H](O)CN1CC[C@H]2C[NH2+]C[C@H]2C1 306152921 375440043 /nfs/dbraw/zinc/44/00/43/375440043.db2.gz GWMLENKOBJHBCK-UTLUCORTSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@@H](O)CN1CC[C@@H]2C[NH2+]C[C@H]2C1 306152918 375440127 /nfs/dbraw/zinc/44/01/27/375440127.db2.gz GWMLENKOBJHBCK-BBBLOLIVSA-N 1 3 184.283 -0.092 10 0 ABAEHO NC1(C(=O)N[C@H]2C[C@@H]2[NH3+])CCCC1 306314404 375444064 /nfs/dbraw/zinc/44/40/64/375444064.db2.gz PSKDOQFSDGIDNX-BQBZGAKWSA-N 1 3 183.255 -0.526 10 0 ABAEHO NC1(C(=O)N[C@@H]2C[C@H]2[NH3+])CCCC1 306314406 375444089 /nfs/dbraw/zinc/44/40/89/375444089.db2.gz PSKDOQFSDGIDNX-RNFRBKRXSA-N 1 3 183.255 -0.526 10 0 ABAEHO NC1(C(=O)N[C@H]2C[C@H]2[NH3+])CCCC1 306314407 375444213 /nfs/dbraw/zinc/44/42/13/375444213.db2.gz PSKDOQFSDGIDNX-RQJHMYQMSA-N 1 3 183.255 -0.526 10 0 ABAEHO NC1(C(=O)N[C@@H]2C[C@@H]2[NH3+])CCCC1 306314405 375444307 /nfs/dbraw/zinc/44/43/07/375444307.db2.gz PSKDOQFSDGIDNX-NKWVEPMBSA-N 1 3 183.255 -0.526 10 0 ABAEHO CN(C(=O)CN)[C@]1(C)CC[NH2+]C1 306426545 375446200 /nfs/dbraw/zinc/44/62/00/375446200.db2.gz KJXIZFNCYMLXFD-MRVPVSSYSA-N 1 3 171.244 -0.845 10 0 ABAEHO C[C@@H]1CN(C2CC([NH3+])C2)C[C@H]1O 306883285 375461352 /nfs/dbraw/zinc/46/13/52/375461352.db2.gz OWJRAEOJZBNDOQ-MDVIFZSFSA-N 1 3 170.256 -0.211 10 0 ABAEHO C[C@@H]1[NH2+]CCC[C@H]1NC(=O)C(C)(C)N 307338035 375468115 /nfs/dbraw/zinc/46/81/15/375468115.db2.gz UKYTVSZVVIORCQ-JGVFFNPUSA-N 1 3 199.298 -0.020 10 0 ABAEHO CC[NH2+]C[C@H]1OCC[C@@H]1N 575449698 375547792 /nfs/dbraw/zinc/54/77/92/375547792.db2.gz MPAAWDQCNYHBME-NKWVEPMBSA-N 1 3 144.218 -0.288 10 0 ABAEHO CCNC[C@H]1OCC[C@@H]1[NH3+] 575449698 375547800 /nfs/dbraw/zinc/54/78/00/375547800.db2.gz MPAAWDQCNYHBME-NKWVEPMBSA-N 1 3 144.218 -0.288 10 0 ABAEHO CC[NH2+]C[C@H]1OCC[C@H]1N 575449699 375547809 /nfs/dbraw/zinc/54/78/09/375547809.db2.gz MPAAWDQCNYHBME-RNFRBKRXSA-N 1 3 144.218 -0.288 10 0 ABAEHO CCNC[C@H]1OCC[C@H]1[NH3+] 575449699 375547814 /nfs/dbraw/zinc/54/78/14/375547814.db2.gz MPAAWDQCNYHBME-RNFRBKRXSA-N 1 3 144.218 -0.288 10 0 ABAEHO CC[NH2+]C[C@@H]1OCC[C@@H]1N 575449697 375547854 /nfs/dbraw/zinc/54/78/54/375547854.db2.gz MPAAWDQCNYHBME-BQBZGAKWSA-N 1 3 144.218 -0.288 10 0 ABAEHO CCNC[C@@H]1OCC[C@@H]1[NH3+] 575449697 375547861 /nfs/dbraw/zinc/54/78/61/375547861.db2.gz MPAAWDQCNYHBME-BQBZGAKWSA-N 1 3 144.218 -0.288 10 0 ABAEHO CC[NH2+]C[C@@H]1OCC[C@H]1N 575449700 375547934 /nfs/dbraw/zinc/54/79/34/375547934.db2.gz MPAAWDQCNYHBME-RQJHMYQMSA-N 1 3 144.218 -0.288 10 0 ABAEHO CCNC[C@@H]1OCC[C@H]1[NH3+] 575449700 375547943 /nfs/dbraw/zinc/54/79/43/375547943.db2.gz MPAAWDQCNYHBME-RQJHMYQMSA-N 1 3 144.218 -0.288 10 0 ABAEHO CCN(CC)CC(=O)N(C)CC[NH3+] 647088693 375621494 /nfs/dbraw/zinc/62/14/94/375621494.db2.gz UMGQKVIMHGSSNP-UHFFFAOYSA-N 1 3 187.287 -0.255 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)NC(=O)[C@H](N)C1CCC1 647067459 375612987 /nfs/dbraw/zinc/61/29/87/375612987.db2.gz PANKOUTUHDLCBQ-LKEWCRSYSA-N 1 3 199.298 -0.034 10 0 ABAEHO CC(C)[C@H](N)C(=O)N[C@H](C)[C@H](C)[NH3+] 647066693 375612360 /nfs/dbraw/zinc/61/23/60/375612360.db2.gz YEAKIZRCUBSXNM-RNJXMRFFSA-N 1 3 187.287 -0.178 10 0 ABAEHO C[C@H](N)C(=O)N[C@@H](C)[C@@H](C)[NH3+] 647066624 375612403 /nfs/dbraw/zinc/61/24/03/375612403.db2.gz 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159.233 -0.815 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)NC(=O)CNC1CC1 647066558 375612819 /nfs/dbraw/zinc/61/28/19/375612819.db2.gz DNOYKLLGIBPDIH-BQBZGAKWSA-N 1 3 185.271 -0.410 10 0 ABAEHO C[C@H](N)C(=O)N[C@H](C)[C@@H](C)[NH3+] 647066623 375612847 /nfs/dbraw/zinc/61/28/47/375612847.db2.gz NJQVYRNOSGIJCB-NGJCXOISSA-N 1 3 159.233 -0.815 10 0 ABAEHO C[C@H](NC(=O)CNC1CC1)[C@@H](C)[NH3+] 647066561 375612883 /nfs/dbraw/zinc/61/28/83/375612883.db2.gz DNOYKLLGIBPDIH-RQJHMYQMSA-N 1 3 185.271 -0.410 10 0 ABAEHO C[C@@H]([NH3+])[C@@H](C)NC(=O)CNC1CC1 647066560 375612974 /nfs/dbraw/zinc/61/29/74/375612974.db2.gz DNOYKLLGIBPDIH-RNFRBKRXSA-N 1 3 185.271 -0.410 10 0 ABAEHO CC(C)[C@H](N)C(=O)N[C@@H](C)[C@@H](C)[NH3+] 647066690 375613023 /nfs/dbraw/zinc/61/30/23/375613023.db2.gz YEAKIZRCUBSXNM-CSMHCCOUSA-N 1 3 187.287 -0.178 10 0 ABAEHO C[C@@H]([NH3+])[C@@H](C)NC(=O)C(C)(C)N 647068697 375613609 /nfs/dbraw/zinc/61/36/09/375613609.db2.gz KEUQVNYRLAJAPL-PHDIDXHHSA-N 1 3 173.260 -0.424 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)NC(=O)[C@@H]1NCC1(C)C 647068649 375613705 /nfs/dbraw/zinc/61/37/05/375613705.db2.gz BZOSMTYYEZSBAU-FXQIFTODSA-N 1 3 199.298 -0.164 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)NC(=O)C(C)(C)N 647068699 375613717 /nfs/dbraw/zinc/61/37/17/375613717.db2.gz KEUQVNYRLAJAPL-WDSKDSINSA-N 1 3 173.260 -0.424 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)NC(=O)C(C)(C)N 647068696 375613750 /nfs/dbraw/zinc/61/37/50/375613750.db2.gz KEUQVNYRLAJAPL-NTSWFWBYSA-N 1 3 173.260 -0.424 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)NC(=O)[C@H]1NCC1(C)C 647068648 375613755 /nfs/dbraw/zinc/61/37/55/375613755.db2.gz BZOSMTYYEZSBAU-BIIVOSGPSA-N 1 3 199.298 -0.164 10 0 ABAEHO CNCC(=O)N[C@H](C)[C@H](C)[NH3+] 647068720 375613767 /nfs/dbraw/zinc/61/37/67/375613767.db2.gz LVEOXYPHTLQPIX-NTSWFWBYSA-N 1 3 159.233 -0.942 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)NC(=O)[C@@H]1NCC1(C)C 647068650 375613781 /nfs/dbraw/zinc/61/37/81/375613781.db2.gz BZOSMTYYEZSBAU-RNJXMRFFSA-N 1 3 199.298 -0.164 10 0 ABAEHO CNCC(=O)N[C@H](C)[C@@H](C)[NH3+] 647068721 375613854 /nfs/dbraw/zinc/61/38/54/375613854.db2.gz LVEOXYPHTLQPIX-PHDIDXHHSA-N 1 3 159.233 -0.942 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)NC(=O)[C@@H](N)C1CCC1 647067461 375613886 /nfs/dbraw/zinc/61/38/86/375613886.db2.gz PANKOUTUHDLCBQ-ZKWXMUAHSA-N 1 3 199.298 -0.034 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)NC(=O)[C@@H](N)C1CCC1 647067460 375613891 /nfs/dbraw/zinc/61/38/91/375613891.db2.gz PANKOUTUHDLCBQ-OOZYFLPDSA-N 1 3 199.298 -0.034 10 0 ABAEHO C[C@H](NC(=O)C(C)(C)N)[C@@H](C)[NH3+] 647068698 375613896 /nfs/dbraw/zinc/61/38/96/375613896.db2.gz KEUQVNYRLAJAPL-RITPCOANSA-N 1 3 173.260 -0.424 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)NC(=O)[C@H]1NCC1(C)C 647068651 375613960 /nfs/dbraw/zinc/61/39/60/375613960.db2.gz BZOSMTYYEZSBAU-XLPZGREQSA-N 1 3 199.298 -0.164 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)NC(=O)[C@@H](C)N 647068743 375614623 /nfs/dbraw/zinc/61/46/23/375614623.db2.gz NJQVYRNOSGIJCB-JKUQZMGJSA-N 1 3 159.233 -0.815 10 0 ABAEHO C[C@@H](N)C(=O)N[C@H](C)[C@@H](C)[NH3+] 647068742 375614637 /nfs/dbraw/zinc/61/46/37/375614637.db2.gz NJQVYRNOSGIJCB-HSUXUTPPSA-N 1 3 159.233 -0.815 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)NC(=O)[C@@H](C)N 647068744 375614658 /nfs/dbraw/zinc/61/46/58/375614658.db2.gz NJQVYRNOSGIJCB-KVQBGUIXSA-N 1 3 159.233 -0.815 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@@H](C)[C@H](C)[NH3+] 647068761 375614693 /nfs/dbraw/zinc/61/46/93/375614693.db2.gz OWVGJUAHYIMBTN-LYFYHCNISA-N 1 3 173.260 -0.424 10 0 ABAEHO CC(C)[C@@H](N)C(=O)N[C@@H](C)[C@@H](C)[NH3+] 647068830 375614793 /nfs/dbraw/zinc/61/47/93/375614793.db2.gz YEAKIZRCUBSXNM-GJMOJQLCSA-N 1 3 187.287 -0.178 10 0 ABAEHO CNCC(=O)N[C@@H](C)[C@@H](C)[NH3+] 647068722 375614812 /nfs/dbraw/zinc/61/48/12/375614812.db2.gz LVEOXYPHTLQPIX-RITPCOANSA-N 1 3 159.233 -0.942 10 0 ABAEHO CC[C@H](N)C(=O)N[C@H](C)[C@H](C)[NH3+] 647068765 375614844 /nfs/dbraw/zinc/61/48/44/375614844.db2.gz OWVGJUAHYIMBTN-XVMARJQXSA-N 1 3 173.260 -0.424 10 0 ABAEHO CC[C@H](N)C(=O)N[C@@H](C)[C@H](C)[NH3+] 647068758 375614934 /nfs/dbraw/zinc/61/49/34/375614934.db2.gz OWVGJUAHYIMBTN-ACZMJKKPSA-N 1 3 173.260 -0.424 10 0 ABAEHO CC(C)[C@@H](N)C(=O)N[C@H](C)[C@@H](C)[NH3+] 647068829 375614947 /nfs/dbraw/zinc/61/49/47/375614947.db2.gz YEAKIZRCUBSXNM-BWZBUEFSSA-N 1 3 187.287 -0.178 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@@H](C)[C@@H](C)[NH3+] 647068759 375614963 /nfs/dbraw/zinc/61/49/63/375614963.db2.gz OWVGJUAHYIMBTN-DSYKOEDSSA-N 1 3 173.260 -0.424 10 0 ABAEHO CC(C)[C@@H](N)C(=O)N[C@@H](C)[C@H](C)[NH3+] 647068828 375614992 /nfs/dbraw/zinc/61/49/92/375614992.db2.gz YEAKIZRCUBSXNM-BIIVOSGPSA-N 1 3 187.287 -0.178 10 0 ABAEHO CNCC(=O)N[C@@H](C)[C@H](C)[NH3+] 647068723 375615025 /nfs/dbraw/zinc/61/50/25/375615025.db2.gz LVEOXYPHTLQPIX-WDSKDSINSA-N 1 3 159.233 -0.942 10 0 ABAEHO CC[C@H](N)C(=O)N[C@H](C)[C@@H](C)[NH3+] 647068762 375615046 /nfs/dbraw/zinc/61/50/46/375615046.db2.gz OWVGJUAHYIMBTN-QYNIQEEDSA-N 1 3 173.260 -0.424 10 0 ABAEHO CC(C)[C@@H](N)C(=O)N[C@H](C)[C@H](C)[NH3+] 647068831 375615089 /nfs/dbraw/zinc/61/50/89/375615089.db2.gz YEAKIZRCUBSXNM-XLPZGREQSA-N 1 3 187.287 -0.178 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@H](C)[C@@H](C)[NH3+] 647068760 375615135 /nfs/dbraw/zinc/61/51/35/375615135.db2.gz OWVGJUAHYIMBTN-FSDSQADBSA-N 1 3 173.260 -0.424 10 0 ABAEHO CC[C@H](N)C(=O)N[C@@H](C)[C@@H](C)[NH3+] 647068764 375615234 /nfs/dbraw/zinc/61/52/34/375615234.db2.gz OWVGJUAHYIMBTN-VQVTYTSYSA-N 1 3 173.260 -0.424 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@H](C)[C@H](C)[NH3+] 647068763 375615323 /nfs/dbraw/zinc/61/53/23/375615323.db2.gz OWVGJUAHYIMBTN-RRKCRQDMSA-N 1 3 173.260 -0.424 10 0 ABAEHO C[C@H](NC(=O)[C@@H](C)N)[C@@H](C)[NH3+] 647068745 375615341 /nfs/dbraw/zinc/61/53/41/375615341.db2.gz NJQVYRNOSGIJCB-PBXRRBTRSA-N 1 3 159.233 -0.815 10 0 ABAEHO C[C@@H]1CN(C(=O)[C@@H](C)N)C[C@@]1(C)C[NH3+] 647086180 375620198 /nfs/dbraw/zinc/62/01/98/375620198.db2.gz KLWLQTVTFXSWEW-NQMVMOMDSA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@H](N)C(=O)N1C[C@@H](C)[C@](C)(C[NH3+])C1 647086179 375620332 /nfs/dbraw/zinc/62/03/32/375620332.db2.gz KLWLQTVTFXSWEW-KHQFGBGNSA-N 1 3 199.298 -0.223 10 0 ABAEHO CNCC(=O)N1C[C@@H](C)[C@](C)(C[NH3+])C1 647086508 375620565 /nfs/dbraw/zinc/62/05/65/375620565.db2.gz WXXVOMXOCNMIJT-PSASIEDQSA-N 1 3 199.298 -0.351 10 0 ABAEHO CN(CC[NH3+])C(=O)C(N)C(F)(F)F 647088728 375621433 /nfs/dbraw/zinc/62/14/33/375621433.db2.gz DUPVLCQREHXWGW-SCSAIBSYSA-N 1 3 199.176 -0.707 10 0 ABAEHO CN(CC[NH3+])C(=O)C(N)C(F)(F)F 647088727 375621627 /nfs/dbraw/zinc/62/16/27/375621627.db2.gz DUPVLCQREHXWGW-BYPYZUCNSA-N 1 3 199.176 -0.707 10 0 ABAEHO C[C@@H](O)CNC[C@]1(C)CC[NH2+]C1 647549460 375660709 /nfs/dbraw/zinc/66/07/09/375660709.db2.gz AVXUNFYGIXFLDU-RKDXNWHRSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[C@@H](O)CNC[C@@]1(C)CC[NH2+]C1 647549459 375660760 /nfs/dbraw/zinc/66/07/60/375660760.db2.gz AVXUNFYGIXFLDU-BDAKNGLRSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[C@H](NC(=O)[C@H]1CCCCN1)[C@@H](C)[NH3+] 648144872 375696279 /nfs/dbraw/zinc/69/62/79/375696279.db2.gz AXTOGVBIWGJKTG-HRDYMLBCSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)NC(=O)[C@H]1CCCCN1 648144870 375696325 /nfs/dbraw/zinc/69/63/25/375696325.db2.gz AXTOGVBIWGJKTG-DJLDLDEBSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)NC(=O)[C@@H]1CCCCN1 648144869 375696395 /nfs/dbraw/zinc/69/63/95/375696395.db2.gz AXTOGVBIWGJKTG-CIUDSAMLSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@H](NC(=O)C1(N)CC1)[C@@H](C)[NH3+] 648144991 375696524 /nfs/dbraw/zinc/69/65/24/375696524.db2.gz WNMLYUNBHPCBQS-RITPCOANSA-N 1 3 171.244 -0.670 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)NC(=O)[C@@H]1CCCCN1 648144876 375696584 /nfs/dbraw/zinc/69/65/84/375696584.db2.gz AXTOGVBIWGJKTG-YIZRAAEISA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@@H]([NH3+])[C@@H](C)NC(=O)[C@@H]1CCCCN1 648144871 375696641 /nfs/dbraw/zinc/69/66/41/375696641.db2.gz AXTOGVBIWGJKTG-HLTSFMKQSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)NC(=O)C1(N)CC1 648144989 375696684 /nfs/dbraw/zinc/69/66/84/375696684.db2.gz WNMLYUNBHPCBQS-NTSWFWBYSA-N 1 3 171.244 -0.670 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)NC(=O)C1(N)CC1 648144992 375696824 /nfs/dbraw/zinc/69/68/24/375696824.db2.gz WNMLYUNBHPCBQS-WDSKDSINSA-N 1 3 171.244 -0.670 10 0 ABAEHO C[C@@H]([NH3+])[C@@H](C)NC(=O)[C@H]1CCCCN1 648144873 375696962 /nfs/dbraw/zinc/69/69/62/375696962.db2.gz AXTOGVBIWGJKTG-IWSPIJDZSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)NC(=O)[C@H]1CCCCN1 648144875 375697073 /nfs/dbraw/zinc/69/70/73/375697073.db2.gz AXTOGVBIWGJKTG-XHNCKOQMSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@@H]([NH3+])[C@@H](C)NC(=O)C1(N)CC1 648144990 375697094 /nfs/dbraw/zinc/69/70/94/375697094.db2.gz WNMLYUNBHPCBQS-PHDIDXHHSA-N 1 3 171.244 -0.670 10 0 ABAEHO C[C@H](NC(=O)[C@@H]1CCCCN1)[C@@H](C)[NH3+] 648144874 375697272 /nfs/dbraw/zinc/69/72/72/375697272.db2.gz AXTOGVBIWGJKTG-VGMNWLOBSA-N 1 3 199.298 -0.020 10 0 ABAEHO NCC(=O)N[C@H]1CC[NH2+]C12CCCC2 648205362 375703552 /nfs/dbraw/zinc/70/35/52/375703552.db2.gz CIDMIOAGCPBAMI-QMMMGPOBSA-N 1 3 197.282 -0.264 10 0 ABAEHO NCC(=O)N[C@@H]1CC[NH2+]C12CCCC2 648205361 375704147 /nfs/dbraw/zinc/70/41/47/375704147.db2.gz CIDMIOAGCPBAMI-MRVPVSSYSA-N 1 3 197.282 -0.264 10 0 ABAEHO CC[C@H](C)[C@@H](N)C(=O)NCCC[NH3+] 40832378 409346030 /nfs/dbraw/zinc/34/60/30/409346030.db2.gz RWVIKCGFICGGJW-JGVFFNPUSA-N 1 3 187.287 -0.175 10 0 ABAEHO CC[C@H](N)C(=O)NCCC[NH3+] 41043490 409346087 /nfs/dbraw/zinc/34/60/87/409346087.db2.gz DXQLWUQGVFXQFR-LURJTMIESA-N 1 3 159.233 -0.811 10 0 ABAEHO CC[C@@H](C)[C@H](N)C(=O)NCCC[NH3+] 40832375 409346115 /nfs/dbraw/zinc/34/61/15/409346115.db2.gz RWVIKCGFICGGJW-SFYZADRCSA-N 1 3 187.287 -0.175 10 0 ABAEHO CC(C)[C@H](N)C(=O)NCCC[NH3+] 41043498 409346327 /nfs/dbraw/zinc/34/63/27/409346327.db2.gz LPVFNLRWNCIZCY-ZETCQYMHSA-N 1 3 173.260 -0.565 10 0 ABAEHO CC(C)C[C@@H](N)C(=O)NCCC[NH3+] 41043480 409346641 /nfs/dbraw/zinc/34/66/41/409346641.db2.gz CGDDVYMABLXNAM-MRVPVSSYSA-N 1 3 187.287 -0.175 10 0 ABAEHO CC[C@@H](C)[C@@H](N)C(=O)NCCC[NH3+] 40832377 409347059 /nfs/dbraw/zinc/34/70/59/409347059.db2.gz RWVIKCGFICGGJW-HTQZYQBOSA-N 1 3 187.287 -0.175 10 0 ABAEHO CN1CCC[C@H](NC(=O)CCC[NH3+])C1 40673659 409347410 /nfs/dbraw/zinc/34/74/10/409347410.db2.gz IIQMOCHONXZYNK-VIFPVBQESA-N 1 3 199.298 -0.064 10 0 ABAEHO CC[C@@H](N)C(=O)NCCC[NH3+] 41043491 409347831 /nfs/dbraw/zinc/34/78/31/409347831.db2.gz DXQLWUQGVFXQFR-ZCFIWIBFSA-N 1 3 159.233 -0.811 10 0 ABAEHO CC[C@H](C)[C@H](N)C(=O)NCCC[NH3+] 40832376 409348155 /nfs/dbraw/zinc/34/81/55/409348155.db2.gz RWVIKCGFICGGJW-YUMQZZPRSA-N 1 3 187.287 -0.175 10 0 ABAEHO CC[C@H](C)[C@@H](N)C(=O)NCC[NH3+] 42372542 409348956 /nfs/dbraw/zinc/34/89/56/409348956.db2.gz YTCHXFDKCJQIAQ-NKWVEPMBSA-N 1 3 173.260 -0.565 10 0 ABAEHO CC[C@@H](C)[C@@H](N)C(=O)NCC[NH3+] 42372541 409349063 /nfs/dbraw/zinc/34/90/63/409349063.db2.gz YTCHXFDKCJQIAQ-RNFRBKRXSA-N 1 3 173.260 -0.565 10 0 ABAEHO CC(C)[C@@H](N)C(=O)NCCC[NH3+] 41664823 409349847 /nfs/dbraw/zinc/34/98/47/409349847.db2.gz LPVFNLRWNCIZCY-SSDOTTSWSA-N 1 3 173.260 -0.565 10 0 ABAEHO C[NH2+]CCC(=O)N[C@@H]1CCCN(C)C1 43605790 409356710 /nfs/dbraw/zinc/35/67/10/409356710.db2.gz AWWUUOMHTSGYRG-SECBINFHSA-N 1 3 199.298 -0.194 10 0 ABAEHO C[NH2+]CCC(=O)N[C@H]1CCCN(C)C1 43605792 409357215 /nfs/dbraw/zinc/35/72/15/409357215.db2.gz AWWUUOMHTSGYRG-VIFPVBQESA-N 1 3 199.298 -0.194 10 0 ABAEHO C[C@H](C[NH3+])C(=O)N[C@@H]1CCCN(C)C1 44803657 409359595 /nfs/dbraw/zinc/35/95/95/409359595.db2.gz SJOVLYYGVGSLQN-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@H](C[NH3+])C(=O)N[C@H]1CCCN(C)C1 44803663 409360284 /nfs/dbraw/zinc/36/02/84/409360284.db2.gz SJOVLYYGVGSLQN-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO NCC(=O)N1CC2CCC1(C[NH3+])CC2 653170510 409365721 /nfs/dbraw/zinc/36/57/21/409365721.db2.gz HSSISLCYJSSYCJ-UHFFFAOYSA-N 1 3 197.282 -0.325 10 0 ABAEHO CC(C)(N)C(=O)NCCC1(C[NH3+])CC1 653215967 409366465 /nfs/dbraw/zinc/36/64/65/409366465.db2.gz MAKDPVCUMKJVIX-UHFFFAOYSA-N 1 3 199.298 -0.031 10 0 ABAEHO CC[C@@H](N)C(=O)NCCC1(C[NH3+])CC1 653221082 409366743 /nfs/dbraw/zinc/36/67/43/409366743.db2.gz GZFFWATUJZONCQ-MRVPVSSYSA-N 1 3 199.298 -0.031 10 0 ABAEHO CC[C@H](N)C(=O)NCCC1(C[NH3+])CC1 653215884 409366978 /nfs/dbraw/zinc/36/69/78/409366978.db2.gz GZFFWATUJZONCQ-QMMMGPOBSA-N 1 3 199.298 -0.031 10 0 ABAEHO CN(C)C[C@@H]1CCCN1C(=O)CC[NH3+] 61644042 409397979 /nfs/dbraw/zinc/39/79/79/409397979.db2.gz ZMRRADCYFWKPRH-VIFPVBQESA-N 1 3 199.298 -0.112 10 0 ABAEHO CC[C@H](C(N)=O)N1CCC(C[NH3+])CC1 61677723 409399995 /nfs/dbraw/zinc/39/99/95/409399995.db2.gz AMRMGIVHDPBPKL-SECBINFHSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[NH2+]CC(=O)N1CCC[C@H]1CN(C)C 61645090 409400052 /nfs/dbraw/zinc/40/00/52/409400052.db2.gz RFHJFQZXEMHFCD-VIFPVBQESA-N 1 3 199.298 -0.242 10 0 ABAEHO CC[C@@H](C(N)=O)N1CCC(C[NH3+])CC1 61677722 409400059 /nfs/dbraw/zinc/40/00/59/409400059.db2.gz AMRMGIVHDPBPKL-VIFPVBQESA-N 1 3 199.298 -0.079 10 0 ABAEHO C[NH2+]CC(=O)N1CCC[C@@H]1CN(C)C 61645089 409400141 /nfs/dbraw/zinc/40/01/41/409400141.db2.gz RFHJFQZXEMHFCD-SECBINFHSA-N 1 3 199.298 -0.242 10 0 ABAEHO C[C@H](CNC(=O)[C@H]1CC[NH2+]C1)N(C)C 62115478 409400920 /nfs/dbraw/zinc/40/09/20/409400920.db2.gz OCGZHVRTWPTOAW-BDAKNGLRSA-N 1 3 199.298 -0.338 10 0 ABAEHO CN(C)CCNC(=O)[C@H]1CC[NH2+]C1 62112027 409402146 /nfs/dbraw/zinc/40/21/46/409402146.db2.gz ZHQYPTGVVARHDW-QMMMGPOBSA-N 1 3 185.271 -0.726 10 0 ABAEHO C[C@H](CNC(=O)[C@@H]1CC[NH2+]C1)N(C)C 62115476 409402404 /nfs/dbraw/zinc/40/24/04/409402404.db2.gz OCGZHVRTWPTOAW-RKDXNWHRSA-N 1 3 199.298 -0.338 10 0 ABAEHO CN(C)CCNC(=O)[C@@H]1CC[NH2+]C1 62112026 409402504 /nfs/dbraw/zinc/40/25/04/409402504.db2.gz ZHQYPTGVVARHDW-MRVPVSSYSA-N 1 3 185.271 -0.726 10 0 ABAEHO CN(C)[C@H]1CCN(C(=O)CCC[NH3+])C1 62972286 409403865 /nfs/dbraw/zinc/40/38/65/409403865.db2.gz DGDYCUDKSAYZEX-VIFPVBQESA-N 1 3 199.298 -0.112 10 0 ABAEHO C[NH2+]CCC(=O)N1CC[C@H](N(C)C)C1 62972111 409403969 /nfs/dbraw/zinc/40/39/69/409403969.db2.gz UMGVYYVLBXILFM-VIFPVBQESA-N 1 3 199.298 -0.242 10 0 ABAEHO CC[C@@H](N)C(=O)N1CC[C@@H]([NH+](C)C)C1 62972420 409404270 /nfs/dbraw/zinc/40/42/70/409404270.db2.gz GIVYDYCCGCVWGD-RKDXNWHRSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[NH2+]CCC(=O)N1CC[C@@H](N(C)C)C1 62972112 409404552 /nfs/dbraw/zinc/40/45/52/409404552.db2.gz UMGVYYVLBXILFM-SECBINFHSA-N 1 3 199.298 -0.242 10 0 ABAEHO CN(C)[C@@H]1CCN(C(=O)CCC[NH3+])C1 62972285 409404786 /nfs/dbraw/zinc/40/47/86/409404786.db2.gz DGDYCUDKSAYZEX-SECBINFHSA-N 1 3 199.298 -0.112 10 0 ABAEHO CN(C)[C@@H]1CCN(C(=O)CC[NH3+])C1 62967574 409404959 /nfs/dbraw/zinc/40/49/59/409404959.db2.gz BSBAOKCFPNPJTF-MRVPVSSYSA-N 1 3 185.271 -0.502 10 0 ABAEHO CN(C)[C@H]1CCN(C(=O)CC[NH3+])C1 62967575 409405096 /nfs/dbraw/zinc/40/50/96/409405096.db2.gz BSBAOKCFPNPJTF-QMMMGPOBSA-N 1 3 185.271 -0.502 10 0 ABAEHO CC[C@@H](N)C(=O)N1CC[C@H]([NH+](C)C)C1 62972418 409405148 /nfs/dbraw/zinc/40/51/48/409405148.db2.gz GIVYDYCCGCVWGD-DTWKUNHWSA-N 1 3 199.298 -0.114 10 0 ABAEHO CN[C@@H](C)C(=O)NCCC1(C[NH3+])CC1 655483630 409410531 /nfs/dbraw/zinc/41/05/31/409410531.db2.gz CLPLVUNCONAHHM-QMMMGPOBSA-N 1 3 199.298 -0.161 10 0 ABAEHO CN(C)CCNC(=O)CCCC[NH3+] 69732583 409411591 /nfs/dbraw/zinc/41/15/91/409411591.db2.gz HMEDETCYQKFZGQ-UHFFFAOYSA-N 1 3 187.287 -0.207 10 0 ABAEHO CN[C@@H](C)C(=O)N1CC[C@H]([NH3+])[C@@H]1C 655477925 409412181 /nfs/dbraw/zinc/41/21/81/409412181.db2.gz JVVYJCSEULCANK-FXQIFTODSA-N 1 3 185.271 -0.458 10 0 ABAEHO C[C@H](N)C(=O)N[C@@H](C[NH3+])C(F)(F)F 655504568 409413240 /nfs/dbraw/zinc/41/32/40/409413240.db2.gz FJRHOAIWRZKRHO-IMJSIDKUSA-N 1 3 199.176 -0.661 10 0 ABAEHO C[C@@H](N)C(=O)N[C@H](C[NH3+])C(F)(F)F 655504571 409413397 /nfs/dbraw/zinc/41/33/97/409413397.db2.gz FJRHOAIWRZKRHO-QWWZWVQMSA-N 1 3 199.176 -0.661 10 0 ABAEHO C[C@@H]([NH3+])CCC(=O)NCCN(C)C 69838697 409413520 /nfs/dbraw/zinc/41/35/20/409413520.db2.gz WLGRVVPQNNJMPF-MRVPVSSYSA-N 1 3 187.287 -0.208 10 0 ABAEHO C[C@H](N)C(=O)N[C@H](C[NH3+])C(F)(F)F 655504569 409413688 /nfs/dbraw/zinc/41/36/88/409413688.db2.gz FJRHOAIWRZKRHO-IUYQGCFVSA-N 1 3 199.176 -0.661 10 0 ABAEHO C[C@H]([NH3+])CCC(=O)N1CCCNCC1 69839195 409414046 /nfs/dbraw/zinc/41/40/46/409414046.db2.gz ZOXDGZJPINCBQP-VIFPVBQESA-N 1 3 199.298 -0.064 10 0 ABAEHO C[C@@H](N)C(=O)N[C@@H](C[NH3+])C(F)(F)F 655504566 409414249 /nfs/dbraw/zinc/41/42/49/409414249.db2.gz FJRHOAIWRZKRHO-DMTCNVIQSA-N 1 3 199.176 -0.661 10 0 ABAEHO CNCC(=O)N[C@H](C[NH3+])C(F)(F)F 655504603 409414434 /nfs/dbraw/zinc/41/44/34/409414434.db2.gz GCAONQRKOKLSCB-SCSAIBSYSA-N 1 3 199.176 -0.788 10 0 ABAEHO CNCC(=O)N[C@@H](C[NH3+])C(F)(F)F 655504602 409414447 /nfs/dbraw/zinc/41/44/47/409414447.db2.gz GCAONQRKOKLSCB-BYPYZUCNSA-N 1 3 199.176 -0.788 10 0 ABAEHO C[C@@H]([NH3+])CCC(=O)N1CCCNCC1 69839196 409414585 /nfs/dbraw/zinc/41/45/85/409414585.db2.gz ZOXDGZJPINCBQP-SECBINFHSA-N 1 3 199.298 -0.064 10 0 ABAEHO C[C@H]([NH3+])CCC(=O)NCCN(C)C 69838696 409414990 /nfs/dbraw/zinc/41/49/90/409414990.db2.gz WLGRVVPQNNJMPF-QMMMGPOBSA-N 1 3 187.287 -0.208 10 0 ABAEHO C[C@H]([NH3+])CN1CCN2C[C@H](O)C[C@H]2C1 655946355 409419414 /nfs/dbraw/zinc/41/94/14/409419414.db2.gz 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409562354 /nfs/dbraw/zinc/56/23/54/409562354.db2.gz DJIHHPCKKSVERF-BQBZGAKWSA-N 1 3 171.244 -0.717 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@H]1C[NH2+]CC[C@@H]1C 306422287 409563971 /nfs/dbraw/zinc/56/39/71/409563971.db2.gz DMEKFXWLAIXEQQ-YIZRAAEISA-N 1 3 199.298 -0.162 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@H]1C[NH2+]CC[C@H]1C 306422282 409564376 /nfs/dbraw/zinc/56/43/76/409564376.db2.gz DMEKFXWLAIXEQQ-HLTSFMKQSA-N 1 3 199.298 -0.162 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@@H]1C[NH2+]CC[C@H]1C 306422284 409564983 /nfs/dbraw/zinc/56/49/83/409564983.db2.gz DMEKFXWLAIXEQQ-IWSPIJDZSA-N 1 3 199.298 -0.162 10 0 ABAEHO CC[C@@H](N)C(=O)N1CC[C@H]([NH3+])[C@@H]1C 306386812 409565660 /nfs/dbraw/zinc/56/56/60/409565660.db2.gz CFKLTTNEWJGRIT-RNJXMRFFSA-N 1 3 185.271 -0.328 10 0 ABAEHO CC[C@@H](N)C(=O)N1CC[C@@H]([NH3+])[C@@H]1C 306386820 409565823 /nfs/dbraw/zinc/56/58/23/409565823.db2.gz CFKLTTNEWJGRIT-XLPZGREQSA-N 1 3 185.271 -0.328 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@@H]1C[NH2+]CC[C@@H]1C 306422279 409566174 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LDIDHIJCJGDLRQ-HTQZYQBOSA-N 1 3 199.298 -0.162 10 0 ABAEHO C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)C(C)(C)N 307314537 409635651 /nfs/dbraw/zinc/63/56/51/409635651.db2.gz LDIDHIJCJGDLRQ-SFYZADRCSA-N 1 3 199.298 -0.162 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@@H]1CCC[NH2+][C@H]1C 307389104 409640005 /nfs/dbraw/zinc/64/00/05/409640005.db2.gz PRUZLYCFCKYXCX-DJLDLDEBSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@H]([NH3+])CNC(=O)[C@H]1C[C@H](F)CN1 307401646 409641270 /nfs/dbraw/zinc/64/12/70/409641270.db2.gz DNCSHSSBLFOMOE-LYFYHCNISA-N 1 3 189.234 -0.850 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@H]1CCC[NH2+][C@@H]1C 307389105 409641508 /nfs/dbraw/zinc/64/15/08/409641508.db2.gz PRUZLYCFCKYXCX-HLTSFMKQSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@@H]([NH3+])CNC(=O)[C@H]1C[C@H](F)CN1 307401639 409641723 /nfs/dbraw/zinc/64/17/23/409641723.db2.gz DNCSHSSBLFOMOE-DSYKOEDSSA-N 1 3 189.234 -0.850 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@H]1CCC[NH2+][C@H]1C 307389107 409642725 /nfs/dbraw/zinc/64/27/25/409642725.db2.gz PRUZLYCFCKYXCX-YIZRAAEISA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@@H]1CN(C(=O)[C@H]2CC[NH2+]2)C[C@@H](C)N1 307477249 409647923 /nfs/dbraw/zinc/64/79/23/409647923.db2.gz HPFCPFOQMSVMDS-IWSPIJDZSA-N 1 3 197.282 -0.443 10 0 ABAEHO C[C@H]1CN(C(=O)[C@H]2CC[NH2+]2)C[C@H](C)N1 307477250 409648827 /nfs/dbraw/zinc/64/88/27/409648827.db2.gz HPFCPFOQMSVMDS-XHNCKOQMSA-N 1 3 197.282 -0.443 10 0 ABAEHO C[C@H]1CN(C(=O)[C@H]2CC[NH2+]2)C[C@@H](C)N1 307477248 409649577 /nfs/dbraw/zinc/64/95/77/409649577.db2.gz HPFCPFOQMSVMDS-HRDYMLBCSA-N 1 3 197.282 -0.443 10 0 ABAEHO CNCC(=O)N1CC[C@@H]([NH3+])[C@H]1C 307621266 409656969 /nfs/dbraw/zinc/65/69/69/409656969.db2.gz BIKGFKBVGYODHJ-RNFRBKRXSA-N 1 3 171.244 -0.846 10 0 ABAEHO CNCC(=O)N1CC[C@H]([NH3+])[C@H]1C 307621298 409658262 /nfs/dbraw/zinc/65/82/62/409658262.db2.gz BIKGFKBVGYODHJ-RQJHMYQMSA-N 1 3 171.244 -0.846 10 0 ABAEHO CNCC(=O)N1CC[C@H]([NH3+])[C@@H]1C 307621243 409658365 /nfs/dbraw/zinc/65/83/65/409658365.db2.gz BIKGFKBVGYODHJ-BQBZGAKWSA-N 1 3 171.244 -0.846 10 0 ABAEHO 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409662558 /nfs/dbraw/zinc/66/25/58/409662558.db2.gz YGNWJZCADPIOTI-IUCAKERBSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@@H]1C[C@@H](N(C)C(=O)CN)CC[N@@H+]1C 307630151 409663355 /nfs/dbraw/zinc/66/33/55/409663355.db2.gz YGNWJZCADPIOTI-BDAKNGLRSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@@H]1C[C@@H](N(C)C(=O)CN)CC[N@H+]1C 307630151 409663360 /nfs/dbraw/zinc/66/33/60/409663360.db2.gz YGNWJZCADPIOTI-BDAKNGLRSA-N 1 3 199.298 -0.114 10 0 ABAEHO CC(C)[C@@H](N)C(=O)N1CC[C@@H]([NH3+])[C@@H]1C 307746489 409669490 /nfs/dbraw/zinc/66/94/90/409669490.db2.gz VOQFHUHWWLOMLP-DJLDLDEBSA-N 1 3 199.298 -0.082 10 0 ABAEHO CC(C)[C@@H](N)C(=O)N1CC[C@@H]([NH3+])[C@H]1C 307746491 409670046 /nfs/dbraw/zinc/67/00/46/409670046.db2.gz VOQFHUHWWLOMLP-IWSPIJDZSA-N 1 3 199.298 -0.082 10 0 ABAEHO CC(C)[C@@H](N)C(=O)N1CC[C@H]([NH3+])[C@@H]1C 307746492 409670145 /nfs/dbraw/zinc/67/01/45/409670145.db2.gz VOQFHUHWWLOMLP-XHNCKOQMSA-N 1 3 199.298 -0.082 10 0 ABAEHO CC(C)[C@@H](N)C(=O)N1CC[C@H]([NH3+])[C@H]1C 307746490 409670311 /nfs/dbraw/zinc/67/03/11/409670311.db2.gz VOQFHUHWWLOMLP-HRDYMLBCSA-N 1 3 199.298 -0.082 10 0 ABAEHO C[NH2+][C@@H](C)CNC(=O)C1(N)CC1 308179915 409691097 /nfs/dbraw/zinc/69/10/97/409691097.db2.gz FPXSXDWVUDYKLJ-LURJTMIESA-N 1 3 171.244 -0.798 10 0 ABAEHO C[NH2+][C@H](C)CNC(=O)C1(N)CC1 308179916 409692184 /nfs/dbraw/zinc/69/21/84/409692184.db2.gz FPXSXDWVUDYKLJ-ZCFIWIBFSA-N 1 3 171.244 -0.798 10 0 ABAEHO C[NH2+][C@@H](C)CNC(=O)C(C)(C)N 308196774 409695192 /nfs/dbraw/zinc/69/51/92/409695192.db2.gz SXNDVGGOFZNVQJ-LURJTMIESA-N 1 3 173.260 -0.552 10 0 ABAEHO C[NH2+][C@H](C)CNC(=O)C(C)(C)N 308196775 409696182 /nfs/dbraw/zinc/69/61/82/409696182.db2.gz SXNDVGGOFZNVQJ-ZCFIWIBFSA-N 1 3 173.260 -0.552 10 0 ABAEHO [NH3+][C@H]1CCCN(C[C@H]2CNCCO2)C1 662233517 409700744 /nfs/dbraw/zinc/70/07/44/409700744.db2.gz GDRBXFRBOYHBGN-VHSXEESVSA-N 1 3 199.298 -0.602 10 0 ABAEHO C[NH2+][C@@H]1CCN(C[C@H]2CNCCO2)C1 662240280 409701634 /nfs/dbraw/zinc/70/16/34/409701634.db2.gz JPIOJLMUDYGULZ-NXEZZACHSA-N 1 3 199.298 -0.732 10 0 ABAEHO C[NH2+][C@H]1CCN(C[C@H]2CNCCO2)C1 662240290 409701687 /nfs/dbraw/zinc/70/16/87/409701687.db2.gz JPIOJLMUDYGULZ-VHSXEESVSA-N 1 3 199.298 -0.732 10 0 ABAEHO C[C@H]1CN(C[C@H]2CNCCO2)CC[NH2+]1 662242537 409701918 /nfs/dbraw/zinc/70/19/18/409701918.db2.gz BLAVZJSXVIJFRQ-VHSXEESVSA-N 1 3 199.298 -0.732 10 0 ABAEHO C[C@H](C[NH3+])N(C)C[C@@H]1CNCCO1 662244907 409703215 /nfs/dbraw/zinc/70/32/15/409703215.db2.gz PGCYOUWAIJVEOG-BDAKNGLRSA-N 1 3 187.287 -0.746 10 0 ABAEHO C[C@@H]1C[NH2+]CCN1C[C@H]1CNCCO1 662242042 409702096 /nfs/dbraw/zinc/70/20/96/409702096.db2.gz AVOJOWLIDYTZMC-NXEZZACHSA-N 1 3 199.298 -0.732 10 0 ABAEHO [NH3+][C@H]1CCN(C[C@@H]2CNCCO2)C1 662242433 409702125 /nfs/dbraw/zinc/70/21/25/409702125.db2.gz FGDVOVNCEGLKGW-IUCAKERBSA-N 1 3 185.271 -0.992 10 0 ABAEHO C[C@@H](C[NH3+])N(C)C[C@H]1CNCCO1 662244908 409702255 /nfs/dbraw/zinc/70/22/55/409702255.db2.gz PGCYOUWAIJVEOG-DTWKUNHWSA-N 1 3 187.287 -0.746 10 0 ABAEHO C[C@@H](C[NH3+])N(C)C[C@@H]1CNCCO1 662244909 409702332 /nfs/dbraw/zinc/70/23/32/409702332.db2.gz PGCYOUWAIJVEOG-IUCAKERBSA-N 1 3 187.287 -0.746 10 0 ABAEHO [NH3+][C@@H]1CCN(C[C@H]2CNCCO2)C1 662239680 409702409 /nfs/dbraw/zinc/70/24/09/409702409.db2.gz FGDVOVNCEGLKGW-RKDXNWHRSA-N 1 3 185.271 -0.992 10 0 ABAEHO [NH3+][C@@H]1CCCN(C[C@H]2CNCCO2)C1 662233515 409702519 /nfs/dbraw/zinc/70/25/19/409702519.db2.gz GDRBXFRBOYHBGN-NXEZZACHSA-N 1 3 199.298 -0.602 10 0 ABAEHO [NH3+][C@H]1CCCN(C[C@@H]2CNCCO2)C1 662233516 409702691 /nfs/dbraw/zinc/70/26/91/409702691.db2.gz GDRBXFRBOYHBGN-UWVGGRQHSA-N 1 3 199.298 -0.602 10 0 ABAEHO C[C@@H]1C[NH2+]CCN1C[C@@H]1CNCCO1 662242047 409702782 /nfs/dbraw/zinc/70/27/82/409702782.db2.gz AVOJOWLIDYTZMC-ZJUUUORDSA-N 1 3 199.298 -0.732 10 0 ABAEHO C[C@H]1C[NH2+]CCN1C[C@H]1CNCCO1 662242045 409702795 /nfs/dbraw/zinc/70/27/95/409702795.db2.gz AVOJOWLIDYTZMC-VHSXEESVSA-N 1 3 199.298 -0.732 10 0 ABAEHO C[C@H]1C[NH2+]CCN1C[C@@H]1CNCCO1 662242043 409702866 /nfs/dbraw/zinc/70/28/66/409702866.db2.gz AVOJOWLIDYTZMC-UWVGGRQHSA-N 1 3 199.298 -0.732 10 0 ABAEHO C[C@H](C[NH3+])N(C)C[C@H]1CNCCO1 662244910 409702966 /nfs/dbraw/zinc/70/29/66/409702966.db2.gz PGCYOUWAIJVEOG-RKDXNWHRSA-N 1 3 187.287 -0.746 10 0 ABAEHO [NH3+][C@@H]1CCCN(C[C@@H]2CNCCO2)C1 662233518 409703128 /nfs/dbraw/zinc/70/31/28/409703128.db2.gz GDRBXFRBOYHBGN-ZJUUUORDSA-N 1 3 199.298 -0.602 10 0 ABAEHO C[C@H]1CN(C[C@@H]2CNCCO2)CC[NH2+]1 662242536 409703198 /nfs/dbraw/zinc/70/31/98/409703198.db2.gz BLAVZJSXVIJFRQ-UWVGGRQHSA-N 1 3 199.298 -0.732 10 0 ABAEHO C[C@@H]1CN(C[C@H]2CNCCO2)CC[NH2+]1 662242535 409703313 /nfs/dbraw/zinc/70/33/13/409703313.db2.gz BLAVZJSXVIJFRQ-NXEZZACHSA-N 1 3 199.298 -0.732 10 0 ABAEHO CN(CC[NH3+])C[C@@H]1CCC2(CNC2)O1 662279972 409710120 /nfs/dbraw/zinc/71/01/20/409710120.db2.gz BQXQLCKYYDQTMT-VIFPVBQESA-N 1 3 199.298 -0.602 10 0 ABAEHO C[NH2+][C@H]1CCN(C[C@@H]2CNCCO2)C1 662240287 409703598 /nfs/dbraw/zinc/70/35/98/409703598.db2.gz JPIOJLMUDYGULZ-UWVGGRQHSA-N 1 3 199.298 -0.732 10 0 ABAEHO C[NH2+][C@@H]1CCN(C[C@@H]2CNCCO2)C1 662240293 409703609 /nfs/dbraw/zinc/70/36/09/409703609.db2.gz JPIOJLMUDYGULZ-ZJUUUORDSA-N 1 3 199.298 -0.732 10 0 ABAEHO [NH3+][C@H]1CCN(C[C@H]2CNCCO2)C1 662242432 409703668 /nfs/dbraw/zinc/70/36/68/409703668.db2.gz FGDVOVNCEGLKGW-DTWKUNHWSA-N 1 3 185.271 -0.992 10 0 ABAEHO C[C@@H]1CN(C[C@@H]2CNCCO2)CC[NH2+]1 662242538 409703679 /nfs/dbraw/zinc/70/36/79/409703679.db2.gz BLAVZJSXVIJFRQ-ZJUUUORDSA-N 1 3 199.298 -0.732 10 0 ABAEHO [NH3+][C@@H]1CCN(C[C@@H]2CNCCO2)C1 662239679 409703725 /nfs/dbraw/zinc/70/37/25/409703725.db2.gz FGDVOVNCEGLKGW-BDAKNGLRSA-N 1 3 185.271 -0.992 10 0 ABAEHO CN(C[C@H]1CNCCO1)[C@@H]1CC[NH2+]C1 662247147 409705228 /nfs/dbraw/zinc/70/52/28/409705228.db2.gz TYMZLIHXSQQVQP-NXEZZACHSA-N 1 3 199.298 -0.732 10 0 ABAEHO CN(C[C@@H]1CNCCO1)C1CC([NH3+])C1 662274513 409705837 /nfs/dbraw/zinc/70/58/37/409705837.db2.gz UVLJSZRGKFPOCS-RTBKNWGFSA-N 1 3 199.298 -0.604 10 0 ABAEHO CN(CCC[NH3+])C[C@H]1CNCCO1 662247355 409705972 /nfs/dbraw/zinc/70/59/72/409705972.db2.gz XKYMRNFFPRGSEH-SECBINFHSA-N 1 3 187.287 -0.745 10 0 ABAEHO CN(C[C@@H]1CNCCO1)[C@H]1CC[NH2+]C1 662247148 409706892 /nfs/dbraw/zinc/70/68/92/409706892.db2.gz TYMZLIHXSQQVQP-UWVGGRQHSA-N 1 3 199.298 -0.732 10 0 ABAEHO CN(C[C@H]1CNCCO1)C1CC([NH3+])C1 662274515 409706920 /nfs/dbraw/zinc/70/69/20/409706920.db2.gz UVLJSZRGKFPOCS-UDNWOFFPSA-N 1 3 199.298 -0.604 10 0 ABAEHO CN(C[C@@H]1CNCCO1)[C@@H]1CC[NH2+]C1 662247150 409707128 /nfs/dbraw/zinc/70/71/28/409707128.db2.gz TYMZLIHXSQQVQP-ZJUUUORDSA-N 1 3 199.298 -0.732 10 0 ABAEHO CN(CCC[NH3+])C[C@@H]1CNCCO1 662247369 409707464 /nfs/dbraw/zinc/70/74/64/409707464.db2.gz XKYMRNFFPRGSEH-VIFPVBQESA-N 1 3 187.287 -0.745 10 0 ABAEHO CN(CC[NH3+])C[C@H]1CCC2(CNC2)O1 662279971 409710721 /nfs/dbraw/zinc/71/07/21/409710721.db2.gz BQXQLCKYYDQTMT-SECBINFHSA-N 1 3 199.298 -0.602 10 0 ABAEHO CN(C[C@H]1CNCCO1)[C@H]1CC[NH2+]C1 662247149 409708298 /nfs/dbraw/zinc/70/82/98/409708298.db2.gz TYMZLIHXSQQVQP-VHSXEESVSA-N 1 3 199.298 -0.732 10 0 ABAEHO C[C@H]1[C@@H]([NH3+])CCN1C[C@H]1CNCCO1 662276895 409709707 /nfs/dbraw/zinc/70/97/07/409709707.db2.gz MWARFZGPBFJCRE-AEJSXWLSSA-N 1 3 199.298 -0.604 10 0 ABAEHO C[C@@H]1CN(C[C@@H]2CNCCO2)C[C@H]1[NH3+] 662275930 409709857 /nfs/dbraw/zinc/70/98/57/409709857.db2.gz FSWXQBUWOUPWBS-KXUCPTDWSA-N 1 3 199.298 -0.746 10 0 ABAEHO C[C@@H]1CN(C[C@H]2CNCCO2)C[C@H]1[NH3+] 662275931 409711963 /nfs/dbraw/zinc/71/19/63/409711963.db2.gz FSWXQBUWOUPWBS-OPRDCNLKSA-N 1 3 199.298 -0.746 10 0 ABAEHO C[C@H]1[C@@H]([NH3+])CCN1C[C@@H]1CNCCO1 662276896 409712069 /nfs/dbraw/zinc/71/20/69/409712069.db2.gz MWARFZGPBFJCRE-GUBZILKMSA-N 1 3 199.298 -0.604 10 0 ABAEHO CC[C@@H](N)C(=O)NC[C@@H](C)[NH2+]C 308372153 409714262 /nfs/dbraw/zinc/71/42/62/409714262.db2.gz LJRIKLCUZZLBRQ-RNFRBKRXSA-N 1 3 173.260 -0.552 10 0 ABAEHO C[NH2+]CCCN1CC[C@@H](F)[C@H](N)C1 662324315 409714537 /nfs/dbraw/zinc/71/45/37/409714537.db2.gz UZKNWCAHPSMYLW-RKDXNWHRSA-N 1 3 189.278 -0.033 10 0 ABAEHO N[C@@H]1CN(CCC[NH3+])CC[C@H]1F 662323249 409715158 /nfs/dbraw/zinc/71/51/58/409715158.db2.gz NDRRLHSLQFVTHM-HTQZYQBOSA-N 1 3 175.251 -0.294 10 0 ABAEHO CCC[C@@H](N)C(=O)NC[C@@H](C)[NH3+] 308381747 409715569 /nfs/dbraw/zinc/71/55/69/409715569.db2.gz QTFKJFHETKMCQZ-RNFRBKRXSA-N 1 3 173.260 -0.423 10 0 ABAEHO C[C@@H]([NH3+])CCNC(=O)C(C)(C)N 308381188 409716179 /nfs/dbraw/zinc/71/61/79/409716179.db2.gz QNXSSEVHEBFBOQ-ZCFIWIBFSA-N 1 3 173.260 -0.423 10 0 ABAEHO C[C@@H]([NH3+])CN1CC[C@@H](F)[C@H](N)C1 662323565 409716416 /nfs/dbraw/zinc/71/64/16/409716416.db2.gz NPXLHBJVBHVNMJ-BWZBUEFSSA-N 1 3 175.251 -0.295 10 0 ABAEHO CCC[C@@H](N)C(=O)NC[C@H](C)[NH3+] 308381741 409716554 /nfs/dbraw/zinc/71/65/54/409716554.db2.gz QTFKJFHETKMCQZ-NKWVEPMBSA-N 1 3 173.260 -0.423 10 0 ABAEHO N[C@@H]1CN(CC[NH3+])CC[C@H]1F 662323956 409716607 /nfs/dbraw/zinc/71/66/07/409716607.db2.gz QTARITRADFJSGM-RNFRBKRXSA-N 1 3 161.224 -0.684 10 0 ABAEHO C[C@H]([NH3+])CN1CC[C@@H](F)[C@H](N)C1 662323566 409716789 /nfs/dbraw/zinc/71/67/89/409716789.db2.gz NPXLHBJVBHVNMJ-XLPZGREQSA-N 1 3 175.251 -0.295 10 0 ABAEHO CC[C@@H](N)C(=O)NC[C@H](C)[NH2+]C 308372148 409716820 /nfs/dbraw/zinc/71/68/20/409716820.db2.gz LJRIKLCUZZLBRQ-NKWVEPMBSA-N 1 3 173.260 -0.552 10 0 ABAEHO CC(C)CNC[C@@H]1C[NH2+]C[C@@H]1O 308396331 409718190 /nfs/dbraw/zinc/71/81/90/409718190.db2.gz DSWWEHFJOZRZII-BDAKNGLRSA-N 1 3 172.272 -0.188 10 0 ABAEHO CC(C)C[NH2+]C[C@@H]1CNC[C@@H]1O 308396331 409718195 /nfs/dbraw/zinc/71/81/95/409718195.db2.gz DSWWEHFJOZRZII-BDAKNGLRSA-N 1 3 172.272 -0.188 10 0 ABAEHO CC(C)CNC[C@@H]1C[NH2+]C[C@H]1O 308396336 409718247 /nfs/dbraw/zinc/71/82/47/409718247.db2.gz DSWWEHFJOZRZII-RKDXNWHRSA-N 1 3 172.272 -0.188 10 0 ABAEHO CC(C)C[NH2+]C[C@@H]1CNC[C@H]1O 308396336 409718253 /nfs/dbraw/zinc/71/82/53/409718253.db2.gz DSWWEHFJOZRZII-RKDXNWHRSA-N 1 3 172.272 -0.188 10 0 ABAEHO CC(C)CNC[C@H]1C[NH2+]C[C@@H]1O 308396334 409718415 /nfs/dbraw/zinc/71/84/15/409718415.db2.gz DSWWEHFJOZRZII-IUCAKERBSA-N 1 3 172.272 -0.188 10 0 ABAEHO CC(C)C[NH2+]C[C@H]1CNC[C@@H]1O 308396334 409718416 /nfs/dbraw/zinc/71/84/16/409718416.db2.gz DSWWEHFJOZRZII-IUCAKERBSA-N 1 3 172.272 -0.188 10 0 ABAEHO CCC[C@H](N)C(=O)NCC[NH2+]C 308416116 409718532 /nfs/dbraw/zinc/71/85/32/409718532.db2.gz QWMGXNQZVUOYPL-ZETCQYMHSA-N 1 3 173.260 -0.551 10 0 ABAEHO CCC[C@H](N)C(=O)NC[C@H](C)[NH3+] 308415688 409718948 /nfs/dbraw/zinc/71/89/48/409718948.db2.gz QTFKJFHETKMCQZ-BQBZGAKWSA-N 1 3 173.260 -0.423 10 0 ABAEHO CC[C@H](N)C(=O)NCC[C@@H](C)[NH3+] 308403762 409719137 /nfs/dbraw/zinc/71/91/37/409719137.db2.gz KFLLNFQQQBWODL-RQJHMYQMSA-N 1 3 173.260 -0.423 10 0 ABAEHO CC[C@H](N)C(=O)NC[C@H](C)[NH2+]C 308405358 409719589 /nfs/dbraw/zinc/71/95/89/409719589.db2.gz LJRIKLCUZZLBRQ-BQBZGAKWSA-N 1 3 173.260 -0.552 10 0 ABAEHO CCC[C@H](N)C(=O)NC[C@@H](C)[NH3+] 308415909 409719658 /nfs/dbraw/zinc/71/96/58/409719658.db2.gz QTFKJFHETKMCQZ-RQJHMYQMSA-N 1 3 173.260 -0.423 10 0 ABAEHO CCC[C@@H](N)C(=O)NCC[NH2+]C 308416111 409719925 /nfs/dbraw/zinc/71/99/25/409719925.db2.gz QWMGXNQZVUOYPL-SSDOTTSWSA-N 1 3 173.260 -0.551 10 0 ABAEHO CC[C@H](N)C(=O)NC[C@@H](C)[NH2+]C 308405361 409720182 /nfs/dbraw/zinc/72/01/82/409720182.db2.gz LJRIKLCUZZLBRQ-RQJHMYQMSA-N 1 3 173.260 -0.552 10 0 ABAEHO CC[C@@H](N)C(=O)NCC[C@@H](C)[NH3+] 308403761 409720625 /nfs/dbraw/zinc/72/06/25/409720625.db2.gz KFLLNFQQQBWODL-RNFRBKRXSA-N 1 3 173.260 -0.423 10 0 ABAEHO COC[C@@H](C)C[N@H+](C)C[C@@H](O)CN 308426876 409722635 /nfs/dbraw/zinc/72/26/35/409722635.db2.gz XLXWWZXISYEFFO-IUCAKERBSA-N 1 3 190.287 -0.480 10 0 ABAEHO COC[C@@H](C)C[N@@H+](C)C[C@@H](O)CN 308426876 409722638 /nfs/dbraw/zinc/72/26/38/409722638.db2.gz XLXWWZXISYEFFO-IUCAKERBSA-N 1 3 190.287 -0.480 10 0 ABAEHO COC[C@@H](C)CN(C)C[C@@H](O)C[NH3+] 308426876 409722645 /nfs/dbraw/zinc/72/26/45/409722645.db2.gz XLXWWZXISYEFFO-IUCAKERBSA-N 1 3 190.287 -0.480 10 0 ABAEHO COC[C@H](C)C[N@H+](C)C[C@@H](O)CN 308426874 409723688 /nfs/dbraw/zinc/72/36/88/409723688.db2.gz XLXWWZXISYEFFO-BDAKNGLRSA-N 1 3 190.287 -0.480 10 0 ABAEHO COC[C@H](C)C[N@@H+](C)C[C@@H](O)CN 308426874 409723693 /nfs/dbraw/zinc/72/36/93/409723693.db2.gz XLXWWZXISYEFFO-BDAKNGLRSA-N 1 3 190.287 -0.480 10 0 ABAEHO COC[C@H](C)CN(C)C[C@@H](O)C[NH3+] 308426874 409723701 /nfs/dbraw/zinc/72/37/01/409723701.db2.gz XLXWWZXISYEFFO-BDAKNGLRSA-N 1 3 190.287 -0.480 10 0 ABAEHO CNCC(=O)N[C@H]1CCC[C@@H]1C[NH3+] 308495708 409725849 /nfs/dbraw/zinc/72/58/49/409725849.db2.gz AACDZQAJDZSYTG-SFYZADRCSA-N 1 3 185.271 -0.551 10 0 ABAEHO CNCC(=O)N[C@@H]1CCC[C@H]1C[NH3+] 308495707 409725926 /nfs/dbraw/zinc/72/59/26/409725926.db2.gz AACDZQAJDZSYTG-JGVFFNPUSA-N 1 3 185.271 -0.551 10 0 ABAEHO CNCC(=O)NCC[C@H]1CCC[NH2+]1 308505726 409726360 /nfs/dbraw/zinc/72/63/60/409726360.db2.gz DYIGQBVJYTWDAH-MRVPVSSYSA-N 1 3 185.271 -0.536 10 0 ABAEHO CNCC(=O)N[C@H]1CCC[C@H]1C[NH3+] 308495709 409727140 /nfs/dbraw/zinc/72/71/40/409727140.db2.gz AACDZQAJDZSYTG-YUMQZZPRSA-N 1 3 185.271 -0.551 10 0 ABAEHO CNCC(=O)N[C@@H]1CCC[C@@H]1C[NH3+] 308495706 409727328 /nfs/dbraw/zinc/72/73/28/409727328.db2.gz AACDZQAJDZSYTG-HTQZYQBOSA-N 1 3 185.271 -0.551 10 0 ABAEHO CC(C)[C@H](N)C(=O)NCC[C@@H](C)[NH3+] 308508353 409729880 /nfs/dbraw/zinc/72/98/80/409729880.db2.gz JPVVSOKMIZDUMJ-SFYZADRCSA-N 1 3 187.287 -0.177 10 0 ABAEHO CC(C)[C@@H](N)C(=O)NCC[C@@H](C)[NH3+] 308508347 409729937 /nfs/dbraw/zinc/72/99/37/409729937.db2.gz JPVVSOKMIZDUMJ-HTQZYQBOSA-N 1 3 187.287 -0.177 10 0 ABAEHO CC1(CNC[C@H]2C[NH2+]C[C@@H]2O)CC1 308513936 409730531 /nfs/dbraw/zinc/73/05/31/409730531.db2.gz LZIVTJUBKYQZEU-BDAKNGLRSA-N 1 3 184.283 -0.044 10 0 ABAEHO CC1(CNC[C@@H]2C[NH2+]C[C@H]2O)CC1 308513938 409730585 /nfs/dbraw/zinc/73/05/85/409730585.db2.gz LZIVTJUBKYQZEU-DTWKUNHWSA-N 1 3 184.283 -0.044 10 0 ABAEHO CC1(CNC[C@@H]2C[NH2+]C[C@@H]2O)CC1 308513940 409730913 /nfs/dbraw/zinc/73/09/13/409730913.db2.gz LZIVTJUBKYQZEU-IUCAKERBSA-N 1 3 184.283 -0.044 10 0 ABAEHO NC1(C(=O)NCC[NH3+])CC2(CCC2)C1 662390929 409730928 /nfs/dbraw/zinc/73/09/28/409730928.db2.gz TWKYSFRBKDMACK-UHFFFAOYSA-N 1 3 197.282 -0.277 10 0 ABAEHO C[NH2+][C@H](C)CNC(=O)CNC1CC1 308514542 409731106 /nfs/dbraw/zinc/73/11/06/409731106.db2.gz MJLRBGVDXOFHHA-SSDOTTSWSA-N 1 3 185.271 -0.538 10 0 ABAEHO C[NH2+][C@@H](C)CNC(=O)CNC1CC1 308514544 409731284 /nfs/dbraw/zinc/73/12/84/409731284.db2.gz MJLRBGVDXOFHHA-ZETCQYMHSA-N 1 3 185.271 -0.538 10 0 ABAEHO [NH3+]CCNC(=O)C1(NC2CC2)CCC1 662389149 409731313 /nfs/dbraw/zinc/73/13/13/409731313.db2.gz CRANILXNEUHTMS-UHFFFAOYSA-N 1 3 197.282 -0.264 10 0 ABAEHO C[C@@H]1C[C@@H]1CNC[C@@H]1C[NH2+]C[C@@H]1O 308539955 409732602 /nfs/dbraw/zinc/73/26/02/409732602.db2.gz ICRUYNJWICHQOU-KYXWUPHJSA-N 1 3 184.283 -0.188 10 0 ABAEHO NC(C(=O)NCCC[NH3+])C(F)(F)F 308524112 409732765 /nfs/dbraw/zinc/73/27/65/409732765.db2.gz QEKQYRCLEQJLCM-BYPYZUCNSA-N 1 3 199.176 -0.659 10 0 ABAEHO C[C@@H]1C[C@@H]1CNC[C@H]1C[NH2+]C[C@H]1O 308539107 409733064 /nfs/dbraw/zinc/73/30/64/409733064.db2.gz ICRUYNJWICHQOU-DOLQZWNJSA-N 1 3 184.283 -0.188 10 0 ABAEHO C[C@@H]1C[C@@H]1CNC[C@@H]1C[NH2+]C[C@H]1O 308539958 409733998 /nfs/dbraw/zinc/73/39/98/409733998.db2.gz ICRUYNJWICHQOU-ZYUZMQFOSA-N 1 3 184.283 -0.188 10 0 ABAEHO NC(C(=O)NCCC[NH3+])C(F)(F)F 308524114 409734229 /nfs/dbraw/zinc/73/42/29/409734229.db2.gz QEKQYRCLEQJLCM-SCSAIBSYSA-N 1 3 199.176 -0.659 10 0 ABAEHO C[C@@H]1C[C@@H]1CNC[C@H]1C[NH2+]C[C@@H]1O 308539953 409734510 /nfs/dbraw/zinc/73/45/10/409734510.db2.gz ICRUYNJWICHQOU-IMSYWVGJSA-N 1 3 184.283 -0.188 10 0 ABAEHO CC(C)(N)C(=O)N[C@H](C[NH3+])C1CC1 308584564 409735966 /nfs/dbraw/zinc/73/59/66/409735966.db2.gz RBWCAVXTVWCLIP-SSDOTTSWSA-N 1 3 185.271 -0.423 10 0 ABAEHO CC(C)(N)C(=O)N[C@@H](C[NH3+])C1CC1 308584568 409736079 /nfs/dbraw/zinc/73/60/79/409736079.db2.gz RBWCAVXTVWCLIP-ZETCQYMHSA-N 1 3 185.271 -0.423 10 0 ABAEHO CCC[C@@H](N)C(=O)NCC[NH2+]CC 308571296 409736534 /nfs/dbraw/zinc/73/65/34/409736534.db2.gz KKWIKJONMPDGRK-MRVPVSSYSA-N 1 3 187.287 -0.161 10 0 ABAEHO CCC[C@H](N)C(=O)NCC(C)(C)[NH3+] 308638426 409742409 /nfs/dbraw/zinc/74/24/09/409742409.db2.gz DBOPFAANYZKECL-ZETCQYMHSA-N 1 3 187.287 -0.033 10 0 ABAEHO CC1(C)CN[C@H]1C(=O)NCCC[NH3+] 308641468 409742490 /nfs/dbraw/zinc/74/24/90/409742490.db2.gz DYYHMDJIVKHEJG-ZETCQYMHSA-N 1 3 185.271 -0.551 10 0 ABAEHO C[NH2+][C@H](C)CNC(=O)[C@H](N)C(C)C 308645854 409742542 /nfs/dbraw/zinc/74/25/42/409742542.db2.gz HOJOXFKOIRQRFE-HTQZYQBOSA-N 1 3 187.287 -0.306 10 0 ABAEHO CN[C@@H](C)C(=O)N[C@H]1C[NH2+]CC[C@H]1C 662553825 409742743 /nfs/dbraw/zinc/74/27/43/409742743.db2.gz MCVYHRYJZDLREJ-VGMNWLOBSA-N 1 3 199.298 -0.292 10 0 ABAEHO CCC[C@H](N)C(=O)NC(C)(C)C[NH3+] 308642991 409742884 /nfs/dbraw/zinc/74/28/84/409742884.db2.gz FUTOCXZNZRVLBZ-ZETCQYMHSA-N 1 3 187.287 -0.033 10 0 ABAEHO CC1(C)CN[C@@H]1C(=O)NCCC[NH3+] 308641467 409742928 /nfs/dbraw/zinc/74/29/28/409742928.db2.gz DYYHMDJIVKHEJG-SSDOTTSWSA-N 1 3 185.271 -0.551 10 0 ABAEHO CN[C@@H](C)C(=O)N[C@H]1CC[NH2+]C[C@H]1C 662558655 409742944 /nfs/dbraw/zinc/74/29/44/409742944.db2.gz XOYKERGFENHXGW-VGMNWLOBSA-N 1 3 199.298 -0.292 10 0 ABAEHO CCC[C@@H](N)C(=O)NCC(C)(C)[NH3+] 308638425 409743065 /nfs/dbraw/zinc/74/30/65/409743065.db2.gz DBOPFAANYZKECL-SSDOTTSWSA-N 1 3 187.287 -0.033 10 0 ABAEHO CN[C@@H](C)C(=O)N[C@@H]1CC[NH2+]C[C@@H]1C 662558656 409743417 /nfs/dbraw/zinc/74/34/17/409743417.db2.gz XOYKERGFENHXGW-XHNCKOQMSA-N 1 3 199.298 -0.292 10 0 ABAEHO C[NH2+][C@@H](C)CNC(=O)[C@H](N)C(C)C 308645855 409743467 /nfs/dbraw/zinc/74/34/67/409743467.db2.gz HOJOXFKOIRQRFE-JGVFFNPUSA-N 1 3 187.287 -0.306 10 0 ABAEHO CN[C@@H](C)C(=O)N[C@@H]1C[NH2+]CC[C@@H]1C 662553826 409743540 /nfs/dbraw/zinc/74/35/40/409743540.db2.gz MCVYHRYJZDLREJ-XHNCKOQMSA-N 1 3 199.298 -0.292 10 0 ABAEHO CN[C@@H](C)C(=O)N[C@H]1C[NH2+]CC[C@@H]1C 662553823 409744157 /nfs/dbraw/zinc/74/41/57/409744157.db2.gz MCVYHRYJZDLREJ-CIUDSAMLSA-N 1 3 199.298 -0.292 10 0 ABAEHO CN[C@@H](C)C(=O)N[C@@H]1C[NH2+]CC[C@H]1C 662553824 409744219 /nfs/dbraw/zinc/74/42/19/409744219.db2.gz MCVYHRYJZDLREJ-HRDYMLBCSA-N 1 3 199.298 -0.292 10 0 ABAEHO CN[C@@H](C)C(=O)N[C@@H]1CC[NH2+]C[C@H]1C 662558653 409744231 /nfs/dbraw/zinc/74/42/31/409744231.db2.gz XOYKERGFENHXGW-HRDYMLBCSA-N 1 3 199.298 -0.292 10 0 ABAEHO CN[C@@H](C)C(=O)N[C@H]1CC[NH2+]C[C@@H]1C 662558652 409744306 /nfs/dbraw/zinc/74/43/06/409744306.db2.gz XOYKERGFENHXGW-CIUDSAMLSA-N 1 3 199.298 -0.292 10 0 ABAEHO CCC[C@@H](N)C(=O)NCC[C@@H](C)[NH3+] 308642645 409744826 /nfs/dbraw/zinc/74/48/26/409744826.db2.gz FPCORICHXUTFFX-HTQZYQBOSA-N 1 3 187.287 -0.033 10 0 ABAEHO CCC[C@@H](N)C(=O)NC(C)(C)C[NH3+] 308642990 409744858 /nfs/dbraw/zinc/74/48/58/409744858.db2.gz FUTOCXZNZRVLBZ-SSDOTTSWSA-N 1 3 187.287 -0.033 10 0 ABAEHO CN[C@@H](C)C(=O)N[C@H](C)[C@H](C)[NH3+] 662568845 409745300 /nfs/dbraw/zinc/74/53/00/409745300.db2.gz VMNBJHVZZBVERS-XVMARJQXSA-N 1 3 173.260 -0.554 10 0 ABAEHO CN[C@@H](C)C(=O)N[C@@H](C)[C@H](C)[NH3+] 662568842 409745783 /nfs/dbraw/zinc/74/57/83/409745783.db2.gz VMNBJHVZZBVERS-ACZMJKKPSA-N 1 3 173.260 -0.554 10 0 ABAEHO CC[C@@H](C)[C@@H](N)C(=O)N[C@H](C)C[NH3+] 308649889 409746737 /nfs/dbraw/zinc/74/67/37/409746737.db2.gz JPOQAHBVXHEUPH-BWZBUEFSSA-N 1 3 187.287 -0.177 10 0 ABAEHO CCC[C@@H](N)C(=O)NC[C@@H](C)C[NH3+] 308652392 409746774 /nfs/dbraw/zinc/74/67/74/409746774.db2.gz LMAVOULCVJOCCF-JGVFFNPUSA-N 1 3 187.287 -0.175 10 0 ABAEHO CN[C@@H](C)C(=O)N[C@H](C)[C@@H](C)[NH3+] 662568843 409746821 /nfs/dbraw/zinc/74/68/21/409746821.db2.gz VMNBJHVZZBVERS-QYNIQEEDSA-N 1 3 173.260 -0.554 10 0 ABAEHO CCC[C@H](N)C(=O)NC[C@@H](C)C[NH3+] 308652394 409746909 /nfs/dbraw/zinc/74/69/09/409746909.db2.gz LMAVOULCVJOCCF-YUMQZZPRSA-N 1 3 187.287 -0.175 10 0 ABAEHO CCC[C@H](N)C(=O)NC[C@H](C)C[NH3+] 308652393 409747011 /nfs/dbraw/zinc/74/70/11/409747011.db2.gz LMAVOULCVJOCCF-SFYZADRCSA-N 1 3 187.287 -0.175 10 0 ABAEHO CN[C@@H](C)C(=O)N[C@@H](C)[C@@H](C)[NH3+] 662568844 409747100 /nfs/dbraw/zinc/74/71/00/409747100.db2.gz VMNBJHVZZBVERS-VQVTYTSYSA-N 1 3 173.260 -0.554 10 0 ABAEHO C[NH2+]CCNC(=O)C(N)C(F)(F)F 308654859 409747548 /nfs/dbraw/zinc/74/75/48/409747548.db2.gz NLHPEJWMEGWXKR-BYPYZUCNSA-N 1 3 199.176 -0.788 10 0 ABAEHO CCC[C@@H](N)C(=O)NC[C@H](C)C[NH3+] 308652391 409747928 /nfs/dbraw/zinc/74/79/28/409747928.db2.gz LMAVOULCVJOCCF-HTQZYQBOSA-N 1 3 187.287 -0.175 10 0 ABAEHO C[NH2+]CCNC(=O)C(N)C(F)(F)F 308654860 409748014 /nfs/dbraw/zinc/74/80/14/409748014.db2.gz NLHPEJWMEGWXKR-SCSAIBSYSA-N 1 3 199.176 -0.788 10 0 ABAEHO CC[C@H](C)[C@@H](N)C(=O)N[C@H](C)C[NH3+] 308649892 409748155 /nfs/dbraw/zinc/74/81/55/409748155.db2.gz JPOQAHBVXHEUPH-XLPZGREQSA-N 1 3 187.287 -0.177 10 0 ABAEHO CCC[C@@H](N)C(=O)NC[C@@H](C)[NH2+]C 308682850 409750224 /nfs/dbraw/zinc/75/02/24/409750224.db2.gz YEZYWNOHZKUHLS-HTQZYQBOSA-N 1 3 187.287 -0.162 10 0 ABAEHO CCC[C@@H](N)C(=O)NC[C@H](C)[NH2+]C 308682851 409751606 /nfs/dbraw/zinc/75/16/06/409751606.db2.gz YEZYWNOHZKUHLS-JGVFFNPUSA-N 1 3 187.287 -0.162 10 0 ABAEHO CC[C@H](N)C(=O)N1CC2CC1(C[NH3+])C2 662680547 409751970 /nfs/dbraw/zinc/75/19/70/409751970.db2.gz JASBDQKNGCWTPR-ZCUBBSJVSA-N 1 3 197.282 -0.327 10 0 ABAEHO CC(C)(N)C(=O)N1CC2CC1(C[NH3+])C2 662681254 409752099 /nfs/dbraw/zinc/75/20/99/409752099.db2.gz XOSPBAKHZJAQBS-UHFFFAOYSA-N 1 3 197.282 -0.327 10 0 ABAEHO CC[C@@H](N)C(=O)N1CC2CC1(C[NH3+])C2 662680546 409752161 /nfs/dbraw/zinc/75/21/61/409752161.db2.gz JASBDQKNGCWTPR-CCNFQMFXSA-N 1 3 197.282 -0.327 10 0 ABAEHO C[C@@H](N)C(=O)N1CC2CC1(C[NH3+])C2 662676459 409752225 /nfs/dbraw/zinc/75/22/25/409752225.db2.gz WJWGNIHPLZATOI-SXJRXYEXSA-N 1 3 183.255 -0.717 10 0 ABAEHO CNCC(=O)N1CC2CC1(C[NH3+])C2 662680192 409752292 /nfs/dbraw/zinc/75/22/92/409752292.db2.gz HHIQCGSXHGRTOT-UHFFFAOYSA-N 1 3 183.255 -0.845 10 0 ABAEHO CC(C)[C@H](N)C(=O)N[C@@H](C[NH3+])C1CC1 308833018 409752807 /nfs/dbraw/zinc/75/28/07/409752807.db2.gz KFHWFNMYHNXLGK-IUCAKERBSA-N 1 3 199.298 -0.177 10 0 ABAEHO CN[C@@H](C)C(=O)N1CC2CC1(C[NH3+])C2 662684607 409753091 /nfs/dbraw/zinc/75/30/91/409753091.db2.gz XACMTZWNBOEDAT-JEUQWKINSA-N 1 3 197.282 -0.456 10 0 ABAEHO C[C@H](N)C(=O)N1CC2CC1(C[NH3+])C2 662676458 409753325 /nfs/dbraw/zinc/75/33/25/409753325.db2.gz WJWGNIHPLZATOI-PTNSZRNDSA-N 1 3 183.255 -0.717 10 0 ABAEHO CCC[C@H](N)C(=O)NC[C@H]1CCC[NH2+]1 308841897 409753335 /nfs/dbraw/zinc/75/33/35/409753335.db2.gz KLECSMANYOMXNU-BDAKNGLRSA-N 1 3 199.298 -0.018 10 0 ABAEHO CC(C)[C@@H](N)C(=O)NC[C@@H]1CC[NH2+]C1 308834743 409753376 /nfs/dbraw/zinc/75/33/76/409753376.db2.gz KTAQSZIZLFYJCA-RKDXNWHRSA-N 1 3 199.298 -0.305 10 0 ABAEHO CC(C)[C@H](N)C(=O)NC[C@@H]1CC[NH2+]C1 308834740 409753414 /nfs/dbraw/zinc/75/34/14/409753414.db2.gz KTAQSZIZLFYJCA-BDAKNGLRSA-N 1 3 199.298 -0.305 10 0 ABAEHO CC(C)[C@@H](N)C(=O)N[C@@H](C[NH3+])C1CC1 308833017 409753465 /nfs/dbraw/zinc/75/34/65/409753465.db2.gz KFHWFNMYHNXLGK-DTWKUNHWSA-N 1 3 199.298 -0.177 10 0 ABAEHO CC(C)[C@@H](N)C(=O)NC[C@H]1CC[NH2+]C1 308834741 409753586 /nfs/dbraw/zinc/75/35/86/409753586.db2.gz KTAQSZIZLFYJCA-DTWKUNHWSA-N 1 3 199.298 -0.305 10 0 ABAEHO CCC[C@@H](N)C(=O)NC[C@H]1CCC[NH2+]1 308841900 409753757 /nfs/dbraw/zinc/75/37/57/409753757.db2.gz KLECSMANYOMXNU-RKDXNWHRSA-N 1 3 199.298 -0.018 10 0 ABAEHO CC(C)[C@H](N)C(=O)NC[C@H]1CC[NH2+]C1 308834742 409753998 /nfs/dbraw/zinc/75/39/98/409753998.db2.gz KTAQSZIZLFYJCA-IUCAKERBSA-N 1 3 199.298 -0.305 10 0 ABAEHO CCC[C@@H](N)C(=O)NC[C@@H]1CCC[NH2+]1 308841898 409754152 /nfs/dbraw/zinc/75/41/52/409754152.db2.gz KLECSMANYOMXNU-DTWKUNHWSA-N 1 3 199.298 -0.018 10 0 ABAEHO CC(C)[C@H](N)C(=O)N[C@H](C[NH3+])C1CC1 308833016 409754287 /nfs/dbraw/zinc/75/42/87/409754287.db2.gz KFHWFNMYHNXLGK-BDAKNGLRSA-N 1 3 199.298 -0.177 10 0 ABAEHO CC(C)[C@@H](N)C(=O)N[C@H](C[NH3+])C1CC1 308833020 409754332 /nfs/dbraw/zinc/75/43/32/409754332.db2.gz KFHWFNMYHNXLGK-RKDXNWHRSA-N 1 3 199.298 -0.177 10 0 ABAEHO CN[C@@H](C)C(=O)NCC12CC(C[NH2+]1)C2 662716097 409754673 /nfs/dbraw/zinc/75/46/73/409754673.db2.gz ZIQSKSZZPLVHOP-JEUQWKINSA-N 1 3 197.282 -0.538 10 0 ABAEHO CNCC(=O)NCC[C@@H]([NH3+])C(C)C 662729378 409754726 /nfs/dbraw/zinc/75/47/26/409754726.db2.gz OZNAMOQZTUOSGS-MRVPVSSYSA-N 1 3 187.287 -0.305 10 0 ABAEHO CCC[C@H](N)C(=O)NC[C@@H]1CCC[NH2+]1 308841899 409754925 /nfs/dbraw/zinc/75/49/25/409754925.db2.gz KLECSMANYOMXNU-IUCAKERBSA-N 1 3 199.298 -0.018 10 0 ABAEHO CC[C@H](N)C(=O)NCC12CC(C[NH2+]1)C2 662719030 409755011 /nfs/dbraw/zinc/75/50/11/409755011.db2.gz VHMKNFVPZHIGTA-ZCUBBSJVSA-N 1 3 197.282 -0.408 10 0 ABAEHO C[C@H](N)C(=O)NCC12CC(C[NH2+]1)C2 662717934 409755084 /nfs/dbraw/zinc/75/50/84/409755084.db2.gz FBXTXFPTLAHXQN-PTNSZRNDSA-N 1 3 183.255 -0.798 10 0 ABAEHO C[C@@H](N)C(=O)NCC12CC(C[NH2+]1)C2 662717935 409755122 /nfs/dbraw/zinc/75/51/22/409755122.db2.gz FBXTXFPTLAHXQN-SXJRXYEXSA-N 1 3 183.255 -0.798 10 0 ABAEHO CC(C)[C@H]([NH3+])CCNC(=O)[C@H](C)N 662723149 409755239 /nfs/dbraw/zinc/75/52/39/409755239.db2.gz FKPHVTWKZSVPQT-JGVFFNPUSA-N 1 3 187.287 -0.177 10 0 ABAEHO CNCC(=O)NCC12CC(C[NH2+]1)C2 662717874 409755284 /nfs/dbraw/zinc/75/52/84/409755284.db2.gz DIZZWGRDXRWATQ-UHFFFAOYSA-N 1 3 183.255 -0.926 10 0 ABAEHO CC(C)(N)C(=O)NCC12CC(C[NH2+]1)C2 662718163 409755606 /nfs/dbraw/zinc/75/56/06/409755606.db2.gz HIIALCONPSYILP-UHFFFAOYSA-N 1 3 197.282 -0.408 10 0 ABAEHO CC(C)[C@H]([NH3+])CCNC(=O)[C@@H](C)N 662723148 409756016 /nfs/dbraw/zinc/75/60/16/409756016.db2.gz FKPHVTWKZSVPQT-HTQZYQBOSA-N 1 3 187.287 -0.177 10 0 ABAEHO CC[C@@H](N)C(=O)NCC12CC(C[NH2+]1)C2 662719029 409756070 /nfs/dbraw/zinc/75/60/70/409756070.db2.gz VHMKNFVPZHIGTA-CCNFQMFXSA-N 1 3 197.282 -0.408 10 0 ABAEHO C[NH2+][C@H](C)CNC(=O)[C@@H]1CCCCN1 308883089 409756294 /nfs/dbraw/zinc/75/62/94/409756294.db2.gz RHCOJFSNBVLIHK-BDAKNGLRSA-N 1 3 199.298 -0.147 10 0 ABAEHO C[NH2+][C@@H](C)CNC(=O)[C@@H]1CCCCN1 308883095 409756620 /nfs/dbraw/zinc/75/66/20/409756620.db2.gz RHCOJFSNBVLIHK-IUCAKERBSA-N 1 3 199.298 -0.147 10 0 ABAEHO CNCC(=O)N(C)[C@@H]1CCC[NH2+]CC1 308877208 409757276 /nfs/dbraw/zinc/75/72/76/409757276.db2.gz NZWVUBBSQLNUKL-SECBINFHSA-N 1 3 199.298 -0.194 10 0 ABAEHO CCC[C@@H](N)C(=O)NC1CC[NH2+]CC1 308852818 409757346 /nfs/dbraw/zinc/75/73/46/409757346.db2.gz OZXZRNPWWOOBSX-SECBINFHSA-N 1 3 199.298 -0.018 10 0 ABAEHO CNCC(=O)N(C)[C@H]1CCC[NH2+]CC1 308877213 409757569 /nfs/dbraw/zinc/75/75/69/409757569.db2.gz NZWVUBBSQLNUKL-VIFPVBQESA-N 1 3 199.298 -0.194 10 0 ABAEHO C[NH2+][C@H](C)CNC(=O)[C@H]1CCCCN1 308883097 409757586 /nfs/dbraw/zinc/75/75/86/409757586.db2.gz RHCOJFSNBVLIHK-RKDXNWHRSA-N 1 3 199.298 -0.147 10 0 ABAEHO C[NH2+][C@@H](C)CNC(=O)[C@H]1CCCCN1 308883092 409757827 /nfs/dbraw/zinc/75/78/27/409757827.db2.gz RHCOJFSNBVLIHK-DTWKUNHWSA-N 1 3 199.298 -0.147 10 0 ABAEHO CCC[C@H](N)C(=O)N(C)[C@H]1CC[NH2+]C1 308896111 409758247 /nfs/dbraw/zinc/75/82/47/409758247.db2.gz ZKQMIHHQFHFRGH-IUCAKERBSA-N 1 3 199.298 -0.066 10 0 ABAEHO CCC[C@@H](N)C(=O)N(C)[C@@H]1CC[NH2+]C1 308896112 409758595 /nfs/dbraw/zinc/75/85/95/409758595.db2.gz ZKQMIHHQFHFRGH-RKDXNWHRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CCC[C@@H](N)C(=O)N[C@H]1CCC[NH2+]C1 308894267 409759081 /nfs/dbraw/zinc/75/90/81/409759081.db2.gz YVJPLHCJIFWGCN-DTWKUNHWSA-N 1 3 199.298 -0.018 10 0 ABAEHO CCC[C@@H](N)C(=O)NC[C@H]([NH3+])C1CC1 308925172 409759424 /nfs/dbraw/zinc/75/94/24/409759424.db2.gz DCRVSQHDWOSIGI-BDAKNGLRSA-N 1 3 199.298 -0.033 10 0 ABAEHO CCC[C@H](N)C(=O)N(C)[C@@H]1CC[NH2+]C1 308896109 409760005 /nfs/dbraw/zinc/76/00/05/409760005.db2.gz ZKQMIHHQFHFRGH-BDAKNGLRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CCN(CC)CC(=O)N[C@H](C)C[NH3+] 308930583 409760802 /nfs/dbraw/zinc/76/08/02/409760802.db2.gz FDQSKVCANHVVFC-MRVPVSSYSA-N 1 3 187.287 -0.208 10 0 ABAEHO CCC[C@@H](N)C(=O)N(C)[C@H]1CC[NH2+]C1 308896110 409761019 /nfs/dbraw/zinc/76/10/19/409761019.db2.gz ZKQMIHHQFHFRGH-DTWKUNHWSA-N 1 3 199.298 -0.066 10 0 ABAEHO NC1(C(=O)N2CC3CC2(C[NH3+])C3)CC1 662875097 409761058 /nfs/dbraw/zinc/76/10/58/409761058.db2.gz BOLFRYRRZATNAF-UHFFFAOYSA-N 1 3 195.266 -0.573 10 0 ABAEHO CCC[C@@H](N)C(=O)NC[C@@H]([NH3+])C1CC1 308925178 409761263 /nfs/dbraw/zinc/76/12/63/409761263.db2.gz DCRVSQHDWOSIGI-RKDXNWHRSA-N 1 3 199.298 -0.033 10 0 ABAEHO CCC[C@@H](N)C(=O)N[C@@H]1CCC[NH2+]C1 308894268 409761500 /nfs/dbraw/zinc/76/15/00/409761500.db2.gz YVJPLHCJIFWGCN-RKDXNWHRSA-N 1 3 199.298 -0.018 10 0 ABAEHO [NH3+]C[C@@H]1CCCN1C(=O)CNC1CC1 309008194 409762595 /nfs/dbraw/zinc/76/25/95/409762595.db2.gz QSGWAVJFXDYGJX-VIFPVBQESA-N 1 3 197.282 -0.312 10 0 ABAEHO CC[C@H](C)[C@@H](N)C(=O)NCC1C[NH2+]C1 308991033 409762674 /nfs/dbraw/zinc/76/26/74/409762674.db2.gz LDFXQRBBAIQZLT-IONNQARKSA-N 1 3 199.298 -0.305 10 0 ABAEHO CC[C@@H](C)[C@@H](N)C(=O)NCC1C[NH2+]C1 308991034 409762982 /nfs/dbraw/zinc/76/29/82/409762982.db2.gz LDFXQRBBAIQZLT-VXNVDRBHSA-N 1 3 199.298 -0.305 10 0 ABAEHO CC(C)[C@H]([NH3+])CCNC(=O)CN 662925182 409763116 /nfs/dbraw/zinc/76/31/16/409763116.db2.gz ONNNQBCMONBNPY-SSDOTTSWSA-N 1 3 173.260 -0.565 10 0 ABAEHO CCN(CC)CC(=O)NCCC[NH3+] 309010203 409763288 /nfs/dbraw/zinc/76/32/88/409763288.db2.gz ROKFFOGHEVZPSG-UHFFFAOYSA-N 1 3 187.287 -0.207 10 0 ABAEHO NC1(C(=O)NCC23CC(C[NH2+]2)C3)CC1 662924666 409763635 /nfs/dbraw/zinc/76/36/35/409763635.db2.gz GLEMEJPPPXHFOC-UHFFFAOYSA-N 1 3 195.266 -0.654 10 0 ABAEHO CC[C@H](N)C(=O)N[C@H]1CCC[C@@H]1C[NH3+] 309000258 409763808 /nfs/dbraw/zinc/76/38/08/409763808.db2.gz NWFBHKKFLQIIBM-VGMNWLOBSA-N 1 3 199.298 -0.033 10 0 ABAEHO CC[C@H](N)C(=O)N[C@H]1CCC[C@H]1C[NH3+] 309000256 409763881 /nfs/dbraw/zinc/76/38/81/409763881.db2.gz NWFBHKKFLQIIBM-CIUDSAMLSA-N 1 3 199.298 -0.033 10 0 ABAEHO CCC[C@H](N)C(=O)NCC[NH2+]C1CC1 309004084 409763965 /nfs/dbraw/zinc/76/39/65/409763965.db2.gz OZDGXNKHFWUCJD-VIFPVBQESA-N 1 3 199.298 -0.018 10 0 ABAEHO C[C@@H]([NH3+])CCNC(=O)[C@@H]1CCCCN1 308996698 409764056 /nfs/dbraw/zinc/76/40/56/409764056.db2.gz MULGTNTZFWHLAA-BDAKNGLRSA-N 1 3 199.298 -0.018 10 0 ABAEHO CC[C@H](N)C(=O)N[C@@H]1CCC[C@@H]1C[NH3+] 309000257 409764299 /nfs/dbraw/zinc/76/42/99/409764299.db2.gz NWFBHKKFLQIIBM-HRDYMLBCSA-N 1 3 199.298 -0.033 10 0 ABAEHO CC(C)[C@H]([NH3+])CCNC(=O)C1(N)CC1 662924599 409764326 /nfs/dbraw/zinc/76/43/26/409764326.db2.gz DCOKJHXVGZGCBF-MRVPVSSYSA-N 1 3 199.298 -0.033 10 0 ABAEHO CC[C@H](N)C(=O)N[C@@H]1CCC[C@H]1C[NH3+] 309000259 409764481 /nfs/dbraw/zinc/76/44/81/409764481.db2.gz NWFBHKKFLQIIBM-XHNCKOQMSA-N 1 3 199.298 -0.033 10 0 ABAEHO CCC[C@@H](N)C(=O)NCC[NH2+]C1CC1 309004083 409764945 /nfs/dbraw/zinc/76/49/45/409764945.db2.gz OZDGXNKHFWUCJD-SECBINFHSA-N 1 3 199.298 -0.018 10 0 ABAEHO CCC[C@H](N)C(=O)N1CC[C@@H]([NH2+]C)C1 309095339 409765975 /nfs/dbraw/zinc/76/59/75/409765975.db2.gz CNVILENHRACCEC-BDAKNGLRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CCC[C@H](N)C(=O)N[C@H]1CCC[NH2+]C1 309023823 409766089 /nfs/dbraw/zinc/76/60/89/409766089.db2.gz YVJPLHCJIFWGCN-IUCAKERBSA-N 1 3 199.298 -0.018 10 0 ABAEHO CC[C@@H](C)[C@@H](N)C(=O)N1CC[C@@H]([NH3+])C1 309020721 409766455 /nfs/dbraw/zinc/76/64/55/409766455.db2.gz WTBPPZSJMXYHHH-IWSPIJDZSA-N 1 3 199.298 -0.081 10 0 ABAEHO C[C@H]1[C@H]([NH3+])CCN1C(=O)CNC1CC1 309096331 409766491 /nfs/dbraw/zinc/76/64/91/409766491.db2.gz CYGQJNDZOWQTJR-IONNQARKSA-N 1 3 197.282 -0.314 10 0 ABAEHO CC[C@H](C)[C@@H](N)C(=O)N1CC[C@@H]([NH3+])C1 309020713 409766729 /nfs/dbraw/zinc/76/67/29/409766729.db2.gz WTBPPZSJMXYHHH-DJLDLDEBSA-N 1 3 199.298 -0.081 10 0 ABAEHO CCC[C@H](N)C(=O)N[C@@H]1CCC[NH2+]C1 309023822 409766961 /nfs/dbraw/zinc/76/69/61/409766961.db2.gz YVJPLHCJIFWGCN-BDAKNGLRSA-N 1 3 199.298 -0.018 10 0 ABAEHO C[C@@H]1[C@H]([NH3+])CCN1C(=O)CNC1CC1 309096332 409767093 /nfs/dbraw/zinc/76/70/93/409767093.db2.gz CYGQJNDZOWQTJR-VXNVDRBHSA-N 1 3 197.282 -0.314 10 0 ABAEHO C[C@@H]1[C@@H]([NH3+])CCN1C(=O)CNC1CC1 309096329 409767850 /nfs/dbraw/zinc/76/78/50/409767850.db2.gz CYGQJNDZOWQTJR-APPZFPTMSA-N 1 3 197.282 -0.314 10 0 ABAEHO CCC[C@@H](N)C(=O)N1CC[C@@H]([NH2+]C)C1 309095342 409768208 /nfs/dbraw/zinc/76/82/08/409768208.db2.gz CNVILENHRACCEC-RKDXNWHRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CCC[C@@H](N)C(=O)N1CC[C@H]([NH2+]C)C1 309095340 409768568 /nfs/dbraw/zinc/76/85/68/409768568.db2.gz CNVILENHRACCEC-DTWKUNHWSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@H]1[C@@H]([NH3+])CCN1C(=O)CNC1CC1 309096330 409768240 /nfs/dbraw/zinc/76/82/40/409768240.db2.gz CYGQJNDZOWQTJR-CBAPKCEASA-N 1 3 197.282 -0.314 10 0 ABAEHO CCC[C@@H](N)C(=O)NC[C@@H]1CC[NH2+]C1 309022965 409768323 /nfs/dbraw/zinc/76/83/23/409768323.db2.gz YIXUQOQORDIDFM-RKDXNWHRSA-N 1 3 199.298 -0.161 10 0 ABAEHO CCC[C@@H](N)C(=O)NC[C@H]1CC[NH2+]C1 309022964 409768339 /nfs/dbraw/zinc/76/83/39/409768339.db2.gz YIXUQOQORDIDFM-DTWKUNHWSA-N 1 3 199.298 -0.161 10 0 ABAEHO CCC[C@H](N)C(=O)N1CC[C@H]([NH2+]C)C1 309095341 409768625 /nfs/dbraw/zinc/76/86/25/409768625.db2.gz CNVILENHRACCEC-IUCAKERBSA-N 1 3 199.298 -0.066 10 0 ABAEHO CCC[C@H](N)C(=O)N1CC[C@H](C[NH3+])C1 309115505 409769620 /nfs/dbraw/zinc/76/96/20/409769620.db2.gz LJEMMDNXCNFLDK-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO CCC[C@@H](N)C(=O)N1CC[C@@H](C[NH3+])C1 309115506 409770523 /nfs/dbraw/zinc/77/05/23/409770523.db2.gz LJEMMDNXCNFLDK-DTWKUNHWSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H]([NH3+])CCNC(=O)[C@H]1CCCCN1 309119127 409770899 /nfs/dbraw/zinc/77/08/99/409770899.db2.gz MULGTNTZFWHLAA-RKDXNWHRSA-N 1 3 199.298 -0.018 10 0 ABAEHO CCC[C@@H](N)C(=O)N1CC[C@H](C[NH3+])C1 309115508 409772184 /nfs/dbraw/zinc/77/21/84/409772184.db2.gz LJEMMDNXCNFLDK-RKDXNWHRSA-N 1 3 199.298 -0.079 10 0 ABAEHO CCC[C@H](N)C(=O)N1CC[C@@H](C[NH3+])C1 309115507 409772200 /nfs/dbraw/zinc/77/22/00/409772200.db2.gz LJEMMDNXCNFLDK-IUCAKERBSA-N 1 3 199.298 -0.079 10 0 ABAEHO CCN(CC)CC(=O)NCC1C[NH2+]C1 309660805 409774007 /nfs/dbraw/zinc/77/40/07/409774007.db2.gz XSMJPKYGLPZNRE-UHFFFAOYSA-N 1 3 199.298 -0.336 10 0 ABAEHO O=C(NCCN1CCCC1)[C@H]1CC[NH2+]1 309528994 409774651 /nfs/dbraw/zinc/77/46/51/409774651.db2.gz BOUXMKSHOKIRBG-SECBINFHSA-N 1 3 197.282 -0.440 10 0 ABAEHO CC(C)N(C)CC(=O)NCC1C[NH2+]C1 309528062 409775612 /nfs/dbraw/zinc/77/56/12/409775612.db2.gz BHWIVGKKBBXSRN-UHFFFAOYSA-N 1 3 199.298 -0.338 10 0 ABAEHO CCN(CC)CC(=O)N1CC[C@@H]([NH3+])C1 309655495 409775785 /nfs/dbraw/zinc/77/57/85/409775785.db2.gz YYKZGNIZAIFTEX-SECBINFHSA-N 1 3 199.298 -0.112 10 0 ABAEHO [NH3+]CCCN1CCOC2(CNC2)C1 663508985 409789366 /nfs/dbraw/zinc/78/93/66/409789366.db2.gz IJDIJPIQNWCHFG-UHFFFAOYSA-N 1 3 185.271 -0.991 10 0 ABAEHO CC(C)([NH3+])CN1CCOC2(CNC2)C1 663513581 409791945 /nfs/dbraw/zinc/79/19/45/409791945.db2.gz VFDWJLAJKXRSOW-UHFFFAOYSA-N 1 3 199.298 -0.602 10 0 ABAEHO CNCC(=O)NCC[C@@H](C)[NH3+] 379338385 409829654 /nfs/dbraw/zinc/82/96/54/409829654.db2.gz JGLFEMYEHZXQGE-ZCFIWIBFSA-N 1 3 159.233 -0.941 10 0 ABAEHO COC[C@@H](C)C[N@H+](C)C[C@H](O)CN 379359160 409831379 /nfs/dbraw/zinc/83/13/79/409831379.db2.gz XLXWWZXISYEFFO-DTWKUNHWSA-N 1 3 190.287 -0.480 10 0 ABAEHO COC[C@@H](C)C[N@@H+](C)C[C@H](O)CN 379359160 409831385 /nfs/dbraw/zinc/83/13/85/409831385.db2.gz XLXWWZXISYEFFO-DTWKUNHWSA-N 1 3 190.287 -0.480 10 0 ABAEHO COC[C@@H](C)CN(C)C[C@H](O)C[NH3+] 379359160 409831392 /nfs/dbraw/zinc/83/13/92/409831392.db2.gz XLXWWZXISYEFFO-DTWKUNHWSA-N 1 3 190.287 -0.480 10 0 ABAEHO COC[C@H](C)C[N@H+](C)C[C@H](O)CN 379359161 409831448 /nfs/dbraw/zinc/83/14/48/409831448.db2.gz XLXWWZXISYEFFO-RKDXNWHRSA-N 1 3 190.287 -0.480 10 0 ABAEHO COC[C@H](C)C[N@@H+](C)C[C@H](O)CN 379359161 409831453 /nfs/dbraw/zinc/83/14/53/409831453.db2.gz XLXWWZXISYEFFO-RKDXNWHRSA-N 1 3 190.287 -0.480 10 0 ABAEHO COC[C@H](C)CN(C)C[C@H](O)C[NH3+] 379359161 409831460 /nfs/dbraw/zinc/83/14/60/409831460.db2.gz XLXWWZXISYEFFO-RKDXNWHRSA-N 1 3 190.287 -0.480 10 0 ABAEHO CNCC(=O)N1CCC[C@H]1C[NH3+] 379355441 409832130 /nfs/dbraw/zinc/83/21/30/409832130.db2.gz ACDCBYVYEAZCCY-ZETCQYMHSA-N 1 3 171.244 -0.845 10 0 ABAEHO CCC[C@@H](N)C(=O)N[C@H](C)C[NH3+] 379354995 409833758 /nfs/dbraw/zinc/83/37/58/409833758.db2.gz KDPRESUCJKDIKH-RNFRBKRXSA-N 1 3 173.260 -0.423 10 0 ABAEHO CCC[C@@H](N)C(=O)N(C)[C@H](C)C[NH3+] 379574804 409853408 /nfs/dbraw/zinc/85/34/08/409853408.db2.gz KZBHICODVBMCII-HTQZYQBOSA-N 1 3 187.287 -0.081 10 0 ABAEHO C[C@@H]([NH3+])CNC(=O)C(N)C(F)(F)F 379580495 409851625 /nfs/dbraw/zinc/85/16/25/409851625.db2.gz YYGRRLKMNMXHIE-QWWZWVQMSA-N 1 3 199.176 -0.661 10 0 ABAEHO C[C@@H]([NH3+])CCNC(=O)CNC1CC1 379574189 409851966 /nfs/dbraw/zinc/85/19/66/409851966.db2.gz JVTMAFIOZQKREI-SSDOTTSWSA-N 1 3 185.271 -0.408 10 0 ABAEHO CCC[C@H](N)C(=O)N(C)[C@H](C)C[NH3+] 379574808 409852061 /nfs/dbraw/zinc/85/20/61/409852061.db2.gz KZBHICODVBMCII-SFYZADRCSA-N 1 3 187.287 -0.081 10 0 ABAEHO CCC[C@H](N)C(=O)N(C)[C@@H](C)C[NH3+] 379574809 409852554 /nfs/dbraw/zinc/85/25/54/409852554.db2.gz KZBHICODVBMCII-YUMQZZPRSA-N 1 3 187.287 -0.081 10 0 ABAEHO CCC[C@@H](N)C(=O)N(C)[C@@H](C)C[NH3+] 379574806 409852866 /nfs/dbraw/zinc/85/28/66/409852866.db2.gz KZBHICODVBMCII-JGVFFNPUSA-N 1 3 187.287 -0.081 10 0 ABAEHO C[C@H]([NH3+])CNC(=O)C(N)C(F)(F)F 379580492 409852930 /nfs/dbraw/zinc/85/29/30/409852930.db2.gz YYGRRLKMNMXHIE-IMJSIDKUSA-N 1 3 199.176 -0.661 10 0 ABAEHO C[C@@H]([NH3+])CNC(=O)C(N)C(F)(F)F 379580490 409853055 /nfs/dbraw/zinc/85/30/55/409853055.db2.gz YYGRRLKMNMXHIE-DMTCNVIQSA-N 1 3 199.176 -0.661 10 0 ABAEHO C[C@H]([NH3+])CNC(=O)C(N)C(F)(F)F 379580494 409853155 /nfs/dbraw/zinc/85/31/55/409853155.db2.gz YYGRRLKMNMXHIE-IUYQGCFVSA-N 1 3 199.176 -0.661 10 0 ABAEHO CCC[C@H](N)C(=O)NCC[C@@H](C)[NH3+] 379621230 409859058 /nfs/dbraw/zinc/85/90/58/409859058.db2.gz FPCORICHXUTFFX-SFYZADRCSA-N 1 3 187.287 -0.033 10 0 ABAEHO C[NH2+][C@H](C)CNC(=O)[C@@H](N)C(C)C 379598513 409855732 /nfs/dbraw/zinc/85/57/32/409855732.db2.gz HOJOXFKOIRQRFE-SFYZADRCSA-N 1 3 187.287 -0.306 10 0 ABAEHO CCC[C@@H](N)C(=O)N[C@H]1CC[NH2+]C1 379618864 409856137 /nfs/dbraw/zinc/85/61/37/409856137.db2.gz BXQSUBKAXJKIPL-JGVFFNPUSA-N 1 3 185.271 -0.408 10 0 ABAEHO C[C@H]1CN(C)C[C@@H]1N[C@H]1CC[NH2+]C1 665243555 409856161 /nfs/dbraw/zinc/85/61/61/409856161.db2.gz MPFFEHFXDBCZCF-GUBZILKMSA-N 1 3 183.299 -0.112 10 0 ABAEHO CCC[C@@H](N)C(=O)N[C@@H]1CC[NH2+]C1 379618672 409857431 /nfs/dbraw/zinc/85/74/31/409857431.db2.gz BXQSUBKAXJKIPL-HTQZYQBOSA-N 1 3 185.271 -0.408 10 0 ABAEHO CC[C@@H](N)C(=O)N1CCC[C@H]1C[NH3+] 379594376 409857443 /nfs/dbraw/zinc/85/74/43/409857443.db2.gz CPMJFRXPTAXNGQ-JGVFFNPUSA-N 1 3 185.271 -0.327 10 0 ABAEHO C[C@@H]1CN(C)C[C@H]1N[C@H]1CC[NH2+]C1 665243556 409857792 /nfs/dbraw/zinc/85/77/92/409857792.db2.gz MPFFEHFXDBCZCF-KXUCPTDWSA-N 1 3 183.299 -0.112 10 0 ABAEHO C[NH2+][C@@H](C)CNC(=O)[C@@H](N)C(C)C 379598514 409857797 /nfs/dbraw/zinc/85/77/97/409857797.db2.gz HOJOXFKOIRQRFE-YUMQZZPRSA-N 1 3 187.287 -0.306 10 0 ABAEHO C[C@H]1CN(C)C[C@H]1N[C@H]1CC[NH2+]C1 665243557 409857913 /nfs/dbraw/zinc/85/79/13/409857913.db2.gz MPFFEHFXDBCZCF-LPEHRKFASA-N 1 3 183.299 -0.112 10 0 ABAEHO C[C@@H]1CN(C)C[C@@H]1N[C@H]1CC[NH2+]C1 665243559 409858099 /nfs/dbraw/zinc/85/80/99/409858099.db2.gz MPFFEHFXDBCZCF-UTLUCORTSA-N 1 3 183.299 -0.112 10 0 ABAEHO CCC[C@H](N)C(=O)NCC[NH2+]CC 379626542 409860739 /nfs/dbraw/zinc/86/07/39/409860739.db2.gz KKWIKJONMPDGRK-QMMMGPOBSA-N 1 3 187.287 -0.161 10 0 ABAEHO CCC[C@H](N)C(=O)N[C@@H](C)CC[NH3+] 379645824 409862816 /nfs/dbraw/zinc/86/28/16/409862816.db2.gz YALKGEPQGDENCR-YUMQZZPRSA-N 1 3 187.287 -0.033 10 0 ABAEHO CCC[C@H](N)C(=O)N[C@H]1CC[NH2+]C1 379648725 409863287 /nfs/dbraw/zinc/86/32/87/409863287.db2.gz BXQSUBKAXJKIPL-YUMQZZPRSA-N 1 3 185.271 -0.408 10 0 ABAEHO CCC[C@@H](N)C(=O)N[C@H](C)CC[NH3+] 379645821 409863379 /nfs/dbraw/zinc/86/33/79/409863379.db2.gz YALKGEPQGDENCR-HTQZYQBOSA-N 1 3 187.287 -0.033 10 0 ABAEHO CCC[C@H](N)C(=O)N[C@@H]1CC[NH2+]C1 379648721 409863447 /nfs/dbraw/zinc/86/34/47/409863447.db2.gz BXQSUBKAXJKIPL-SFYZADRCSA-N 1 3 185.271 -0.408 10 0 ABAEHO CCC[C@H](N)C(=O)N[C@H](C)CC[NH3+] 379645823 409864082 /nfs/dbraw/zinc/86/40/82/409864082.db2.gz YALKGEPQGDENCR-SFYZADRCSA-N 1 3 187.287 -0.033 10 0 ABAEHO CCC[C@@H](N)C(=O)N[C@@H](C)CC[NH3+] 379645822 409864679 /nfs/dbraw/zinc/86/46/79/409864679.db2.gz YALKGEPQGDENCR-JGVFFNPUSA-N 1 3 187.287 -0.033 10 0 ABAEHO C[C@@H](C[C@@H](C)[NH3+])NC[C@@H]1CCC(=O)N1 665274390 409865264 /nfs/dbraw/zinc/86/52/64/409865264.db2.gz PHDHASMXIXKUOS-VGMNWLOBSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@@H](C[C@@H](C)N)[NH2+]C[C@@H]1CCC(=O)N1 665274390 409865268 /nfs/dbraw/zinc/86/52/68/409865268.db2.gz PHDHASMXIXKUOS-VGMNWLOBSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@H]([NH3+])C[C@@H](C)NC[C@@H]1CCC(=O)N1 665274391 409865449 /nfs/dbraw/zinc/86/54/49/409865449.db2.gz PHDHASMXIXKUOS-YIZRAAEISA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@H](N)C[C@@H](C)[NH2+]C[C@@H]1CCC(=O)N1 665274391 409865457 /nfs/dbraw/zinc/86/54/57/409865457.db2.gz PHDHASMXIXKUOS-YIZRAAEISA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@H]([NH3+])C[C@H](C)NC[C@@H]1CCC(=O)N1 665274388 409865619 /nfs/dbraw/zinc/86/56/19/409865619.db2.gz PHDHASMXIXKUOS-CIUDSAMLSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@H](N)C[C@H](C)[NH2+]C[C@@H]1CCC(=O)N1 665274388 409865622 /nfs/dbraw/zinc/86/56/22/409865622.db2.gz PHDHASMXIXKUOS-CIUDSAMLSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@@H]([NH3+])C[C@@H](C)NC[C@@H]1CCC(=O)N1 665274389 409866267 /nfs/dbraw/zinc/86/62/67/409866267.db2.gz PHDHASMXIXKUOS-HLTSFMKQSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[C@@H](N)C[C@@H](C)[NH2+]C[C@@H]1CCC(=O)N1 665274389 409866273 /nfs/dbraw/zinc/86/62/73/409866273.db2.gz PHDHASMXIXKUOS-HLTSFMKQSA-N 1 3 199.298 -0.020 10 0 ABAEHO C[NH2+][C@H](C)CNC(=O)[C@H]1NCC1(C)C 379976465 409870040 /nfs/dbraw/zinc/87/00/40/409870040.db2.gz DRSUVSIHWYPOFV-HTQZYQBOSA-N 1 3 199.298 -0.292 10 0 ABAEHO C[NH2+][C@@H](C)CNC(=O)[C@H]1NCC1(C)C 379976466 409870129 /nfs/dbraw/zinc/87/01/29/409870129.db2.gz DRSUVSIHWYPOFV-JGVFFNPUSA-N 1 3 199.298 -0.292 10 0 ABAEHO C[NH2+][C@H](C)CNC(=O)[C@@H]1NCC1(C)C 379976467 409870942 /nfs/dbraw/zinc/87/09/42/409870942.db2.gz DRSUVSIHWYPOFV-SFYZADRCSA-N 1 3 199.298 -0.292 10 0 ABAEHO C[NH2+][C@@H](C)CNC(=O)[C@@H]1NCC1(C)C 379976468 409871174 /nfs/dbraw/zinc/87/11/74/409871174.db2.gz DRSUVSIHWYPOFV-YUMQZZPRSA-N 1 3 199.298 -0.292 10 0 ABAEHO CCC[C@H](N)C(=O)NC1CC[NH2+]CC1 380114249 409871778 /nfs/dbraw/zinc/87/17/78/409871778.db2.gz OZXZRNPWWOOBSX-VIFPVBQESA-N 1 3 199.298 -0.018 10 0 ABAEHO CC[C@H](C)[C@@H](N)C(=O)N[C@H]1CC[NH2+]C1 380090959 409872026 /nfs/dbraw/zinc/87/20/26/409872026.db2.gz IVUINNRWJUYRCW-XHNCKOQMSA-N 1 3 199.298 -0.162 10 0 ABAEHO CC[C@H](C)[C@@H](N)C(=O)N[C@@H]1CC[NH2+]C1 380090957 409872091 /nfs/dbraw/zinc/87/20/91/409872091.db2.gz IVUINNRWJUYRCW-DJLDLDEBSA-N 1 3 199.298 -0.162 10 0 ABAEHO CCC[C@H](N)C(=O)N[C@@H](C[NH3+])C1CC1 380254337 409874301 /nfs/dbraw/zinc/87/43/01/409874301.db2.gz PXPRKYFHCZFKFP-IUCAKERBSA-N 1 3 199.298 -0.033 10 0 ABAEHO CCC[C@H](N)C(=O)N[C@H](C[NH3+])C1CC1 380254330 409874329 /nfs/dbraw/zinc/87/43/29/409874329.db2.gz PXPRKYFHCZFKFP-DTWKUNHWSA-N 1 3 199.298 -0.033 10 0 ABAEHO C[C@@H](N)C(=O)NCC[C@@H]1CCC[NH2+]C1 380169329 409875367 /nfs/dbraw/zinc/87/53/67/409875367.db2.gz DCDURJIUIOUZKZ-BDAKNGLRSA-N 1 3 199.298 -0.161 10 0 ABAEHO C[C@@H](N)C(=O)NCC[C@H]1CCC[NH2+]C1 380169343 409875857 /nfs/dbraw/zinc/87/58/57/409875857.db2.gz DCDURJIUIOUZKZ-RKDXNWHRSA-N 1 3 199.298 -0.161 10 0 ABAEHO CCN(CC)CC(=O)N1CC[C@H]([NH3+])C1 381283548 409877661 /nfs/dbraw/zinc/87/76/61/409877661.db2.gz YYKZGNIZAIFTEX-VIFPVBQESA-N 1 3 199.298 -0.112 10 0 ABAEHO CCC[C@@H](N)C(=O)N(C)CCC[NH3+] 381561971 409882824 /nfs/dbraw/zinc/88/28/24/409882824.db2.gz QVSYBFNRAZICBT-MRVPVSSYSA-N 1 3 187.287 -0.079 10 0 ABAEHO [NH3+]CCCNC(=O)[C@H]1C[C@H](F)CN1 382049709 409887355 /nfs/dbraw/zinc/88/73/55/409887355.db2.gz MFGVBCQFORDXJP-NKWVEPMBSA-N 1 3 189.234 -0.849 10 0 ABAEHO CN(CCNC(=O)[C@H]1CC[NH2+]1)C1CC1 384744405 409913368 /nfs/dbraw/zinc/91/33/68/409913368.db2.gz HPSILBUNSFDCEK-SECBINFHSA-N 1 3 197.282 -0.441 10 0 ABAEHO O[C@@H]1C[NH2+]C[C@H]1CNCC1CC1 388317259 409951456 /nfs/dbraw/zinc/95/14/56/409951456.db2.gz VQSOWRCPOPXPJS-RKDXNWHRSA-N 1 3 170.256 -0.434 10 0 ABAEHO O[C@H]1C[NH2+]C[C@@H]1CNCC1CC1 388317258 409951581 /nfs/dbraw/zinc/95/15/81/409951581.db2.gz VQSOWRCPOPXPJS-IUCAKERBSA-N 1 3 170.256 -0.434 10 0 ABAEHO O[C@@H]1C[NH2+]C[C@@H]1CNCC1CC1 388317256 409952368 /nfs/dbraw/zinc/95/23/68/409952368.db2.gz VQSOWRCPOPXPJS-DTWKUNHWSA-N 1 3 170.256 -0.434 10 0 ABAEHO O[C@H]1C[NH2+]C[C@H]1CNCC1CC1 388317254 409952919 /nfs/dbraw/zinc/95/29/19/409952919.db2.gz VQSOWRCPOPXPJS-BDAKNGLRSA-N 1 3 170.256 -0.434 10 0 ABAEHO C[C@H](C[NH3+])NC(=O)C(N)C(F)(F)F 389230347 409966071 /nfs/dbraw/zinc/96/60/71/409966071.db2.gz AXRNTSCNZMJELW-QWWZWVQMSA-N 1 3 199.176 -0.661 10 0 ABAEHO C[C@H](C[NH3+])NC(=O)C(N)C(F)(F)F 389230346 409966259 /nfs/dbraw/zinc/96/62/59/409966259.db2.gz AXRNTSCNZMJELW-DMTCNVIQSA-N 1 3 199.176 -0.661 10 0 ABAEHO CCC[C@H](N)C(=O)N(C)CCC[NH3+] 389279589 409968112 /nfs/dbraw/zinc/96/81/12/409968112.db2.gz QVSYBFNRAZICBT-QMMMGPOBSA-N 1 3 187.287 -0.079 10 0 ABAEHO CC[C@@H](C)[C@@H](N)C(=O)NCC[NH2+]C 389257483 409968574 /nfs/dbraw/zinc/96/85/74/409968574.db2.gz GUWBBXIQPAVLBJ-HTQZYQBOSA-N 1 3 187.287 -0.305 10 0 ABAEHO CC[C@H](C)[C@@H](N)C(=O)NCC[NH2+]C 389257484 409968830 /nfs/dbraw/zinc/96/88/30/409968830.db2.gz GUWBBXIQPAVLBJ-JGVFFNPUSA-N 1 3 187.287 -0.305 10 0 ABAEHO CC[C@H](C)[C@@H](N)C(=O)NC[C@@H](C)[NH3+] 389340965 409970842 /nfs/dbraw/zinc/97/08/42/409970842.db2.gz YEJOCBFGXCBPAW-XLPZGREQSA-N 1 3 187.287 -0.177 10 0 ABAEHO CC[C@H](C)[C@@H](N)C(=O)NC[C@H](C)[NH3+] 389340963 409971744 /nfs/dbraw/zinc/97/17/44/409971744.db2.gz YEJOCBFGXCBPAW-BIIVOSGPSA-N 1 3 187.287 -0.177 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@@H]1CCC[C@H]1C[NH3+] 389880348 409973296 /nfs/dbraw/zinc/97/32/96/409973296.db2.gz NWFBHKKFLQIIBM-DJLDLDEBSA-N 1 3 199.298 -0.033 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@@H]1CCC[C@@H]1C[NH3+] 389880350 409973356 /nfs/dbraw/zinc/97/33/56/409973356.db2.gz NWFBHKKFLQIIBM-IWSPIJDZSA-N 1 3 199.298 -0.033 10 0 ABAEHO CCC[C@H](N)C(=O)NC[C@H]1CC[NH2+]C1 389895132 409973507 /nfs/dbraw/zinc/97/35/07/409973507.db2.gz YIXUQOQORDIDFM-IUCAKERBSA-N 1 3 199.298 -0.161 10 0 ABAEHO CCC[C@H](N)C(=O)NC[C@H]([NH3+])C1CC1 389900990 409973766 /nfs/dbraw/zinc/97/37/66/409973766.db2.gz DCRVSQHDWOSIGI-IUCAKERBSA-N 1 3 199.298 -0.033 10 0 ABAEHO CNCC(=O)N(C1CC1)[C@@H]1CC[NH2+]C1 389908701 409973937 /nfs/dbraw/zinc/97/39/37/409973937.db2.gz IKCAKRIEJNPMOS-SECBINFHSA-N 1 3 197.282 -0.441 10 0 ABAEHO CC(C)N(C)CC(=O)NCCC[NH3+] 389879492 409974063 /nfs/dbraw/zinc/97/40/63/409974063.db2.gz NITYFKHBNBRNAL-UHFFFAOYSA-N 1 3 187.287 -0.208 10 0 ABAEHO CCC[C@H](N)C(=O)NC[C@@H]1CC[NH2+]C1 389895130 409974341 /nfs/dbraw/zinc/97/43/41/409974341.db2.gz YIXUQOQORDIDFM-BDAKNGLRSA-N 1 3 199.298 -0.161 10 0 ABAEHO CCC[C@H](N)C(=O)NC[C@@H]([NH3+])C1CC1 389900989 409974393 /nfs/dbraw/zinc/97/43/93/409974393.db2.gz DCRVSQHDWOSIGI-DTWKUNHWSA-N 1 3 199.298 -0.033 10 0 ABAEHO CC[C@H](C)[C@@H](N)C(=O)N1CC[C@H]([NH3+])C1 389892229 409974514 /nfs/dbraw/zinc/97/45/14/409974514.db2.gz WTBPPZSJMXYHHH-XHNCKOQMSA-N 1 3 199.298 -0.081 10 0 ABAEHO CCCN(C)CC(=O)NCCC[NH3+] 389960461 409974797 /nfs/dbraw/zinc/97/47/97/409974797.db2.gz VPRYOGDOKZDSTG-UHFFFAOYSA-N 1 3 187.287 -0.207 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@H]1CCC[C@H]1C[NH3+] 389880351 409975039 /nfs/dbraw/zinc/97/50/39/409975039.db2.gz NWFBHKKFLQIIBM-YIZRAAEISA-N 1 3 199.298 -0.033 10 0 ABAEHO CC[C@@H](C)[C@@H](N)C(=O)N1CC[C@H]([NH3+])C1 389892228 409975109 /nfs/dbraw/zinc/97/51/09/409975109.db2.gz WTBPPZSJMXYHHH-HRDYMLBCSA-N 1 3 199.298 -0.081 10 0 ABAEHO CNCC(=O)N(C1CC1)[C@H]1CC[NH2+]C1 389908702 409975144 /nfs/dbraw/zinc/97/51/44/409975144.db2.gz IKCAKRIEJNPMOS-VIFPVBQESA-N 1 3 197.282 -0.441 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@H]1CCC[C@@H]1C[NH3+] 389880349 409975211 /nfs/dbraw/zinc/97/52/11/409975211.db2.gz NWFBHKKFLQIIBM-HLTSFMKQSA-N 1 3 199.298 -0.033 10 0 ABAEHO C[NH2+]CCNC(=O)[C@H]1C[C@H](F)CN1 393917161 409994221 /nfs/dbraw/zinc/99/42/21/409994221.db2.gz LGUJMEYDFBTMKT-NKWVEPMBSA-N 1 3 189.234 -0.978 10 0 ABAEHO N[C@@H](C(=O)NCCC[NH3+])C1CCC1 399002605 410023167 /nfs/dbraw/zinc/02/31/67/410023167.db2.gz DRCSEZHYZZIQFB-MRVPVSSYSA-N 1 3 185.271 -0.421 10 0 ABAEHO N[C@H](C(=O)NCCC[NH3+])C1CCC1 399002606 410023859 /nfs/dbraw/zinc/02/38/59/410023859.db2.gz DRCSEZHYZZIQFB-QMMMGPOBSA-N 1 3 185.271 -0.421 10 0 ABAEHO C[C@H](N[C@H]1C[C@@H](C(N)=O)C1)C1C[NH2+]C1 650742600 410278365 /nfs/dbraw/zinc/27/83/65/410278365.db2.gz ADYHIEFYIBEQHS-ACLDMZEESA-N 1 3 197.282 -0.552 10 0 ABAEHO C[C@@H](N[C@H]1C[C@@H](C(N)=O)C1)C1C[NH2+]C1 650742605 410279844 /nfs/dbraw/zinc/27/98/44/410279844.db2.gz ADYHIEFYIBEQHS-BHNWBGBOSA-N 1 3 197.282 -0.552 10 0 ABAEHO NC(=O)[C@H]1C[C@@H](N[C@@H]2CCC[C@@H]2[NH3+])C1 650743077 410277872 /nfs/dbraw/zinc/27/78/72/410277872.db2.gz LRUOYBBEUANMJW-UYXSQOIJSA-N 1 3 197.282 -0.280 10 0 ABAEHO NC(=O)[C@H]1C[C@@H](N[C@H]2CCC[C@H]2[NH3+])C1 650743078 410278296 /nfs/dbraw/zinc/27/82/96/410278296.db2.gz LRUOYBBEUANMJW-XAVMHZPKSA-N 1 3 197.282 -0.280 10 0 ABAEHO C[C@H]([NH2+][C@H]1C[C@@H](C(N)=O)C1)C1CNC1 650742600 410278372 /nfs/dbraw/zinc/27/83/72/410278372.db2.gz ADYHIEFYIBEQHS-ACLDMZEESA-N 1 3 197.282 -0.552 10 0 ABAEHO NC(=O)[C@H]1C[C@@H](N[C@H]2CCC[C@@H]2[NH3+])C1 650743076 410278743 /nfs/dbraw/zinc/27/87/43/410278743.db2.gz LRUOYBBEUANMJW-KZVJFYERSA-N 1 3 197.282 -0.280 10 0 ABAEHO NC(=O)[C@H]1C[C@@H](N[C@@H]2CCC[C@H]2[NH3+])C1 650743075 410278762 /nfs/dbraw/zinc/27/87/62/410278762.db2.gz LRUOYBBEUANMJW-BZNPZCIMSA-N 1 3 197.282 -0.280 10 0 ABAEHO C[C@@H]([NH2+][C@H]1C[C@@H](C(N)=O)C1)C1CNC1 650742605 410279850 /nfs/dbraw/zinc/27/98/50/410279850.db2.gz ADYHIEFYIBEQHS-BHNWBGBOSA-N 1 3 197.282 -0.552 10 0 ABAEHO C[C@@H]([NH3+])[C@@H](CO)N(C)CCN(C)C 82987484 572164889 /nfs/dbraw/zinc/16/48/89/572164889.db2.gz VFKWIGFVCQQMFD-RKDXNWHRSA-N 1 3 189.303 -0.812 10 0 ABAEHO CCN[C@H](C)c1cnnn1CC[NH3+] 308218109 572996370 /nfs/dbraw/zinc/99/63/70/572996370.db2.gz MXTPWCKHCUKERS-SSDOTTSWSA-N 1 3 183.259 -0.093 10 0 ABAEHO CNCc1nc2c(n1C)CC[C@@H]([NH3+])C2 76125952 572946403 /nfs/dbraw/zinc/94/64/03/572946403.db2.gz PSBNPFGWAVIWJN-SSDOTTSWSA-N 1 3 194.282 -0.045 10 0 ABAEHO COC(=O)C1([C@@H](N)[C@@H]2CC[NH2+]C2)CC1 258206924 572996314 /nfs/dbraw/zinc/99/63/14/572996314.db2.gz XHWRVTUNFSMKSM-SFYZADRCSA-N 1 3 198.266 -0.124 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158.245 -0.210 10 0 ABAEHO C[C@@H]1[N@H+](C)CCC[C@]1(O)CN 107221012 573423828 /nfs/dbraw/zinc/42/38/28/573423828.db2.gz QPXRRZQHOYCKCP-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H]1[N@@H+](C)CCC[C@]1(O)CN 107221012 573423832 /nfs/dbraw/zinc/42/38/32/573423832.db2.gz QPXRRZQHOYCKCP-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H]1N(C)CCC[C@]1(O)C[NH3+] 107221012 573423838 /nfs/dbraw/zinc/42/38/38/573423838.db2.gz QPXRRZQHOYCKCP-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO CN(C)CCONC(=O)/C=C\C[NH3+] 393519012 573423839 /nfs/dbraw/zinc/42/38/39/573423839.db2.gz RWSJSVCNLKZEOV-ARJAWSKDSA-N 1 3 187.243 -0.889 10 0 ABAEHO C[N@@H+]1CC[C@@](O)(CN)C1(C)C 107221018 573423865 /nfs/dbraw/zinc/42/38/65/573423865.db2.gz WQKLQMIYSITTGE-MRVPVSSYSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1CC[C@@](O)(CN)C1(C)C 107221018 573423870 /nfs/dbraw/zinc/42/38/70/573423870.db2.gz WQKLQMIYSITTGE-MRVPVSSYSA-N 1 3 158.245 -0.210 10 0 ABAEHO O=C1CCNCCN1C[C@H]1CC[NH2+]C1 258024987 573424519 /nfs/dbraw/zinc/42/45/19/573424519.db2.gz HGGQNDTXHPIGND-VIFPVBQESA-N 1 3 197.282 -0.582 10 0 ABAEHO [NH3+][C@@H]1CC[C@@H](N2CC[C@H](O)C2)C1 86432727 573424825 /nfs/dbraw/zinc/42/48/25/573424825.db2.gz VLADUYVVKSBTHQ-HLTSFMKQSA-N 1 3 170.256 -0.067 10 0 ABAEHO CN(C)CCOc1cnn(CC[NH3+])c1 258648354 573424577 /nfs/dbraw/zinc/42/45/77/573424577.db2.gz SGFMSDCYPPZBGX-UHFFFAOYSA-N 1 3 198.270 -0.218 10 0 ABAEHO C[C@@H]([NH3+])[C@@H]1CNCCC12OCCO2 238393372 573427264 /nfs/dbraw/zinc/42/72/64/573427264.db2.gz BLBMIHWBXJCHCS-SFYZADRCSA-N 1 3 186.255 -0.314 10 0 ABAEHO COC(=O)CC[C@@H]1CCNC[C@H]1[NH3+] 257812025 573430949 /nfs/dbraw/zinc/43/09/49/573430949.db2.gz BKFMAHIIQGSETM-HTQZYQBOSA-N 1 3 186.255 -0.124 10 0 ABAEHO C[C@@H]1C[C@](O)(CN)C[N@@H+]1C1CC1 107224603 573430961 /nfs/dbraw/zinc/43/09/61/573430961.db2.gz PTUBTQQYRINRIQ-APPZFPTMSA-N 1 3 170.256 -0.067 10 0 ABAEHO C[C@@H]1C[C@](O)(CN)C[N@H+]1C1CC1 107224603 573430966 /nfs/dbraw/zinc/43/09/66/573430966.db2.gz PTUBTQQYRINRIQ-APPZFPTMSA-N 1 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PJYKCVXSKQMZIN-UHFFFAOYSA-N 1 3 197.286 -0.314 10 0 ABAEHO CC[C@H](O)CN[C@@H](C)C[NH3+] 118883422 573434643 /nfs/dbraw/zinc/43/46/43/573434643.db2.gz LEZUMWZWSNZHQG-BQBZGAKWSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@@H]1[NH2+]C[C@@H]2[C@@H](N)[C@H]12 238394611 573434651 /nfs/dbraw/zinc/43/46/51/573434651.db2.gz QUEWZKWRFGJSLH-UNTFVMJOSA-N 1 3 112.176 -0.449 10 0 ABAEHO CCN1C(N)=[NH+]C[C@@]12CCN(C)C2 86459452 573446234 /nfs/dbraw/zinc/44/62/34/573446234.db2.gz FOVXXVWFJPNHRJ-SECBINFHSA-N 1 3 182.271 -0.289 10 0 ABAEHO CN1CC[C@H](NC[C@H]2CC[NH2+]C2)C1 257816198 573446626 /nfs/dbraw/zinc/44/66/26/573446626.db2.gz DBNNMTHQYZPRHL-UWVGGRQHSA-N 1 3 183.299 -0.110 10 0 ABAEHO CC[C@H]([NH3+])C1(CN)COC1 259454742 573457178 /nfs/dbraw/zinc/45/71/78/573457178.db2.gz OIOGIXBOKNRPQL-LURJTMIESA-N 1 3 144.218 -0.301 10 0 ABAEHO CNCC(=O)N[C@H]1CCC[C@@H]1[NH+](C)C 308866308 573468037 /nfs/dbraw/zinc/46/80/37/573468037.db2.gz FQYIHVUQEDDREV-IUCAKERBSA-N 1 3 199.298 -0.195 10 0 ABAEHO CNCC(=O)N1CCC(C[NH3+])CC1 393665853 573468064 /nfs/dbraw/zinc/46/80/64/573468064.db2.gz AUCFXCYGTYXJNW-UHFFFAOYSA-N 1 3 185.271 -0.597 10 0 ABAEHO NC[C@H](O)[C@H]([NH3+])C1CCOCC1 259466314 573470278 /nfs/dbraw/zinc/47/02/78/573470278.db2.gz OXKDPWAULNNSBY-JGVFFNPUSA-N 1 3 174.244 -0.940 10 0 ABAEHO N[C@H](C1CCOCC1)[C@@H](O)C[NH3+] 259466314 573470286 /nfs/dbraw/zinc/47/02/86/573470286.db2.gz OXKDPWAULNNSBY-JGVFFNPUSA-N 1 3 174.244 -0.940 10 0 ABAEHO CN1CC[C@H](O)C12CC[NH2+]CC2 107282254 573472942 /nfs/dbraw/zinc/47/29/42/573472942.db2.gz BEFWFCQWNDNOJY-QMMMGPOBSA-N 1 3 170.256 -0.195 10 0 ABAEHO CN1CC[C@@H](O)C12CC[NH2+]CC2 107282257 573473741 /nfs/dbraw/zinc/47/37/41/573473741.db2.gz BEFWFCQWNDNOJY-MRVPVSSYSA-N 1 3 170.256 -0.195 10 0 ABAEHO CN1CC[C@@H](NC(=O)C2CC([NH3+])C2)C1 258666666 573473905 /nfs/dbraw/zinc/47/39/05/573473905.db2.gz HSQFLUVOUVEUJW-AMDVSUOASA-N 1 3 197.282 -0.456 10 0 ABAEHO NC[C@@H](O)[C@H]([NH3+])C1CCOCC1 259466313 573474790 /nfs/dbraw/zinc/47/47/90/573474790.db2.gz OXKDPWAULNNSBY-HTQZYQBOSA-N 1 3 174.244 -0.940 10 0 ABAEHO N[C@H](C1CCOCC1)[C@H](O)C[NH3+] 259466313 573474800 /nfs/dbraw/zinc/47/48/00/573474800.db2.gz OXKDPWAULNNSBY-HTQZYQBOSA-N 1 3 174.244 -0.940 10 0 ABAEHO CCN(C)CCNC(=O)[C@@H]1C[C@@H]1C[NH3+] 715153868 573475146 /nfs/dbraw/zinc/47/51/46/573475146.db2.gz YGEDOPKFRFCKGO-RKDXNWHRSA-N 1 3 199.298 -0.351 10 0 ABAEHO CN1CC[C@H](NC(=O)C2CC([NH3+])C2)C1 258666668 573475163 /nfs/dbraw/zinc/47/51/63/573475163.db2.gz HSQFLUVOUVEUJW-HACHORDNSA-N 1 3 197.282 -0.456 10 0 ABAEHO [NH3+]CCc1[nH]nc2c1CNCC2 107300025 573490760 /nfs/dbraw/zinc/49/07/60/573490760.db2.gz VEOPREHVXQJJQH-UHFFFAOYSA-N 1 3 166.228 -0.443 10 0 ABAEHO C[C@H]([NH2+][C@@H]1CCCN(C)CC1)C(N)=O 83418139 573490986 /nfs/dbraw/zinc/49/09/86/573490986.db2.gz NZIBVJFUEVFNSW-DTWKUNHWSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[NH2+]Cc1[nH]c(=O)nc2c1CCNC2 107299795 573491283 /nfs/dbraw/zinc/49/12/83/573491283.db2.gz PWQTXPABAUKZEW-UHFFFAOYSA-N 1 3 194.238 -0.453 10 0 ABAEHO C[C@H]([NH2+][C@H]1CCCN(C)CC1)C(N)=O 83418149 573491478 /nfs/dbraw/zinc/49/14/78/573491478.db2.gz NZIBVJFUEVFNSW-IUCAKERBSA-N 1 3 199.298 -0.066 10 0 ABAEHO CC[C@H](CNC[C@H](C[NH3+])OC)OC 308393604 573494022 /nfs/dbraw/zinc/49/40/22/573494022.db2.gz BWVPBSPMZHATDM-BDAKNGLRSA-N 1 3 190.287 -0.025 10 0 ABAEHO CC[C@H](C[NH2+]C[C@H](CN)OC)OC 308393604 573494030 /nfs/dbraw/zinc/49/40/30/573494030.db2.gz BWVPBSPMZHATDM-BDAKNGLRSA-N 1 3 190.287 -0.025 10 0 ABAEHO CC[NH2+]CC(=O)N(C)[C@@H]1CCN(C)C1 258686281 573494590 /nfs/dbraw/zinc/49/45/90/573494590.db2.gz JSDOSMMAORLHOA-SECBINFHSA-N 1 3 199.298 -0.242 10 0 ABAEHO C[NH+]1CCC(C(N)N)CC1 259477702 573500181 /nfs/dbraw/zinc/50/01/81/573500181.db2.gz SEJDERHZXQGSAP-UHFFFAOYSA-N 1 3 143.234 -0.428 10 0 ABAEHO O=C(CN1CCCC1)C1C[NH2+]C1 259478588 573500842 /nfs/dbraw/zinc/50/08/42/573500842.db2.gz XBLMAKIXHVNXHX-UHFFFAOYSA-N 1 3 168.240 -0.129 10 0 ABAEHO CC(C)[C@H](O)C[N@H+](C)C[C@@H](O)CN 308397649 573501305 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171.244 -0.858 10 0 ABAEHO C[N@@H+]1CC[C@](CN)(CC(N)=O)C1 215242921 573508973 /nfs/dbraw/zinc/50/89/73/573508973.db2.gz FQHRZKIGDXZENU-MRVPVSSYSA-N 1 3 171.244 -0.858 10 0 ABAEHO C[N@H+]1CC[C@](CN)(CC(N)=O)C1 215242921 573508978 /nfs/dbraw/zinc/50/89/78/573508978.db2.gz FQHRZKIGDXZENU-MRVPVSSYSA-N 1 3 171.244 -0.858 10 0 ABAEHO COC(=O)[C@@H]1CC[N@@H+]2CC[C@@H](CN)[C@@H]12 259480693 573509160 /nfs/dbraw/zinc/50/91/60/573509160.db2.gz AFGCSVYADWXGON-YIZRAAEISA-N 1 3 198.266 -0.172 10 0 ABAEHO COC(=O)[C@@H]1CC[N@H+]2CC[C@@H](CN)[C@@H]12 259480693 573509164 /nfs/dbraw/zinc/50/91/64/573509164.db2.gz AFGCSVYADWXGON-YIZRAAEISA-N 1 3 198.266 -0.172 10 0 ABAEHO COC(=O)[C@@H]1CCN2CC[C@@H](C[NH3+])[C@@H]12 259480693 573509168 /nfs/dbraw/zinc/50/91/68/573509168.db2.gz AFGCSVYADWXGON-YIZRAAEISA-N 1 3 198.266 -0.172 10 0 ABAEHO C[NH2+]CC(=O)N[C@H](C)CN(C)C 130393477 573519105 /nfs/dbraw/zinc/51/91/05/573519105.db2.gz WRUFCUARCUHASH-SSDOTTSWSA-N 1 3 173.260 -0.728 10 0 ABAEHO CN(C)CC[NH2+]CC1(N)CC1 258736100 573519799 /nfs/dbraw/zinc/51/97/99/573519799.db2.gz VOQPIJHHKCIZKR-UHFFFAOYSA-N 1 3 157.261 -0.371 10 0 ABAEHO CN(C)CCNCC1([NH3+])CC1 258736100 573519803 /nfs/dbraw/zinc/51/98/03/573519803.db2.gz VOQPIJHHKCIZKR-UHFFFAOYSA-N 1 3 157.261 -0.371 10 0 ABAEHO COC(=O)[C@H]1CC[NH2+]C[C@H]1CN 257828171 573532297 /nfs/dbraw/zinc/53/22/97/573532297.db2.gz IFYXWKFEPOQDDT-RQJHMYQMSA-N 1 3 172.228 -0.656 10 0 ABAEHO C[NH2+][C@H](C)C[C@H]1CN(C)CCN1 259495046 573537137 /nfs/dbraw/zinc/53/71/37/573537137.db2.gz RPWZPANTFDXZAP-BDAKNGLRSA-N 1 3 171.288 -0.112 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@@H](C)C[NH+](C)C 130330254 573546860 /nfs/dbraw/zinc/54/68/60/573546860.db2.gz XUYQSOOZVBFULU-JGVFFNPUSA-N 1 3 187.287 -0.210 10 0 ABAEHO C[C@H]1CCN1CCN1CC[NH2+]CC1 86663071 573550202 /nfs/dbraw/zinc/55/02/02/573550202.db2.gz OEMSOMXYLVYSLG-JTQLQIEISA-N 1 3 183.299 -0.014 10 0 ABAEHO NC[C@@H](F)[C@H]1CC[NH2+]C1 257826121 573549840 /nfs/dbraw/zinc/54/98/40/573549840.db2.gz HBBBCZIDSIXNGJ-NTSWFWBYSA-N 1 3 132.182 -0.107 10 0 ABAEHO C[C@H](N)C(=O)N[C@H](C)C[NH+](C)C 130355087 573550189 /nfs/dbraw/zinc/55/01/89/573550189.db2.gz ZQZUNJMTYSFFNX-RQJHMYQMSA-N 1 3 173.260 -0.600 10 0 ABAEHO CC(=O)NCCC[NH2+][C@H](C)C1CNC1 686247011 573550194 /nfs/dbraw/zinc/55/01/94/573550194.db2.gz RCVLUVNHWYKADL-MRVPVSSYSA-N 1 3 199.298 -0.290 10 0 ABAEHO CC(=O)NCCCN[C@H](C)C1C[NH2+]C1 686247011 573550196 /nfs/dbraw/zinc/55/01/96/573550196.db2.gz RCVLUVNHWYKADL-MRVPVSSYSA-N 1 3 199.298 -0.290 10 0 ABAEHO C[N@@H+]1CCC[C@H](N)[C@@H]1CC(N)=O 215268187 573554874 /nfs/dbraw/zinc/55/48/74/573554874.db2.gz YMSTXPMCPHTEJY-BQBZGAKWSA-N 1 3 171.244 -0.717 10 0 ABAEHO C[N@H+]1CCC[C@H](N)[C@@H]1CC(N)=O 215268187 573554883 /nfs/dbraw/zinc/55/48/83/573554883.db2.gz YMSTXPMCPHTEJY-BQBZGAKWSA-N 1 3 171.244 -0.717 10 0 ABAEHO C[N@@H+]1CC[C@H]([C@H](N)CC(N)=O)C1 215252966 573554933 /nfs/dbraw/zinc/55/49/33/573554933.db2.gz UGOGBLAXNYJVLP-NKWVEPMBSA-N 1 3 171.244 -0.859 10 0 ABAEHO C[N@H+]1CC[C@H]([C@H](N)CC(N)=O)C1 215252966 573554940 /nfs/dbraw/zinc/55/49/40/573554940.db2.gz UGOGBLAXNYJVLP-NKWVEPMBSA-N 1 3 171.244 -0.859 10 0 ABAEHO C[C@@H]1CCN1CCN1CC[NH2+]CC1 86663070 573554962 /nfs/dbraw/zinc/55/49/62/573554962.db2.gz OEMSOMXYLVYSLG-SNVBAGLBSA-N 1 3 183.299 -0.014 10 0 ABAEHO C[C@H](NC[C@@H](O)C1CC1)C1C[NH2+]C1 686247085 573555174 /nfs/dbraw/zinc/55/51/74/573555174.db2.gz UIRCTIMUBDPHBT-OIBJUYFYSA-N 1 3 184.283 -0.045 10 0 ABAEHO C[C@H]([NH2+]C[C@@H](O)C1CC1)C1CNC1 686247085 573555182 /nfs/dbraw/zinc/55/51/82/573555182.db2.gz UIRCTIMUBDPHBT-OIBJUYFYSA-N 1 3 184.283 -0.045 10 0 ABAEHO C[NH2+][C@H](C)C(=O)N[C@@H](C)CN(C)C 130356596 573555264 /nfs/dbraw/zinc/55/52/64/573555264.db2.gz NCSXSSCVOWNGME-JGVFFNPUSA-N 1 3 187.287 -0.339 10 0 ABAEHO CN1CC[C@H]([C@H](O)C[NH+](C)C)C1 258060792 573555371 /nfs/dbraw/zinc/55/53/71/573555371.db2.gz ICNRUXGXMNFYHP-DTWKUNHWSA-N 1 3 172.272 -0.139 10 0 ABAEHO CN(C)C[C@@H](O)[C@H]1CC[N@H+](C)C1 258060792 573555377 /nfs/dbraw/zinc/55/53/77/573555377.db2.gz ICNRUXGXMNFYHP-DTWKUNHWSA-N 1 3 172.272 -0.139 10 0 ABAEHO CN(C)C[C@@H](O)[C@H]1CC[N@@H+](C)C1 258060792 573555380 /nfs/dbraw/zinc/55/53/80/573555380.db2.gz ICNRUXGXMNFYHP-DTWKUNHWSA-N 1 3 172.272 -0.139 10 0 ABAEHO O[C@@]1(CN[C@@H]2CCCN2)CC[NH2+]C1 257830284 573560052 /nfs/dbraw/zinc/56/00/52/573560052.db2.gz JEYKGXVHGRYBKA-BDAKNGLRSA-N 1 3 185.271 -0.990 10 0 ABAEHO O[C@@]1(CN[C@H]2CCCN2)CC[NH2+]C1 257830287 573560586 /nfs/dbraw/zinc/56/05/86/573560586.db2.gz JEYKGXVHGRYBKA-IUCAKERBSA-N 1 3 185.271 -0.990 10 0 ABAEHO C[N@@H+]1CC[C@H]([C@@H](N)[C@@H]2CNCCO2)C1 259512467 573565355 /nfs/dbraw/zinc/56/53/55/573565355.db2.gz RSODAABCLJYYAS-LPEHRKFASA-N 1 3 199.298 -0.746 10 0 ABAEHO C[N@H+]1CC[C@H]([C@@H](N)[C@@H]2CNCCO2)C1 259512467 573565361 /nfs/dbraw/zinc/56/53/61/573565361.db2.gz RSODAABCLJYYAS-LPEHRKFASA-N 1 3 199.298 -0.746 10 0 ABAEHO COCC1(CC[NH3+])CN(C)C1 107400080 573568565 /nfs/dbraw/zinc/56/85/65/573568565.db2.gz LHHQPVTZMZGPJJ-UHFFFAOYSA-N 1 3 158.245 -0.087 10 0 ABAEHO NC[C@@H](O)[C@@H]([NH3+])C1CCCC1 259514066 573570326 /nfs/dbraw/zinc/57/03/26/573570326.db2.gz RTQRAJJXYHNEPD-SFYZADRCSA-N 1 3 158.245 -0.177 10 0 ABAEHO N[C@@H](C1CCCC1)[C@H](O)C[NH3+] 259514066 573570331 /nfs/dbraw/zinc/57/03/31/573570331.db2.gz RTQRAJJXYHNEPD-SFYZADRCSA-N 1 3 158.245 -0.177 10 0 ABAEHO CC[C@H](C)[C@H](N)C(=O)NC1C[NH2+]C1 308634683 573573445 /nfs/dbraw/zinc/57/34/45/573573445.db2.gz BZRLFZQGHROHLC-XPUUQOCRSA-N 1 3 185.271 -0.552 10 0 ABAEHO CC[C@@H](C)[C@@H](N)C(=O)NC1C[NH2+]C1 308634677 573573697 /nfs/dbraw/zinc/57/36/97/573573697.db2.gz BZRLFZQGHROHLC-HTRCEHHLSA-N 1 3 185.271 -0.552 10 0 ABAEHO N[C@@]1(CO)CC[N@@H+]2CCC[C@H]2C1 107405669 573576951 /nfs/dbraw/zinc/57/69/51/573576951.db2.gz WZJHFJXDVLKTOS-IUCAKERBSA-N 1 3 170.256 -0.066 10 0 ABAEHO N[C@@]1(CO)CC[N@H+]2CCC[C@H]2C1 107405669 573576967 /nfs/dbraw/zinc/57/69/67/573576967.db2.gz WZJHFJXDVLKTOS-IUCAKERBSA-N 1 3 170.256 -0.066 10 0 ABAEHO CN(C[C@@H](O)C[NH3+])c1ccncc1 258793903 573577284 /nfs/dbraw/zinc/57/72/84/573577284.db2.gz BYDVLYWXHLPLJO-VIFPVBQESA-N 1 3 181.239 -0.163 10 0 ABAEHO NC[C@@]1(O)CCC[N@@H+]2CCC[C@@H]21 107405623 573577506 /nfs/dbraw/zinc/57/75/06/573577506.db2.gz IBMZJFAVIJEWJF-BDAKNGLRSA-N 1 3 170.256 -0.066 10 0 ABAEHO NC[C@@]1(O)CCC[N@H+]2CCC[C@@H]21 107405623 573577516 /nfs/dbraw/zinc/57/75/16/573577516.db2.gz IBMZJFAVIJEWJF-BDAKNGLRSA-N 1 3 170.256 -0.066 10 0 ABAEHO CCC[C@@H](N)C(=O)N(C)C1C[NH2+]C1 308637441 573583773 /nfs/dbraw/zinc/58/37/73/573583773.db2.gz CVKBVEOOSKUHLG-MRVPVSSYSA-N 1 3 185.271 -0.456 10 0 ABAEHO N[C@@H](C[NH3+])CNCCc1ccc[nH]1 258797458 573583821 /nfs/dbraw/zinc/58/38/21/573583821.db2.gz CCMMRKRXUWCHBO-QMMMGPOBSA-N 1 3 182.271 -0.567 10 0 ABAEHO NC[C@H](N)C[NH2+]CCc1ccc[nH]1 258797458 573583827 /nfs/dbraw/zinc/58/38/27/573583827.db2.gz CCMMRKRXUWCHBO-QMMMGPOBSA-N 1 3 182.271 -0.567 10 0 ABAEHO CC(C)[C@@H](CC(N)=O)N1CC[C@H]([NH3+])C1 215280072 573586126 /nfs/dbraw/zinc/58/61/26/573586126.db2.gz PBWXZZICKKGMBH-DTWKUNHWSA-N 1 3 199.298 -0.081 10 0 ABAEHO NC[C@@H]([NH3+])CNCc1ccc[nH]1 258797193 573587961 /nfs/dbraw/zinc/58/79/61/573587961.db2.gz CBHZZWKPPSVTED-SSDOTTSWSA-N 1 3 168.244 -0.610 10 0 ABAEHO C[C@@H](C[NH3+])C(=O)N(C)[C@H]1CCN(C)C1 258788587 573590428 /nfs/dbraw/zinc/59/04/28/573590428.db2.gz MFIOXRIPXQKWAN-IUCAKERBSA-N 1 3 199.298 -0.256 10 0 ABAEHO C[C@H](C[NH3+])C(=O)N(C)[C@@H]1CCN(C)C1 258788590 573592803 /nfs/dbraw/zinc/59/28/03/573592803.db2.gz MFIOXRIPXQKWAN-RKDXNWHRSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN(C)C(=O)C[C@@H](N)[C@@H]1CC[N@H+](C)C1 259135348 573594229 /nfs/dbraw/zinc/59/42/29/573594229.db2.gz SSYHBYWUULXVJB-RKDXNWHRSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN(C)C(=O)C[C@@H](N)[C@@H]1CC[N@@H+](C)C1 259135348 573594236 /nfs/dbraw/zinc/59/42/36/573594236.db2.gz SSYHBYWUULXVJB-RKDXNWHRSA-N 1 3 199.298 -0.256 10 0 ABAEHO COCCN(C)CCO[C@H](C)C[NH3+] 393538899 573594395 /nfs/dbraw/zinc/59/43/95/573594395.db2.gz PDCNALBPXRDWTB-SECBINFHSA-N 1 3 190.287 -0.072 10 0 ABAEHO CN1CC[C@H](N[C@@H]2CC[NH2+]C2)C1 86729253 573594677 /nfs/dbraw/zinc/59/46/77/573594677.db2.gz DJVIUWSVMQKABU-BDAKNGLRSA-N 1 3 169.272 -0.358 10 0 ABAEHO CN(C)CCNC[C@@H]1CC[NH2+]C1 258816676 573598478 /nfs/dbraw/zinc/59/84/78/573598478.db2.gz UWBCIGZYKHLRLJ-SECBINFHSA-N 1 3 171.288 -0.253 10 0 ABAEHO CCNCC(=O)N1CC[C@@H]([NH3+])[C@H]1C 308648152 573601941 /nfs/dbraw/zinc/60/19/41/573601941.db2.gz IVSOYRLHRIEJND-HTQZYQBOSA-N 1 3 185.271 -0.456 10 0 ABAEHO C[N@@H+]1CCC[C@]1(C)[C@H](O)CN 259527756 573601944 /nfs/dbraw/zinc/60/19/44/573601944.db2.gz AVXFEZZSNAYYCE-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1CCC[C@]1(C)[C@H](O)CN 259527756 573601948 /nfs/dbraw/zinc/60/19/48/573601948.db2.gz AVXFEZZSNAYYCE-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO Cc1ncc(C[NH3+])c(CN)c1N 75547493 573607317 /nfs/dbraw/zinc/60/73/17/573607317.db2.gz TVANEAPNIGYYOJ-UHFFFAOYSA-N 1 3 166.228 -0.110 10 0 ABAEHO C[C@@]1([C@H](O)CN)CCC[NH2+]1 259126376 573607462 /nfs/dbraw/zinc/60/74/62/573607462.db2.gz FYAPCAKUHFASSO-RQJHMYQMSA-N 1 3 144.218 -0.552 10 0 ABAEHO C[C@@H](NCC[NH3+])C(C)(C)O 83727036 573610039 /nfs/dbraw/zinc/61/00/39/573610039.db2.gz UMVBQVJUNUHGJT-ZCFIWIBFSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[N@@H+]1CC[C@H](CCNCN)C1 258821002 573610447 /nfs/dbraw/zinc/61/04/47/573610447.db2.gz GEMUMTLZQHPNEP-QMMMGPOBSA-N 1 3 157.261 -0.166 10 0 ABAEHO C[N@H+]1CC[C@H](CCNCN)C1 258821002 573610450 /nfs/dbraw/zinc/61/04/50/573610450.db2.gz GEMUMTLZQHPNEP-QMMMGPOBSA-N 1 3 157.261 -0.166 10 0 ABAEHO C[N@@H+]1CC[C@@H](CCNCN)C1 258820999 573611768 /nfs/dbraw/zinc/61/17/68/573611768.db2.gz GEMUMTLZQHPNEP-MRVPVSSYSA-N 1 3 157.261 -0.166 10 0 ABAEHO C[N@H+]1CC[C@@H](CCNCN)C1 258820999 573611772 /nfs/dbraw/zinc/61/17/72/573611772.db2.gz GEMUMTLZQHPNEP-MRVPVSSYSA-N 1 3 157.261 -0.166 10 0 ABAEHO C[N@H+](CCC(C)(C)O)C[C@H](O)CN 308406412 573611809 /nfs/dbraw/zinc/61/18/09/573611809.db2.gz MHRFHVYXYSBYCM-MRVPVSSYSA-N 1 3 190.287 -0.601 10 0 ABAEHO C[N@@H+](CCC(C)(C)O)C[C@H](O)CN 308406412 573611815 /nfs/dbraw/zinc/61/18/15/573611815.db2.gz MHRFHVYXYSBYCM-MRVPVSSYSA-N 1 3 190.287 -0.601 10 0 ABAEHO CNC(=O)[C@H](N)C[C@@H]1CCC[N@H+](C)C1 259131165 573611599 /nfs/dbraw/zinc/61/15/99/573611599.db2.gz SMFPSGAGPRATIW-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)[C@H](N)C[C@@H]1CCC[N@@H+](C)C1 259131165 573611601 /nfs/dbraw/zinc/61/16/01/573611601.db2.gz SMFPSGAGPRATIW-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN1CC[C@@H]2[NH2+]CCN(C)[C@@H]2C1 107457495 573622969 /nfs/dbraw/zinc/62/29/69/573622969.db2.gz ARUKZTYWLKVPRV-DTWKUNHWSA-N 1 3 169.272 -0.406 10 0 ABAEHO C[C@H](C[NH3+])NCCCO 83775422 573622380 /nfs/dbraw/zinc/62/23/80/573622380.db2.gz ZPVDPMMNPWSWMD-ZCFIWIBFSA-N 1 3 132.207 -0.694 10 0 ABAEHO C[N@@H+]1C[C@H]2C[C@@]2(CN)C1 142799323 573622397 /nfs/dbraw/zinc/62/23/97/573622397.db2.gz ZQVJNJLPITZPSF-RNFRBKRXSA-N 1 3 126.203 -0.103 10 0 ABAEHO C[N@H+]1C[C@H]2C[C@@]2(CN)C1 142799323 573622401 /nfs/dbraw/zinc/62/24/01/573622401.db2.gz ZQVJNJLPITZPSF-RNFRBKRXSA-N 1 3 126.203 -0.103 10 0 ABAEHO [NH3+]CC1(NCCO)CCCC1 83758436 573622458 /nfs/dbraw/zinc/62/24/58/573622458.db2.gz PSKLDUNCAMGFEI-UHFFFAOYSA-N 1 3 158.245 -0.160 10 0 ABAEHO CC(C)[C@@H](CNC(=O)CN)[NH+](C)C 40825406 573622576 /nfs/dbraw/zinc/62/25/76/573622576.db2.gz KGHFXLNNYDZROO-MRVPVSSYSA-N 1 3 187.287 -0.353 10 0 ABAEHO C[N@@H+]1CCn2nc(CN)cc2C1 82402824 573622671 /nfs/dbraw/zinc/62/26/71/573622671.db2.gz FDMUOQKXEBMWFI-UHFFFAOYSA-N 1 3 166.228 -0.213 10 0 ABAEHO C[N@H+]1CCn2nc(CN)cc2C1 82402824 573622673 /nfs/dbraw/zinc/62/26/73/573622673.db2.gz FDMUOQKXEBMWFI-UHFFFAOYSA-N 1 3 166.228 -0.213 10 0 ABAEHO [NH3+]C[C@@H](NCCO)C1CC1 83758403 573622815 /nfs/dbraw/zinc/62/28/15/573622815.db2.gz JVOREAUJKCHTSI-SSDOTTSWSA-N 1 3 144.218 -0.694 10 0 ABAEHO CN(C)C[C@H]1C[NH2+]C[C@H](CO)C1 107458266 573622890 /nfs/dbraw/zinc/62/28/90/573622890.db2.gz UBZUDSMKWUJHIT-RKDXNWHRSA-N 1 3 172.272 -0.234 10 0 ABAEHO C[NH+](C)C[C@H]1CNC[C@H](CO)C1 107458266 573622894 /nfs/dbraw/zinc/62/28/94/573622894.db2.gz UBZUDSMKWUJHIT-RKDXNWHRSA-N 1 3 172.272 -0.234 10 0 ABAEHO NC[C@]1(CC(N)=O)CC[N@@H+]2CCC[C@@H]21 215295436 573632515 /nfs/dbraw/zinc/63/25/15/573632515.db2.gz XSOPTKWHJJRKJI-PSASIEDQSA-N 1 3 197.282 -0.325 10 0 ABAEHO NC[C@]1(CC(N)=O)CC[N@H+]2CCC[C@@H]21 215295436 573632521 /nfs/dbraw/zinc/63/25/21/573632521.db2.gz XSOPTKWHJJRKJI-PSASIEDQSA-N 1 3 197.282 -0.325 10 0 ABAEHO NC[C@]1(CC(N)=O)C[C@H]2CCC[N@@H+]2C1 215295556 573632555 /nfs/dbraw/zinc/63/25/55/573632555.db2.gz RELBZPRIZUBKDZ-PSASIEDQSA-N 1 3 197.282 -0.325 10 0 ABAEHO NC[C@]1(CC(N)=O)C[C@H]2CCC[N@H+]2C1 215295556 573632562 /nfs/dbraw/zinc/63/25/62/573632562.db2.gz RELBZPRIZUBKDZ-PSASIEDQSA-N 1 3 197.282 -0.325 10 0 ABAEHO CC[NH+]1CCC([C@H](N)C(N)=O)CC1 215293591 573632688 /nfs/dbraw/zinc/63/26/88/573632688.db2.gz HGAAEKJVYABUBA-QMMMGPOBSA-N 1 3 185.271 -0.469 10 0 ABAEHO NC(=O)[C@@H](N)C1CC[NH+](C2CC2)CC1 215295230 573632858 /nfs/dbraw/zinc/63/28/58/573632858.db2.gz DAWLKLIWPVBHIL-VIFPVBQESA-N 1 3 197.282 -0.327 10 0 ABAEHO CCN1CCC[C@](C[NH3+])(CC(N)=O)C1 215299578 573638156 /nfs/dbraw/zinc/63/81/56/573638156.db2.gz TVVCOBURHIONBN-SNVBAGLBSA-N 1 3 199.298 -0.077 10 0 ABAEHO CC[N@@H+]1CCC[C@](CN)(CC(N)=O)C1 215299578 573638160 /nfs/dbraw/zinc/63/81/60/573638160.db2.gz TVVCOBURHIONBN-SNVBAGLBSA-N 1 3 199.298 -0.077 10 0 ABAEHO CC[N@H+]1CCC[C@](CN)(CC(N)=O)C1 215299578 573638164 /nfs/dbraw/zinc/63/81/64/573638164.db2.gz TVVCOBURHIONBN-SNVBAGLBSA-N 1 3 199.298 -0.077 10 0 ABAEHO C1C[NH2+][C@@H]2C[C@H]2CN1 257845375 573638184 /nfs/dbraw/zinc/63/81/84/573638184.db2.gz PSZIBBSQGYDZPC-NTSWFWBYSA-N 1 3 112.176 -0.432 10 0 ABAEHO CC[C@@H](N)C(=O)NC[C@@H]1CC[NH2+]C1 308652354 573638339 /nfs/dbraw/zinc/63/83/39/573638339.db2.gz LLCOUOMHIQFUBV-HTQZYQBOSA-N 1 3 185.271 -0.551 10 0 ABAEHO C1C[NH2+][C@H]2C[C@H]2CN1 257845379 573639072 /nfs/dbraw/zinc/63/90/72/573639072.db2.gz PSZIBBSQGYDZPC-WDSKDSINSA-N 1 3 112.176 -0.432 10 0 ABAEHO CC[C@@H](N)C(=O)NC[C@H]1CC[NH2+]C1 308652355 573639204 /nfs/dbraw/zinc/63/92/04/573639204.db2.gz LLCOUOMHIQFUBV-JGVFFNPUSA-N 1 3 185.271 -0.551 10 0 ABAEHO N[C@@H](C[NH3+])CNC[C@@H]1CCCO1 258850445 573656963 /nfs/dbraw/zinc/65/69/63/573656963.db2.gz BIXQBJJVYKPLOF-YUMQZZPRSA-N 1 3 173.260 -0.959 10 0 ABAEHO N[C@H](CC(F)F)C(=O)NC1C[NH2+]C1 308664705 573663590 /nfs/dbraw/zinc/66/35/90/573663590.db2.gz RWTXLOWQZPJYCV-RXMQYKEDSA-N 1 3 193.197 -0.943 10 0 ABAEHO N[C@@H](CC(F)F)C(=O)NC1C[NH2+]C1 308664706 573663626 /nfs/dbraw/zinc/66/36/26/573663626.db2.gz RWTXLOWQZPJYCV-YFKPBYRVSA-N 1 3 193.197 -0.943 10 0 ABAEHO C[NH+](C)CC[C@H]1NCCC[C@@H]1C(N)=O 215313950 573663816 /nfs/dbraw/zinc/66/38/16/573663816.db2.gz BGAZCYYUEWJNAP-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN1CC[C@@H](NCN2CC[NH2+]CC2)C1 258863019 573663944 /nfs/dbraw/zinc/66/39/44/573663944.db2.gz FQCILBCHSPURHW-SNVBAGLBSA-N 1 3 198.314 -0.857 10 0 ABAEHO N[C@@H](CO)[C@@H]1C[NH+]2CCC1CC2 107977786 573679348 /nfs/dbraw/zinc/67/93/48/573679348.db2.gz LPUXORCFROQWRX-BDAKNGLRSA-N 1 3 170.256 -0.352 10 0 ABAEHO [NH3+]C[C@H](CO)[C@H]1CCCCN1 107993577 573682431 /nfs/dbraw/zinc/68/24/31/573682431.db2.gz VPESKKQRSKZNGK-HTQZYQBOSA-N 1 3 158.245 -0.304 10 0 ABAEHO N[C@@H](CO)[C@H]1C[NH+]2CCC1CC2 107977789 573682591 /nfs/dbraw/zinc/68/25/91/573682591.db2.gz LPUXORCFROQWRX-IUCAKERBSA-N 1 3 170.256 -0.352 10 0 ABAEHO CCN[C@]1(CN)CCC[NH2+]C1 258510826 573686699 /nfs/dbraw/zinc/68/66/99/573686699.db2.gz LGSRENJQBLLDTL-QMMMGPOBSA-N 1 3 157.261 -0.323 10 0 ABAEHO CCN[C@]1(C[NH3+])CCCNC1 258510826 573686704 /nfs/dbraw/zinc/68/67/04/573686704.db2.gz LGSRENJQBLLDTL-QMMMGPOBSA-N 1 3 157.261 -0.323 10 0 ABAEHO NC[C@H]1CN(C[C@H]2CC[NH2+]C2)C(=O)O1 258086893 573697087 /nfs/dbraw/zinc/69/70/87/573697087.db2.gz IKDBTKHQTYVZOM-YUMQZZPRSA-N 1 3 199.254 -0.625 10 0 ABAEHO C[NH+]1CCC(C)(NC(=O)CN)CC1 83907701 573697960 /nfs/dbraw/zinc/69/79/60/573697960.db2.gz YVWHEOTWSAYVIH-UHFFFAOYSA-N 1 3 185.271 -0.454 10 0 ABAEHO CNCC(=O)NC1(C[NH+](C)C)CCC1 393551053 573698112 /nfs/dbraw/zinc/69/81/12/573698112.db2.gz SGFAOCKKJSFFLK-UHFFFAOYSA-N 1 3 199.298 -0.194 10 0 ABAEHO CN1CCn2c(cnc2C(N)=[NH2+])C1 75847839 573711955 /nfs/dbraw/zinc/71/19/55/573711955.db2.gz SOOQJEFJJAPJIQ-UHFFFAOYSA-N 1 3 179.227 -0.387 10 0 ABAEHO CCCC[C@@H](N)C(=O)NCC[NH3+] 40832343 573714366 /nfs/dbraw/zinc/71/43/66/573714366.db2.gz MCZDYKJLQYSTHK-SSDOTTSWSA-N 1 3 173.260 -0.421 10 0 ABAEHO Cn1cnc(CC[NH2+]CC(C)(C)N)n1 308700834 573744612 /nfs/dbraw/zinc/74/46/12/573744612.db2.gz UZMNMDPBVWFQPO-UHFFFAOYSA-N 1 3 197.286 -0.316 10 0 ABAEHO CC(=O)NCC[NH2+][C@H]1CCNC[C@H]1C 308700236 573744783 /nfs/dbraw/zinc/74/47/83/573744783.db2.gz UTSUJGGRFRRDBO-SCZZXKLOSA-N 1 3 199.298 -0.290 10 0 ABAEHO NC[C@H]([NH3+])CNCc1cc[nH]c1 258900887 573746280 /nfs/dbraw/zinc/74/62/80/573746280.db2.gz HQXNHHZMISFKPP-QMMMGPOBSA-N 1 3 168.244 -0.610 10 0 ABAEHO C[C@@H]1C[C@H](N)C[N@H+](CCC(N)=O)C1 87042309 573747801 /nfs/dbraw/zinc/74/78/01/573747801.db2.gz UBNMKSBPFKVQNX-SFYZADRCSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@@H]1C[C@H](N)C[N@@H+](CCC(N)=O)C1 87042309 573747808 /nfs/dbraw/zinc/74/78/08/573747808.db2.gz UBNMKSBPFKVQNX-SFYZADRCSA-N 1 3 185.271 -0.469 10 0 ABAEHO CC(=O)NCC[NH2+][C@H]1CCNC[C@@H]1C 308700239 573748239 /nfs/dbraw/zinc/74/82/39/573748239.db2.gz UTSUJGGRFRRDBO-WPRPVWTQSA-N 1 3 199.298 -0.290 10 0 ABAEHO OC1(CN[C@H]2CCCN2)CC[NH2+]CC1 257864283 573751346 /nfs/dbraw/zinc/75/13/46/573751346.db2.gz PFFBGMXMWZPTCV-VIFPVBQESA-N 1 3 199.298 -0.600 10 0 ABAEHO OC1(CN[C@@H]2CCCN2)CC[NH2+]CC1 257864282 573754178 /nfs/dbraw/zinc/75/41/78/573754178.db2.gz PFFBGMXMWZPTCV-SECBINFHSA-N 1 3 199.298 -0.600 10 0 ABAEHO CN(C)CCC[NH2+][C@@H]1CC(=O)N(C)C1 308703404 573754222 /nfs/dbraw/zinc/75/42/22/573754222.db2.gz VTAJIKSLGDIVKX-SECBINFHSA-N 1 3 199.298 -0.242 10 0 ABAEHO C[N@@H+]1CC[C@H](N)[C@@H](O)CC1 258421872 573754841 /nfs/dbraw/zinc/75/48/41/573754841.db2.gz CAEQFWSXWXZDPA-BQBZGAKWSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@H+]1CC[C@H](N)[C@@H](O)CC1 258421872 573754845 /nfs/dbraw/zinc/75/48/45/573754845.db2.gz CAEQFWSXWXZDPA-BQBZGAKWSA-N 1 3 144.218 -0.600 10 0 ABAEHO [NH3+]C[C@@H](O)CNCCc1ccccn1 258912826 573756096 /nfs/dbraw/zinc/75/60/96/573756096.db2.gz IIKWKYWUSPXGHI-SNVBAGLBSA-N 1 3 195.266 -0.467 10 0 ABAEHO NC[C@@H](O)C[NH2+]CCc1ccccn1 258912826 573756099 /nfs/dbraw/zinc/75/60/99/573756099.db2.gz IIKWKYWUSPXGHI-SNVBAGLBSA-N 1 3 195.266 -0.467 10 0 ABAEHO CN1CC[C@H](NCC2C[NH2+]C2)C1 258911558 573756391 /nfs/dbraw/zinc/75/63/91/573756391.db2.gz NKJCSYZQJICZIO-VIFPVBQESA-N 1 3 169.272 -0.501 10 0 ABAEHO C[C@H]([NH3+])CC(=O)N(C)[C@@H]1CCN(C)C1 258910821 573756535 /nfs/dbraw/zinc/75/65/35/573756535.db2.gz XDZBTMHGYXCTOZ-DTWKUNHWSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@@H]([NH3+])CC(=O)N(C)[C@H]1CCN(C)C1 258910819 573756852 /nfs/dbraw/zinc/75/68/52/573756852.db2.gz XDZBTMHGYXCTOZ-BDAKNGLRSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[NH+](C)C[C@@H]1CNCC[C@H]1O 258421885 573757210 /nfs/dbraw/zinc/75/72/10/573757210.db2.gz CAJTZENXFRGKHX-JGVFFNPUSA-N 1 3 158.245 -0.482 10 0 ABAEHO C[NH+](C)C[C@H]1CNCC[C@H]1O 258421881 573757479 /nfs/dbraw/zinc/75/74/79/573757479.db2.gz CAJTZENXFRGKHX-HTQZYQBOSA-N 1 3 158.245 -0.482 10 0 ABAEHO C1CO[C@@H](C[C@H]2CC[NH2+]C2)N1 257870430 573769466 /nfs/dbraw/zinc/76/94/66/573769466.db2.gz AQHHSUQPWVEAQL-SFYZADRCSA-N 1 3 156.229 -0.068 10 0 ABAEHO NCc1cc(C[NH3+])c[nH]1 108365924 573773466 /nfs/dbraw/zinc/77/34/66/573773466.db2.gz VJBVADBEAHOUEX-UHFFFAOYSA-N 1 3 125.175 -0.068 10 0 ABAEHO Cn1cc(C[NH3+])cc1CN 108366129 573775289 /nfs/dbraw/zinc/77/52/89/573775289.db2.gz PVYAVRPFYRVVAH-UHFFFAOYSA-N 1 3 139.202 -0.058 10 0 ABAEHO C[C@@H](C[NH3+])OC1CNC1 108366064 573775579 /nfs/dbraw/zinc/77/55/79/573775579.db2.gz VIYKPALIRIYDNB-YFKPBYRVSA-N 1 3 130.191 -0.678 10 0 ABAEHO CC(C)[C@H]([NH3+])[C@H](O)CN 259186736 573782580 /nfs/dbraw/zinc/78/25/80/573782580.db2.gz CYIASEOXMJPRMD-RITPCOANSA-N 1 3 132.207 -0.711 10 0 ABAEHO CC(C)[C@H](N)[C@H](O)C[NH3+] 259186736 573782587 /nfs/dbraw/zinc/78/25/87/573782587.db2.gz CYIASEOXMJPRMD-RITPCOANSA-N 1 3 132.207 -0.711 10 0 ABAEHO CN(C[C@@H](N)C[NH3+])C1CCOCC1 258942308 573787110 /nfs/dbraw/zinc/78/71/10/573787110.db2.gz JZPPMVVLZHDQOQ-QMMMGPOBSA-N 1 3 187.287 -0.617 10 0 ABAEHO C[NH+](C)CC[C@]1(C)CC[C@H](C(N)=O)N1 215379007 573787371 /nfs/dbraw/zinc/78/73/71/573787371.db2.gz AHIPTOKDSIUGOE-SCZZXKLOSA-N 1 3 199.298 -0.066 10 0 ABAEHO CN(C[C@H](N)C[NH3+])C1CCOCC1 258942304 573787521 /nfs/dbraw/zinc/78/75/21/573787521.db2.gz JZPPMVVLZHDQOQ-MRVPVSSYSA-N 1 3 187.287 -0.617 10 0 ABAEHO C[NH+](C)CC[C@]1(C)CC[C@@H](C(N)=O)N1 215379088 573787669 /nfs/dbraw/zinc/78/76/69/573787669.db2.gz AHIPTOKDSIUGOE-WPRPVWTQSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[NH+](C)CC[C@@]1(C)CC[C@@H](C(N)=O)N1 215379047 573787748 /nfs/dbraw/zinc/78/77/48/573787748.db2.gz AHIPTOKDSIUGOE-WCBMZHEXSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[NH2+][C@H](C(N)=O)[C@H]1CCCN(C)CC1 215378859 573787766 /nfs/dbraw/zinc/78/77/66/573787766.db2.gz FBIDDANXHFLRTF-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[NH2+][C@H]1CCNCC[C@@H]1C(=O)OC 107231835 573794379 /nfs/dbraw/zinc/79/43/79/573794379.db2.gz ZCGMWSLZDXQMSS-YUMQZZPRSA-N 1 3 186.255 -0.253 10 0 ABAEHO CN[C@H]1CC[NH2+]CC[C@@H]1C(=O)OC 107231835 573794386 /nfs/dbraw/zinc/79/43/86/573794386.db2.gz ZCGMWSLZDXQMSS-YUMQZZPRSA-N 1 3 186.255 -0.253 10 0 ABAEHO CC[C@@H]([NH3+])CC(=O)N1CCCNCC1 127212570 573794571 /nfs/dbraw/zinc/79/45/71/573794571.db2.gz VGHQMPLLACXAHX-SECBINFHSA-N 1 3 199.298 -0.064 10 0 ABAEHO CC(C)CN(C)C[C@@H](N)C[NH3+] 259192976 573804852 /nfs/dbraw/zinc/80/48/52/573804852.db2.gz WORNUIWHUFBXDD-QMMMGPOBSA-N 1 3 159.277 -0.140 10 0 ABAEHO C[C@@H](C[NH3+])CN(C)CCCO 43444104 573805178 /nfs/dbraw/zinc/80/51/78/573805178.db2.gz IEAJYVYEXVYUFU-QMMMGPOBSA-N 1 3 160.261 -0.105 10 0 ABAEHO CN(C)CCN1C(=O)C[C@H]([NH3+])C1(C)C 259196558 573807246 /nfs/dbraw/zinc/80/72/46/573807246.db2.gz IOJAMIPZZMQMNE-QMMMGPOBSA-N 1 3 199.298 -0.114 10 0 ABAEHO CN(C)CCN1C(=O)C[C@@H]([NH3+])C1(C)C 259196555 573807852 /nfs/dbraw/zinc/80/78/52/573807852.db2.gz IOJAMIPZZMQMNE-MRVPVSSYSA-N 1 3 199.298 -0.114 10 0 ABAEHO CCN1CC[NH+]=C1N1CCCNCC1 258138065 573808227 /nfs/dbraw/zinc/80/82/27/573808227.db2.gz QUWPXXAZFSNUGW-UHFFFAOYSA-N 1 3 196.298 -0.027 10 0 ABAEHO CN(C)[C@H]1CC[NH2+]CC[C@@H]1C(N)=O 215424644 573823298 /nfs/dbraw/zinc/82/32/98/573823298.db2.gz RLCPLEBBKSLGKN-YUMQZZPRSA-N 1 3 185.271 -0.599 10 0 ABAEHO C[NH+](C)[C@H]1CCNCC[C@@H]1C(N)=O 215424644 573823300 /nfs/dbraw/zinc/82/33/00/573823300.db2.gz RLCPLEBBKSLGKN-YUMQZZPRSA-N 1 3 185.271 -0.599 10 0 ABAEHO CN(C)[C@@H]1CC[NH2+]CC[C@H]1C(N)=O 215424683 573826165 /nfs/dbraw/zinc/82/61/65/573826165.db2.gz RLCPLEBBKSLGKN-HTQZYQBOSA-N 1 3 185.271 -0.599 10 0 ABAEHO C[NH+](C)[C@@H]1CCNCC[C@H]1C(N)=O 215424683 573826172 /nfs/dbraw/zinc/82/61/72/573826172.db2.gz RLCPLEBBKSLGKN-HTQZYQBOSA-N 1 3 185.271 -0.599 10 0 ABAEHO CN[C@@H]1CC[N@H+](C)CC[C@@H]1C(N)=O 215424785 573826629 /nfs/dbraw/zinc/82/66/29/573826629.db2.gz JFMJXNNCIFSWQK-JGVFFNPUSA-N 1 3 185.271 -0.599 10 0 ABAEHO CN[C@@H]1CC[N@@H+](C)CC[C@@H]1C(N)=O 215424785 573826636 /nfs/dbraw/zinc/82/66/36/573826636.db2.gz JFMJXNNCIFSWQK-JGVFFNPUSA-N 1 3 185.271 -0.599 10 0 ABAEHO CN(CCCF)C[C@](C)(O)C[NH3+] 716805946 573826746 /nfs/dbraw/zinc/82/67/46/573826746.db2.gz NXEGPWCNLWUEFY-MRVPVSSYSA-N 1 3 178.251 -0.013 10 0 ABAEHO C[N@H+](CCCF)C[C@](C)(O)CN 716805946 573826754 /nfs/dbraw/zinc/82/67/54/573826754.db2.gz NXEGPWCNLWUEFY-MRVPVSSYSA-N 1 3 178.251 -0.013 10 0 ABAEHO C[N@@H+](CCCF)C[C@](C)(O)CN 716805946 573826759 /nfs/dbraw/zinc/82/67/59/573826759.db2.gz NXEGPWCNLWUEFY-MRVPVSSYSA-N 1 3 178.251 -0.013 10 0 ABAEHO [NH3+]CCc1noc([C@H]2CCCN2)n1 258151445 573830254 /nfs/dbraw/zinc/83/02/54/573830254.db2.gz WFDRODPSCUMNQB-ZCFIWIBFSA-N 1 3 182.227 -0.005 10 0 ABAEHO CN[C@@H]1CC[NH2+]CC[C@H]1C(N)=O 215422238 573830651 /nfs/dbraw/zinc/83/06/51/573830651.db2.gz FTESHSUQXOCREB-RNFRBKRXSA-N 1 3 171.244 -0.941 10 0 ABAEHO C[NH2+][C@@H]1CCNCC[C@H]1C(N)=O 215422238 573830658 /nfs/dbraw/zinc/83/06/58/573830658.db2.gz FTESHSUQXOCREB-RNFRBKRXSA-N 1 3 171.244 -0.941 10 0 ABAEHO CN[C@@H]1CC[NH2+]CC[C@@H]1C(N)=O 215422148 573830716 /nfs/dbraw/zinc/83/07/16/573830716.db2.gz FTESHSUQXOCREB-NKWVEPMBSA-N 1 3 171.244 -0.941 10 0 ABAEHO C[NH2+][C@@H]1CCNCC[C@@H]1C(N)=O 215422148 573830720 /nfs/dbraw/zinc/83/07/20/573830720.db2.gz FTESHSUQXOCREB-NKWVEPMBSA-N 1 3 171.244 -0.941 10 0 ABAEHO COCC[N@H+](C[C@H](O)CN)C(C)C 131220093 573831285 /nfs/dbraw/zinc/83/12/85/573831285.db2.gz HUQYVKVFOJIDSX-SECBINFHSA-N 1 3 190.287 -0.337 10 0 ABAEHO COCC[N@@H+](C[C@H](O)CN)C(C)C 131220093 573831290 /nfs/dbraw/zinc/83/12/90/573831290.db2.gz HUQYVKVFOJIDSX-SECBINFHSA-N 1 3 190.287 -0.337 10 0 ABAEHO C[C@@H](OCCN(C)CCO)C(N)=[NH2+] 393564330 573831443 /nfs/dbraw/zinc/83/14/43/573831443.db2.gz HHRCMPWMTZMRLE-SSDOTTSWSA-N 1 3 189.259 -0.748 10 0 ABAEHO [NH3+]CCc1noc([C@@H]2CCCN2)n1 258151440 573831548 /nfs/dbraw/zinc/83/15/48/573831548.db2.gz WFDRODPSCUMNQB-LURJTMIESA-N 1 3 182.227 -0.005 10 0 ABAEHO CN1CC[C@H]([C@H]([NH3+])[C@@H]2COCCN2)C1 259207010 573832142 /nfs/dbraw/zinc/83/21/42/573832142.db2.gz DRIGAIYJFNSILM-GUBZILKMSA-N 1 3 199.298 -0.746 10 0 ABAEHO C[N@@H+]1CC[C@H]([C@H](N)[C@@H]2COCCN2)C1 259207010 573832149 /nfs/dbraw/zinc/83/21/49/573832149.db2.gz DRIGAIYJFNSILM-GUBZILKMSA-N 1 3 199.298 -0.746 10 0 ABAEHO C[N@H+]1CC[C@H]([C@H](N)[C@@H]2COCCN2)C1 259207010 573832155 /nfs/dbraw/zinc/83/21/55/573832155.db2.gz DRIGAIYJFNSILM-GUBZILKMSA-N 1 3 199.298 -0.746 10 0 ABAEHO C[C@H](OCCN(C)CCO)C(N)=[NH2+] 393564333 573832357 /nfs/dbraw/zinc/83/23/57/573832357.db2.gz HHRCMPWMTZMRLE-ZETCQYMHSA-N 1 3 189.259 -0.748 10 0 ABAEHO NC[C@H]1CN([C@@H]2CC[NH2+]C2)C(=O)O1 258159275 573846623 /nfs/dbraw/zinc/84/66/23/573846623.db2.gz LQUOSVRWAZVUEA-RQJHMYQMSA-N 1 3 185.227 -0.872 10 0 ABAEHO CC[NH2+]CCN[C@@H]1CCN(C)C1 258970453 573846813 /nfs/dbraw/zinc/84/68/13/573846813.db2.gz TXXBCXOQRVFNIT-SECBINFHSA-N 1 3 171.288 -0.110 10 0 ABAEHO CC[C@](C)(C[NH3+])NCCn1cncn1 308453108 573847911 /nfs/dbraw/zinc/84/79/11/573847911.db2.gz CZIVIDLCSLXXKM-SECBINFHSA-N 1 3 197.286 -0.005 10 0 ABAEHO OC[C@@H]1[C@H]2CN(C[C@@H]3CC[NH2+]C3)C[C@H]21 257887893 573847323 /nfs/dbraw/zinc/84/73/23/573847323.db2.gz GGBZKVYJVGZHHJ-ZNSHCXBVSA-N 1 3 196.294 -0.234 10 0 ABAEHO OC[C@@H]1[C@H]2CN(C[C@H]3CC[NH2+]C3)C[C@H]21 257887891 573847562 /nfs/dbraw/zinc/84/75/62/573847562.db2.gz GGBZKVYJVGZHHJ-UKKRHICBSA-N 1 3 196.294 -0.234 10 0 ABAEHO C[NH+](C)C[C@H]1CNC[C@@H](C(N)=O)C1 215442500 573847578 /nfs/dbraw/zinc/84/75/78/573847578.db2.gz VHJBWPMUKFZUKL-SFYZADRCSA-N 1 3 185.271 -0.741 10 0 ABAEHO C[C@@H](C[N@@H+]1CC[C@@](C)(CN)C1)C(N)=O 308458453 573861855 /nfs/dbraw/zinc/86/18/55/573861855.db2.gz DTRJPRMBBUPWMD-WPRPVWTQSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@@H](C[N@H+]1CC[C@@](C)(CN)C1)C(N)=O 308458453 573861859 /nfs/dbraw/zinc/86/18/59/573861859.db2.gz DTRJPRMBBUPWMD-WPRPVWTQSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@@H](C[N@@H+]1CC[C@](C)(CN)C1)C(N)=O 308458451 573862143 /nfs/dbraw/zinc/86/21/43/573862143.db2.gz DTRJPRMBBUPWMD-WCBMZHEXSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@@H](C[N@H+]1CC[C@](C)(CN)C1)C(N)=O 308458451 573862149 /nfs/dbraw/zinc/86/21/49/573862149.db2.gz DTRJPRMBBUPWMD-WCBMZHEXSA-N 1 3 199.298 -0.222 10 0 ABAEHO [NH3+]CCNC(=O)N[C@H]1CCCCN1 258439423 573865398 /nfs/dbraw/zinc/86/53/98/573865398.db2.gz JTFBFSFGYUIMOB-ZETCQYMHSA-N 1 3 186.259 -0.656 10 0 ABAEHO C[C@@H]1CCCCN1CC(=O)NCC[NH3+] 40605506 573875807 /nfs/dbraw/zinc/87/58/07/573875807.db2.gz CGYNRCFGSVDVGI-SECBINFHSA-N 1 3 199.298 -0.064 10 0 ABAEHO C[C@H]1CCCN1CC(=O)NCC[NH3+] 40605666 573876167 /nfs/dbraw/zinc/87/61/67/573876167.db2.gz QZLVJNJONWWPIF-QMMMGPOBSA-N 1 3 185.271 -0.454 10 0 ABAEHO C[C@H]1CCCCN1CC(=O)NCC[NH3+] 40605507 573876348 /nfs/dbraw/zinc/87/63/48/573876348.db2.gz CGYNRCFGSVDVGI-VIFPVBQESA-N 1 3 199.298 -0.064 10 0 ABAEHO C1C[C@@H]2[C@H](NC3CNC3)CC[N@@H+]2C1 84418224 573878512 /nfs/dbraw/zinc/87/85/12/573878512.db2.gz MEQVHTFEXSDCDP-NXEZZACHSA-N 1 3 181.283 -0.216 10 0 ABAEHO C1C[C@@H]2[C@H](NC3CNC3)CC[N@H+]2C1 84418224 573878517 /nfs/dbraw/zinc/87/85/17/573878517.db2.gz MEQVHTFEXSDCDP-NXEZZACHSA-N 1 3 181.283 -0.216 10 0 ABAEHO C1C[C@@H]2[C@H](NC3C[NH2+]C3)CCN2C1 84418224 573878522 /nfs/dbraw/zinc/87/85/22/573878522.db2.gz MEQVHTFEXSDCDP-NXEZZACHSA-N 1 3 181.283 -0.216 10 0 ABAEHO C1C[C@H]2[C@@H](NC3CNC3)CC[N@@H+]2C1 84418231 573878608 /nfs/dbraw/zinc/87/86/08/573878608.db2.gz MEQVHTFEXSDCDP-UWVGGRQHSA-N 1 3 181.283 -0.216 10 0 ABAEHO C1C[C@H]2[C@@H](NC3CNC3)CC[N@H+]2C1 84418231 573878612 /nfs/dbraw/zinc/87/86/12/573878612.db2.gz MEQVHTFEXSDCDP-UWVGGRQHSA-N 1 3 181.283 -0.216 10 0 ABAEHO C1C[C@H]2[C@@H](NC3C[NH2+]C3)CCN2C1 84418231 573878616 /nfs/dbraw/zinc/87/86/16/573878616.db2.gz MEQVHTFEXSDCDP-UWVGGRQHSA-N 1 3 181.283 -0.216 10 0 ABAEHO CN1CCC(NC2C[NH2+]C2)CC1 84416838 573878741 /nfs/dbraw/zinc/87/87/41/573878741.db2.gz XSVMOQAEPHTTQI-UHFFFAOYSA-N 1 3 169.272 -0.358 10 0 ABAEHO CN1CC[C@@H](C(=O)CC2=[NH+]CCN2)C1 259219846 573886450 /nfs/dbraw/zinc/88/64/50/573886450.db2.gz OFIZQPPBFYNINJ-MRVPVSSYSA-N 1 3 195.266 -0.101 10 0 ABAEHO C[C@H]([NH3+])[C@H]1CN(C)CCCN1C 125369419 573886580 /nfs/dbraw/zinc/88/65/80/573886580.db2.gz XUHZIMVCOBISQH-DTWKUNHWSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@H](N)[C@H]1C[N@H+](C)CCCN1C 125369419 573886586 /nfs/dbraw/zinc/88/65/86/573886586.db2.gz XUHZIMVCOBISQH-DTWKUNHWSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@H](N)[C@H]1C[N@@H+](C)CCCN1C 125369419 573886590 /nfs/dbraw/zinc/88/65/90/573886590.db2.gz XUHZIMVCOBISQH-DTWKUNHWSA-N 1 3 171.288 -0.031 10 0 ABAEHO N[C@@H]1CCC=C[C@@H]1[NH3+] 144993151 573890157 /nfs/dbraw/zinc/89/01/57/573890157.db2.gz JKOVPYIQCZTDND-NTSWFWBYSA-N 1 3 112.176 -0.009 10 0 ABAEHO OC1CC(NC2CC[NH2+]CC2)C1 84442282 573890649 /nfs/dbraw/zinc/89/06/49/573890649.db2.gz KVURKCDENLADRZ-UHFFFAOYSA-N 1 3 170.256 -0.149 10 0 ABAEHO OC1CC([NH2+]C2CCNCC2)C1 84442282 573890653 /nfs/dbraw/zinc/89/06/53/573890653.db2.gz KVURKCDENLADRZ-UHFFFAOYSA-N 1 3 170.256 -0.149 10 0 ABAEHO N[C@H]1CCC=C[C@H]1[NH3+] 144993565 573890828 /nfs/dbraw/zinc/89/08/28/573890828.db2.gz JKOVPYIQCZTDND-RITPCOANSA-N 1 3 112.176 -0.009 10 0 ABAEHO CC1(C)O[C@H](N)[C@@H](CC[NH3+])O1 238189355 573901250 /nfs/dbraw/zinc/90/12/50/573901250.db2.gz XUBSFAGHLUIETP-RITPCOANSA-N 1 3 160.217 -0.229 10 0 ABAEHO CN(C)[C@H](C(N)=O)C1CC[NH+](C)CC1 259237030 573913971 /nfs/dbraw/zinc/91/39/71/573913971.db2.gz RBVFQCFCSLOYNW-VIFPVBQESA-N 1 3 199.298 -0.256 10 0 ABAEHO CN1CCC[C@@H](C[NH2+]CC(N)=O)C1 44537280 573915513 /nfs/dbraw/zinc/91/55/13/573915513.db2.gz BZMMFXXFPCAXAS-QMMMGPOBSA-N 1 3 185.271 -0.597 10 0 ABAEHO CC1(C)O[C@H]2[C@@H](CC[NH3+])NC[C@H]2O1 238188890 573926709 /nfs/dbraw/zinc/92/67/09/573926709.db2.gz SPLRHJXPTWADCG-PRJMDXOYSA-N 1 3 186.255 -0.173 10 0 ABAEHO CC[C@@H](C[NH3+])C(=O)N[C@H]1CCN(C)C1 44805333 573934245 /nfs/dbraw/zinc/93/42/45/573934245.db2.gz CQDXBPWEIANAEA-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[NH2+]CCc1noc(CCN(C)C)n1 257907061 573940560 /nfs/dbraw/zinc/94/05/60/573940560.db2.gz FASQSVNAGYFMKZ-UHFFFAOYSA-N 1 3 198.270 -0.064 10 0 ABAEHO NCC[NH2+][C@@H]1CCN2CCC[C@H]12 123156265 573940851 /nfs/dbraw/zinc/94/08/51/573940851.db2.gz INPLQVNPQZPYDT-RKDXNWHRSA-N 1 3 169.272 -0.229 10 0 ABAEHO CNC[C@@H](O)[C@@H]1CCCC[NH2+]1 84991890 573941011 /nfs/dbraw/zinc/94/10/11/573941011.db2.gz BKNWRCHBBSCCNG-JGVFFNPUSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[NH2+]C[C@@H](O)[C@@H]1CCCCN1 84991890 573941016 /nfs/dbraw/zinc/94/10/16/573941016.db2.gz BKNWRCHBBSCCNG-JGVFFNPUSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[C@H]1C[N@H+](CCC(N)=O)C[C@@]1(C)CN 308468081 573941079 /nfs/dbraw/zinc/94/10/79/573941079.db2.gz HSIYDIGDZZNWGH-WCBMZHEXSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@H]1C[N@@H+](CCC(N)=O)C[C@@]1(C)CN 308468081 573941081 /nfs/dbraw/zinc/94/10/81/573941081.db2.gz HSIYDIGDZZNWGH-WCBMZHEXSA-N 1 3 199.298 -0.222 10 0 ABAEHO NCC[NH2+][C@@H]1CCN2CCC[C@@H]12 123156505 573941090 /nfs/dbraw/zinc/94/10/90/573941090.db2.gz INPLQVNPQZPYDT-BDAKNGLRSA-N 1 3 169.272 -0.229 10 0 ABAEHO C[C@@H]1C[N@H+](CCC(N)=O)C[C@@]1(C)CN 308468076 573941134 /nfs/dbraw/zinc/94/11/34/573941134.db2.gz HSIYDIGDZZNWGH-PSASIEDQSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@@H]1C[N@@H+](CCC(N)=O)C[C@@]1(C)CN 308468076 573941139 /nfs/dbraw/zinc/94/11/39/573941139.db2.gz HSIYDIGDZZNWGH-PSASIEDQSA-N 1 3 199.298 -0.222 10 0 ABAEHO NC[C@@H](O)[C@@H]1CCC[NH2+]1 84991636 573941231 /nfs/dbraw/zinc/94/12/31/573941231.db2.gz HBQDNRCHOYCPCP-NTSWFWBYSA-N 1 3 130.191 -0.942 10 0 ABAEHO CN1CC[C@H](N2C(=O)OC[C@H]2C[NH3+])C1 258184507 573941265 /nfs/dbraw/zinc/94/12/65/573941265.db2.gz OZAWLRDNJHKSEE-JGVFFNPUSA-N 1 3 199.254 -0.530 10 0 ABAEHO CC[NH2+][C@@H](C)[C@@H](O)CNC 84992196 573941278 /nfs/dbraw/zinc/94/12/78/573941278.db2.gz BGBPCKGRDJLDSN-BQBZGAKWSA-N 1 3 146.234 -0.435 10 0 ABAEHO CCN[C@@H](C)[C@@H](O)C[NH2+]C 84992196 573941283 /nfs/dbraw/zinc/94/12/83/573941283.db2.gz BGBPCKGRDJLDSN-BQBZGAKWSA-N 1 3 146.234 -0.435 10 0 ABAEHO CNC[C@@H](O)[C@H]1CCCC[NH2+]1 84991893 573941384 /nfs/dbraw/zinc/94/13/84/573941384.db2.gz BKNWRCHBBSCCNG-HTQZYQBOSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[NH2+]C[C@@H](O)[C@H]1CCCCN1 84991893 573941388 /nfs/dbraw/zinc/94/13/88/573941388.db2.gz BKNWRCHBBSCCNG-HTQZYQBOSA-N 1 3 158.245 -0.291 10 0 ABAEHO CN1CC[C@H](N2C(=O)OC[C@@H]2C[NH3+])C1 258184515 573941528 /nfs/dbraw/zinc/94/15/28/573941528.db2.gz OZAWLRDNJHKSEE-YUMQZZPRSA-N 1 3 199.254 -0.530 10 0 ABAEHO CCN[C@H](C)[C@H](O)C[NH3+] 84991703 573941638 /nfs/dbraw/zinc/94/16/38/573941638.db2.gz SJXMARPERNSYJM-PHDIDXHHSA-N 1 3 132.207 -0.696 10 0 ABAEHO CCN[C@@H](C)[C@@H](O)C[NH3+] 84991705 573941790 /nfs/dbraw/zinc/94/17/90/573941790.db2.gz SJXMARPERNSYJM-WDSKDSINSA-N 1 3 132.207 -0.696 10 0 ABAEHO CN(C)C(=O)[C@H](N)C1CC[NH+](C)CC1 259025529 573947620 /nfs/dbraw/zinc/94/76/20/573947620.db2.gz JEPSJYXOEYXBFR-SECBINFHSA-N 1 3 199.298 -0.256 10 0 ABAEHO NC(=[NH2+])CCN1CCC[C@@H]1CO 42432930 573948022 /nfs/dbraw/zinc/94/80/22/573948022.db2.gz GDURIQMPDDFCJV-SSDOTTSWSA-N 1 3 171.244 -0.231 10 0 ABAEHO CC[C@H](N)C[NH2+]C[C@H](COC)OC 234026130 573948153 /nfs/dbraw/zinc/94/81/53/573948153.db2.gz JYQLSRIDLQLHLS-DTWKUNHWSA-N 1 3 190.287 -0.025 10 0 ABAEHO C[C@H]1CC[C@H](C(N)=O)C[N@@H+]1CCCN 42428150 573952067 /nfs/dbraw/zinc/95/20/67/573952067.db2.gz IMJPKRQRPWDQDT-IUCAKERBSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H]1CC[C@H](C(N)=O)C[N@H+]1CCCN 42428150 573952073 /nfs/dbraw/zinc/95/20/73/573952073.db2.gz IMJPKRQRPWDQDT-IUCAKERBSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H]1CC[C@H](C(N)=O)CN1CCC[NH3+] 42428150 573952077 /nfs/dbraw/zinc/95/20/77/573952077.db2.gz IMJPKRQRPWDQDT-IUCAKERBSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H]1CC[C@@H](C(N)=O)C[N@@H+]1CCCN 42428152 573952271 /nfs/dbraw/zinc/95/22/71/573952271.db2.gz IMJPKRQRPWDQDT-DTWKUNHWSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H]1CC[C@@H](C(N)=O)C[N@H+]1CCCN 42428152 573952274 /nfs/dbraw/zinc/95/22/74/573952274.db2.gz IMJPKRQRPWDQDT-DTWKUNHWSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H]1CC[C@@H](C(N)=O)CN1CCC[NH3+] 42428152 573952278 /nfs/dbraw/zinc/95/22/78/573952278.db2.gz IMJPKRQRPWDQDT-DTWKUNHWSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H]([NH2+]C[C@H]1CNC(=O)C1)C1CNC1 686251484 573955453 /nfs/dbraw/zinc/95/54/53/573955453.db2.gz LPVOJTMTHBXLEX-SFYZADRCSA-N 1 3 197.282 -0.680 10 0 ABAEHO C[C@H]([NH2+]C[C@@H]1CNC(=O)C1)C1CNC1 686251482 573955504 /nfs/dbraw/zinc/95/55/04/573955504.db2.gz LPVOJTMTHBXLEX-JGVFFNPUSA-N 1 3 197.282 -0.680 10 0 ABAEHO [NH3+][C@]12CCNC[C@H]1C2 257912028 573955656 /nfs/dbraw/zinc/95/56/56/573955656.db2.gz AZIUWAXCUCOGRF-RITPCOANSA-N 1 3 112.176 -0.303 10 0 ABAEHO N[C@]12CC[NH2+]C[C@H]1C2 257912028 573955660 /nfs/dbraw/zinc/95/56/60/573955660.db2.gz AZIUWAXCUCOGRF-RITPCOANSA-N 1 3 112.176 -0.303 10 0 ABAEHO C[C@@H]([NH2+]C[C@@H]1CNC(=O)C1)C1CNC1 686251480 573955865 /nfs/dbraw/zinc/95/58/65/573955865.db2.gz LPVOJTMTHBXLEX-HTQZYQBOSA-N 1 3 197.282 -0.680 10 0 ABAEHO CCOC1(CC[NH3+])CNC1 259249644 573955920 /nfs/dbraw/zinc/95/59/20/573955920.db2.gz KYEDITJVWCIEQC-UHFFFAOYSA-N 1 3 144.218 -0.286 10 0 ABAEHO Cn1c2c(cc(CN)c1=O)C[NH2+]C2 257920027 573963422 /nfs/dbraw/zinc/96/34/22/573963422.db2.gz RHPYGFTUQCAZLM-UHFFFAOYSA-N 1 3 179.223 -0.553 10 0 ABAEHO [NH3+]CCCCNC1COC1 87597230 573965615 /nfs/dbraw/zinc/96/56/15/573965615.db2.gz MDQRJLSNRMACRI-UHFFFAOYSA-N 1 3 144.218 -0.286 10 0 ABAEHO C[C@H](C[NH3+])CSC[C@@H](N)C(N)=O 127790195 573965627 /nfs/dbraw/zinc/96/56/27/573965627.db2.gz JAESKWLAMANTTI-PHDIDXHHSA-N 1 3 191.300 -0.873 10 0 ABAEHO C[C@H](CC[NH3+])SC[C@H](N)C(N)=O 127790674 573965721 /nfs/dbraw/zinc/96/57/21/573965721.db2.gz UCWPSDOKCRVTBJ-RITPCOANSA-N 1 3 191.300 -0.731 10 0 ABAEHO C[C@@H]([NH3+])CCSC[C@@H](N)C(N)=O 127789282 573965970 /nfs/dbraw/zinc/96/59/70/573965970.db2.gz IEHVPQFPJZRWNY-PHDIDXHHSA-N 1 3 191.300 -0.731 10 0 ABAEHO CC[C@@H]([NH3+])[C@@H](O)CN 259262142 573990946 /nfs/dbraw/zinc/99/09/46/573990946.db2.gz GVXUJMQCQFLYQE-UHNVWZDZSA-N 1 3 118.180 -0.957 10 0 ABAEHO CC[C@@H](N)[C@@H](O)C[NH3+] 259262142 573990948 /nfs/dbraw/zinc/99/09/48/573990948.db2.gz GVXUJMQCQFLYQE-UHNVWZDZSA-N 1 3 118.180 -0.957 10 0 ABAEHO [NH3+]C1CC(NC[C@@H]2COCCO2)C1 87651702 573995881 /nfs/dbraw/zinc/99/58/81/573995881.db2.gz ZKTYQYGIEKJBJY-AMDVSUOASA-N 1 3 186.255 -0.519 10 0 ABAEHO [NH3+]C1CC(NC[C@@H]2CCC(=O)N2)C1 87652000 573995300 /nfs/dbraw/zinc/99/53/00/573995300.db2.gz MXFJHQVSNQDELO-WTIBDHCWSA-N 1 3 183.255 -0.656 10 0 ABAEHO [NH3+]C1CC(NC2CC(O)C2)C1 87652116 573995338 /nfs/dbraw/zinc/99/53/38/573995338.db2.gz VYRJGIQVEGFYPM-UHFFFAOYSA-N 1 3 156.229 -0.411 10 0 ABAEHO C[C@@H](O)CNC1CC([NH3+])C1 87651339 573995428 /nfs/dbraw/zinc/99/54/28/573995428.db2.gz WFHLHJRIHCWBAU-GRQBKTHUSA-N 1 3 144.218 -0.554 10 0 ABAEHO COCCNC1CC([NH3+])C1 87651038 573995456 /nfs/dbraw/zinc/99/54/56/573995456.db2.gz YHHRPWBSJSCNPZ-UHFFFAOYSA-N 1 3 144.218 -0.288 10 0 ABAEHO C[C@H](O)CC[NH2+]C1CC(N)C1 87652044 573995489 /nfs/dbraw/zinc/99/54/89/573995489.db2.gz SDQWTGZXDCMFRP-KKMMWDRVSA-N 1 3 158.245 -0.163 10 0 ABAEHO [NH3+]C1CC(NCCO)C1 87651307 573995599 /nfs/dbraw/zinc/99/55/99/573995599.db2.gz MMGXRBHVWIRDAK-UHFFFAOYSA-N 1 3 130.191 -0.942 10 0 ABAEHO CN1CC[C@@H](NC2CC([NH3+])C2)C1 87651747 573995612 /nfs/dbraw/zinc/99/56/12/573995612.db2.gz MXVGJSFALYVLFR-QJAFJHJLSA-N 1 3 169.272 -0.230 10 0 ABAEHO CN(C)CCNC1CC([NH3+])C1 87651015 573995697 /nfs/dbraw/zinc/99/56/97/573995697.db2.gz OVSKWDOYSNJXGT-UHFFFAOYSA-N 1 3 157.261 -0.373 10 0 ABAEHO C[NH+](C)CCCN1CC[C@@H](C(N)=O)C1 259270975 574005642 /nfs/dbraw/zinc/00/56/42/574005642.db2.gz JWOAKXBADUCPOA-SECBINFHSA-N 1 3 199.298 -0.255 10 0 ABAEHO [NH3+]C1CC(N[C@@H]2CCOC2)C1 87783893 574033217 /nfs/dbraw/zinc/03/32/17/574033217.db2.gz BOZGESOITLUTRU-ZUEIMRROSA-N 1 3 156.229 -0.145 10 0 ABAEHO [NH3+]C1CC(N[C@H]2CCOC2)C1 87783895 574033991 /nfs/dbraw/zinc/03/39/91/574033991.db2.gz BOZGESOITLUTRU-WTIBDHCWSA-N 1 3 156.229 -0.145 10 0 ABAEHO CCNCC(=O)NCC[C@@H]1CCC[NH2+]1 393610930 574040033 /nfs/dbraw/zinc/04/00/33/574040033.db2.gz GFVMERHBXYZRMD-VIFPVBQESA-N 1 3 199.298 -0.146 10 0 ABAEHO NNc1cc(N2CCNCC2)nc[nH+]1 87880543 574048718 /nfs/dbraw/zinc/04/87/18/574048718.db2.gz XLYOQENYMYSTCG-UHFFFAOYSA-N 1 3 194.242 -0.828 10 0 ABAEHO NNc1nc(N2CCNCC2)cc[nH+]1 87880554 574048423 /nfs/dbraw/zinc/04/84/23/574048423.db2.gz GFMYGHCYWXQQER-UHFFFAOYSA-N 1 3 194.242 -0.828 10 0 ABAEHO NNc1cccc(N2CCNCC2)[nH+]1 87880534 574048624 /nfs/dbraw/zinc/04/86/24/574048624.db2.gz LJMKCTRVCNHQIU-UHFFFAOYSA-N 1 3 193.254 -0.223 10 0 ABAEHO NC(=O)[C@H]1CCN1[C@@H]1CC[C@@H](C[NH3+])C1 757155106 629716377 /nfs/dbraw/zinc/71/63/77/629716377.db2.gz CVCAMBZHXWUXAL-IWSPIJDZSA-N 1 3 197.282 -0.327 10 0 ABAEHO NC(=O)[C@@H]1CCN1C1CCC([NH3+])CC1 757155830 629716725 /nfs/dbraw/zinc/71/67/25/629716725.db2.gz HXQAFVXOFGGWSB-HACHORDNSA-N 1 3 197.282 -0.184 10 0 ABAEHO NC(=O)[C@H]1CCN1C1CCC([NH3+])CC1 757155823 629717149 /nfs/dbraw/zinc/71/71/49/629717149.db2.gz HXQAFVXOFGGWSB-AMDVSUOASA-N 1 3 197.282 -0.184 10 0 ABAEHO NC(=O)[C@H]1CCN1[C@H]1CC[C@@H](C[NH3+])C1 757155105 629717373 /nfs/dbraw/zinc/71/73/73/629717373.db2.gz CVCAMBZHXWUXAL-HRDYMLBCSA-N 1 3 197.282 -0.327 10 0 ABAEHO NC(=O)[C@@H]1CCN1[C@H]1CC[C@@H](C[NH3+])C1 757155107 629720167 /nfs/dbraw/zinc/72/01/67/629720167.db2.gz CVCAMBZHXWUXAL-VGMNWLOBSA-N 1 3 197.282 -0.327 10 0 ABAEHO NC(=O)[C@@H]1CCN1[C@@H]1CC[C@@H](C[NH3+])C1 757155104 629721242 /nfs/dbraw/zinc/72/12/42/629721242.db2.gz CVCAMBZHXWUXAL-HLTSFMKQSA-N 1 3 197.282 -0.327 10 0 ABAEHO CN1CCC[C@@H](NC(=O)[C@@H]2C[C@@H]2[NH3+])C1 50464488 629819660 /nfs/dbraw/zinc/81/96/60/629819660.db2.gz QPUAIVCSASJXIG-HLTSFMKQSA-N 1 3 197.282 -0.456 10 0 ABAEHO CN1CCC[C@H](NC(=O)[C@@H]2C[C@@H]2[NH3+])C1 50464486 629820623 /nfs/dbraw/zinc/82/06/23/629820623.db2.gz QPUAIVCSASJXIG-YIZRAAEISA-N 1 3 197.282 -0.456 10 0 ABAEHO CN(C)[C@H]1CCN(C(=O)C2C[NH2+]C2)C1 84412041 522102384 /nfs/dbraw/zinc/10/23/84/522102384.db2.gz YPGUSVFFQJAZHE-VIFPVBQESA-N 1 3 197.282 -0.632 10 0 ABAEHO NCC(=O)N1CC[C@]2(CCC[NH2+]C2)C1 306244297 630088716 /nfs/dbraw/zinc/08/87/16/630088716.db2.gz XWAKPJYPDIKPDN-JTQLQIEISA-N 1 3 197.282 -0.453 10 0 ABAEHO NCC(=O)N1CC[C@@]2(CCC[NH2+]C2)C1 306244298 630089282 /nfs/dbraw/zinc/08/92/82/630089282.db2.gz XWAKPJYPDIKPDN-SNVBAGLBSA-N 1 3 197.282 -0.453 10 0 ABAEHO CCC[C@@H](N)C(=O)N[C@H](C[NH3+])C1CC1 380118768 630832507 /nfs/dbraw/zinc/83/25/07/630832507.db2.gz PXPRKYFHCZFKFP-RKDXNWHRSA-N 1 3 199.298 -0.033 10 0 ABAEHO CCC[C@@H](N)C(=O)N[C@@H](C[NH3+])C1CC1 380118388 630833530 /nfs/dbraw/zinc/83/35/30/630833530.db2.gz PXPRKYFHCZFKFP-BDAKNGLRSA-N 1 3 199.298 -0.033 10 0 ABAEHO Cc1ccc(CNC(CN)C[NH3+])nc1 923358408 630893789 /nfs/dbraw/zinc/89/37/89/630893789.db2.gz AZBQWBUREZCOEQ-UHFFFAOYSA-N 1 3 194.282 -0.234 10 0 ABAEHO NCC12CC(C[N@@H+]1CCO)C2 923392579 630897095 /nfs/dbraw/zinc/89/70/95/630897095.db2.gz YMJJPUUYMFVDEV-UHFFFAOYSA-N 1 3 156.229 -0.598 10 0 ABAEHO NCC12CC(C[N@H+]1CCO)C2 923392579 630897098 /nfs/dbraw/zinc/89/70/98/630897098.db2.gz YMJJPUUYMFVDEV-UHFFFAOYSA-N 1 3 156.229 -0.598 10 0 ABAEHO FCCCN1CCNCC[NH2+]CC1 923459336 630899151 /nfs/dbraw/zinc/89/91/51/630899151.db2.gz FMVJVBCHDFMYTN-UHFFFAOYSA-N 1 3 189.278 -0.159 10 0 ABAEHO C1C[NH2+]CCN(CC2CC2)CCN1 923460033 630900830 /nfs/dbraw/zinc/90/08/30/630900830.db2.gz OMRRJQVMOSWKLM-UHFFFAOYSA-N 1 3 183.299 -0.109 10 0 ABAEHO [NH3+][C@@H]1CCNC[C@H]1c1cncnc1 757211728 630933481 /nfs/dbraw/zinc/93/34/81/630933481.db2.gz IPXHYZYOVAGDBA-DTWKUNHWSA-N 1 3 178.239 -0.119 10 0 ABAEHO [NH3+][C@@H]1CCNC[C@@H]1c1cncnc1 757211734 630933599 /nfs/dbraw/zinc/93/35/99/630933599.db2.gz IPXHYZYOVAGDBA-RKDXNWHRSA-N 1 3 178.239 -0.119 10 0 ABAEHO [NH3+][C@H]1CCNC[C@H]1c1cncnc1 757211730 630933765 /nfs/dbraw/zinc/93/37/65/630933765.db2.gz IPXHYZYOVAGDBA-IUCAKERBSA-N 1 3 178.239 -0.119 10 0 ABAEHO CN1C[C@@H]2CC[C@H](C1)C2[NH2+]CCO 924570989 631034624 /nfs/dbraw/zinc/03/46/24/631034624.db2.gz RPFYAFFBFAAINE-ULKQDVFKSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@@H](CC(N)=O)NC[C@@H]1C[NH2+]C[C@H]1C 925790898 631052211 /nfs/dbraw/zinc/05/22/11/631052211.db2.gz MQOVUMXLEMEIEE-VGMNWLOBSA-N 1 3 199.298 -0.305 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@H]1CN[C@H](C)CC(N)=O 925790897 631054948 /nfs/dbraw/zinc/05/49/48/631054948.db2.gz MQOVUMXLEMEIEE-HLTSFMKQSA-N 1 3 199.298 -0.305 10 0 ABAEHO C[N@@H+]1CCC[C@@H](C[C@@H](N)C(N)=O)C1 250651954 631162566 /nfs/dbraw/zinc/16/25/66/631162566.db2.gz WWLVVXDZWCARIQ-JGVFFNPUSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[N@H+]1CCC[C@@H](C[C@@H](N)C(N)=O)C1 250651954 631162570 /nfs/dbraw/zinc/16/25/70/631162570.db2.gz WWLVVXDZWCARIQ-JGVFFNPUSA-N 1 3 185.271 -0.469 10 0 ABAEHO CNC(=O)CN1CC[C@@H](C[NH3+])[C@H](C)C1 251790281 631164606 /nfs/dbraw/zinc/16/46/06/631164606.db2.gz NJTIYEYDKXRYJL-BDAKNGLRSA-N 1 3 199.298 -0.351 10 0 ABAEHO C[C@H]1CN(CC(N)=O)CC[C@H]1C[NH3+] 251554087 631164700 /nfs/dbraw/zinc/16/47/00/631164700.db2.gz BJRGESYAJIOVPO-YUMQZZPRSA-N 1 3 185.271 -0.612 10 0 ABAEHO COC[C@@H](O)CNCCC[NH+](C)C 68891445 1224174404 /nfs/dbraw/zinc/17/44/04/1224174404.db2.gz WFWMENUHBMAZHP-VIFPVBQESA-N 1 3 190.287 -0.465 10 0 ABAEHO [NH3+][C@H]1[C@H]2CC[C@@H]1CN(CCO)C2 306167881 1224244376 /nfs/dbraw/zinc/24/43/76/1224244376.db2.gz IEGXBCAXSDMSSY-AYMMMOKOSA-N 1 3 170.256 -0.352 10 0 ABAEHO O=C1C[C@H](C[NH2+]C2CCNCC2)CN1 307277633 1224281316 /nfs/dbraw/zinc/28/13/16/1224281316.db2.gz RYSGDJIMCWEJFV-MRVPVSSYSA-N 1 3 197.282 -0.536 10 0 ABAEHO O=C1C[C@@H](C[NH2+]C2CCNCC2)CN1 307277634 1224281419 /nfs/dbraw/zinc/28/14/19/1224281419.db2.gz RYSGDJIMCWEJFV-QMMMGPOBSA-N 1 3 197.282 -0.536 10 0 ABAEHO C[C@H](O)CN1C[C@H]2C[N@H+](C)C[C@H]2C1 307759651 1224291988 /nfs/dbraw/zinc/29/19/88/1224291988.db2.gz SMWWZORNSYMBPP-LPEHRKFASA-N 1 3 184.283 -0.139 10 0 ABAEHO C[C@H](O)CN1C[C@H]2C[N@@H+](C)C[C@H]2C1 307759651 1224291994 /nfs/dbraw/zinc/29/19/94/1224291994.db2.gz SMWWZORNSYMBPP-LPEHRKFASA-N 1 3 184.283 -0.139 10 0 ABAEHO Cn1cc(C(CN)C[NH3+])cn1 675055563 538448767 /nfs/dbraw/zinc/44/87/67/538448767.db2.gz WKTLHCPJJMZADG-UHFFFAOYSA-N 1 3 154.217 -0.579 10 0 ABAEHO NCc1cc(N2CC[NH2+]CC2)ccn1 61811773 527249129 /nfs/dbraw/zinc/24/91/29/527249129.db2.gz JSRVSNOUOQLWBM-UHFFFAOYSA-N 1 3 192.266 -0.050 10 0 ABAEHO N[C@@H]1CCO[C@]12CCC[NH2+]C2 675068665 537776790 /nfs/dbraw/zinc/77/67/90/537776790.db2.gz CQUJZJYQPHQSSX-SFYZADRCSA-N 1 3 156.229 -0.144 10 0 ABAEHO [NH3+][C@@H]1CCO[C@]12CCCNC2 675068665 537776796 /nfs/dbraw/zinc/77/67/96/537776796.db2.gz CQUJZJYQPHQSSX-SFYZADRCSA-N 1 3 156.229 -0.144 10 0 ABAEHO N[C@H]1CCO[C@]12CCC[NH2+]C2 675068666 537777591 /nfs/dbraw/zinc/77/75/91/537777591.db2.gz CQUJZJYQPHQSSX-YUMQZZPRSA-N 1 3 156.229 -0.144 10 0 ABAEHO [NH3+][C@H]1CCO[C@]12CCCNC2 675068666 537777597 /nfs/dbraw/zinc/77/75/97/537777597.db2.gz CQUJZJYQPHQSSX-YUMQZZPRSA-N 1 3 156.229 -0.144 10 0 ABAEHO [NH3+][C@H]1CCO[C@@]12CCCNC2 675068662 537778143 /nfs/dbraw/zinc/77/81/43/537778143.db2.gz CQUJZJYQPHQSSX-JGVFFNPUSA-N 1 3 156.229 -0.144 10 0 ABAEHO N[C@H]1CCO[C@@]12CCC[NH2+]C2 675068662 537778139 /nfs/dbraw/zinc/77/81/39/537778139.db2.gz CQUJZJYQPHQSSX-JGVFFNPUSA-N 1 3 156.229 -0.144 10 0 ABAEHO N[C@@H]1CCO[C@@]12CCC[NH2+]C2 675068657 537779405 /nfs/dbraw/zinc/77/94/05/537779405.db2.gz CQUJZJYQPHQSSX-HTQZYQBOSA-N 1 3 156.229 -0.144 10 0 ABAEHO [NH3+][C@@H]1CCO[C@@]12CCCNC2 675068657 537779408 /nfs/dbraw/zinc/77/94/08/537779408.db2.gz CQUJZJYQPHQSSX-HTQZYQBOSA-N 1 3 156.229 -0.144 10 0 ABAEHO N[C@]12C[C@H]1CO[C@@]21CC[NH2+]C1 675074094 537788771 /nfs/dbraw/zinc/78/87/71/537788771.db2.gz RJKXWIJTLSAWER-XLPZGREQSA-N 1 3 154.213 -0.534 10 0 ABAEHO C[NH2+]C[C@@]12CNC[C@]1(C(=O)OC)C2 675072955 537788994 /nfs/dbraw/zinc/78/89/94/537788994.db2.gz FAUIQUIQRCKRRW-IUCAKERBSA-N 1 3 184.239 -0.642 10 0 ABAEHO C[C@H](CO)NC[C@H]1C[NH2+]CC12CC2 675074941 537789466 /nfs/dbraw/zinc/78/94/66/537789466.db2.gz DOTHHENRSPGQMM-RKDXNWHRSA-N 1 3 184.283 -0.044 10 0 ABAEHO N[C@]12C[C@H]1CO[C@]21CC[NH2+]C1 675074089 537789653 /nfs/dbraw/zinc/78/96/53/537789653.db2.gz RJKXWIJTLSAWER-BIIVOSGPSA-N 1 3 154.213 -0.534 10 0 ABAEHO C[C@@H](CO)NC[C@@H]1C[NH2+]CC12CC2 675074940 537789805 /nfs/dbraw/zinc/78/98/05/537789805.db2.gz DOTHHENRSPGQMM-IUCAKERBSA-N 1 3 184.283 -0.044 10 0 ABAEHO C[C@H](CO)NC[C@@H]1C[NH2+]CC12CC2 675074929 537790758 /nfs/dbraw/zinc/79/07/58/537790758.db2.gz DOTHHENRSPGQMM-BDAKNGLRSA-N 1 3 184.283 -0.044 10 0 ABAEHO CCNC[C@]12C[NH2+]C[C@@]1(C(=O)OC)C2 675073013 537790915 /nfs/dbraw/zinc/79/09/15/537790915.db2.gz GOKLZLCIZLSITI-NXEZZACHSA-N 1 3 198.266 -0.251 10 0 ABAEHO CC[NH2+]C[C@]12CNC[C@@]1(C(=O)OC)C2 675073013 537790920 /nfs/dbraw/zinc/79/09/20/537790920.db2.gz GOKLZLCIZLSITI-NXEZZACHSA-N 1 3 198.266 -0.251 10 0 ABAEHO CCNC[C@@]12C[NH2+]C[C@]1(C(=O)OC)C2 675073020 537791213 /nfs/dbraw/zinc/79/12/13/537791213.db2.gz GOKLZLCIZLSITI-UWVGGRQHSA-N 1 3 198.266 -0.251 10 0 ABAEHO CC[NH2+]C[C@@]12CNC[C@]1(C(=O)OC)C2 675073020 537791218 /nfs/dbraw/zinc/79/12/18/537791218.db2.gz GOKLZLCIZLSITI-UWVGGRQHSA-N 1 3 198.266 -0.251 10 0 ABAEHO C[NH2+]C[C@]12CNC[C@@]1(C(=O)OC)C2 675072956 537791236 /nfs/dbraw/zinc/79/12/36/537791236.db2.gz FAUIQUIQRCKRRW-RKDXNWHRSA-N 1 3 184.239 -0.642 10 0 ABAEHO C[C@@H](CO)NC[C@H]1C[NH2+]CC12CC2 675074938 537791262 /nfs/dbraw/zinc/79/12/62/537791262.db2.gz DOTHHENRSPGQMM-DTWKUNHWSA-N 1 3 184.283 -0.044 10 0 ABAEHO CNCc1cc(C2C[NH2+]C2)n[nH]1 675075921 537791680 /nfs/dbraw/zinc/79/16/80/537791680.db2.gz GSEPEQFSFLNZMC-UHFFFAOYSA-N 1 3 166.228 -0.184 10 0 ABAEHO OCCNC[C@@H]1C[NH2+]CC12CC2 675075756 537792035 /nfs/dbraw/zinc/79/20/35/537792035.db2.gz UYSRNDVQRMUHEF-MRVPVSSYSA-N 1 3 170.256 -0.432 10 0 ABAEHO OCCNC[C@H]1C[NH2+]CC12CC2 675075766 537792510 /nfs/dbraw/zinc/79/25/10/537792510.db2.gz UYSRNDVQRMUHEF-QMMMGPOBSA-N 1 3 170.256 -0.432 10 0 ABAEHO CN(C)C[C@@H]1OC(=O)CC12C[NH2+]C2 675075927 537793620 /nfs/dbraw/zinc/79/36/20/537793620.db2.gz XCKBHFYJHCAASL-ZETCQYMHSA-N 1 3 184.239 -0.547 10 0 ABAEHO CN(C)C[C@H]1OC(=O)CC12C[NH2+]C2 675075926 537795211 /nfs/dbraw/zinc/79/52/11/537795211.db2.gz XCKBHFYJHCAASL-SSDOTTSWSA-N 1 3 184.239 -0.547 10 0 ABAEHO NCc1cc(C2C[NH2+]C2)n[nH]1 675076447 537795744 /nfs/dbraw/zinc/79/57/44/537795744.db2.gz NRPHBUKRKOZQCE-UHFFFAOYSA-N 1 3 152.201 -0.445 10 0 ABAEHO CC1=C[C@H]([NH3+])CNC1 675078077 537797359 /nfs/dbraw/zinc/79/73/59/537797359.db2.gz MGKADHQUEQVSPT-LURJTMIESA-N 1 3 112.176 -0.137 10 0 ABAEHO CC1=C[C@@H]([NH3+])CNC1 675078086 537798015 /nfs/dbraw/zinc/79/80/15/537798015.db2.gz MGKADHQUEQVSPT-ZCFIWIBFSA-N 1 3 112.176 -0.137 10 0 ABAEHO N[C@@]12CC[C@@H]([NH3+])[C@@H]1C2 685946154 537815838 /nfs/dbraw/zinc/81/58/38/537815838.db2.gz DFYFOSRFOOTDGH-KVQBGUIXSA-N 1 3 112.176 -0.175 10 0 ABAEHO N[C@]12CC[C@@H]([NH3+])[C@H]1C2 685946157 537816892 /nfs/dbraw/zinc/81/68/92/537816892.db2.gz DFYFOSRFOOTDGH-PBXRRBTRSA-N 1 3 112.176 -0.175 10 0 ABAEHO Cn1ncc(N)c1[C@@H]1CCNC[C@H]1[NH3+] 685948400 537821973 /nfs/dbraw/zinc/82/19/73/537821973.db2.gz MNLILGXCFIWSIT-RNFRBKRXSA-N 1 3 195.270 -0.594 10 0 ABAEHO Cn1ncc(N)c1[C@@H]1CCNC[C@@H]1[NH3+] 685948401 537822353 /nfs/dbraw/zinc/82/23/53/537822353.db2.gz MNLILGXCFIWSIT-RQJHMYQMSA-N 1 3 195.270 -0.594 10 0 ABAEHO Cn1ncc(N)c1[C@H]1CCNC[C@@H]1[NH3+] 685948398 537822487 /nfs/dbraw/zinc/82/24/87/537822487.db2.gz MNLILGXCFIWSIT-BQBZGAKWSA-N 1 3 195.270 -0.594 10 0 ABAEHO CNCc1cnn2c1C[C@@H]([NH3+])CC2 685947639 537822774 /nfs/dbraw/zinc/82/27/74/537822774.db2.gz YCPYAWFNSUPDGC-QMMMGPOBSA-N 1 3 180.255 -0.124 10 0 ABAEHO Cn1ncc(N)c1[C@H]1CCNC[C@H]1[NH3+] 685948399 537824213 /nfs/dbraw/zinc/82/42/13/537824213.db2.gz MNLILGXCFIWSIT-NKWVEPMBSA-N 1 3 195.270 -0.594 10 0 ABAEHO CNCc1cnn2c1C[C@H]([NH3+])CC2 685947635 537824229 /nfs/dbraw/zinc/82/42/29/537824229.db2.gz YCPYAWFNSUPDGC-MRVPVSSYSA-N 1 3 180.255 -0.124 10 0 ABAEHO F[C@@H]1CNCC[C@H]1N1CC[NH2+]CC1 685948486 537825552 /nfs/dbraw/zinc/82/55/52/537825552.db2.gz PBVVGGRGVXGWFR-RKDXNWHRSA-N 1 3 187.262 -0.408 10 0 ABAEHO F[C@H]1CNCC[C@@H]1N1CC[NH2+]CC1 685948485 537825842 /nfs/dbraw/zinc/82/58/42/537825842.db2.gz PBVVGGRGVXGWFR-IUCAKERBSA-N 1 3 187.262 -0.408 10 0 ABAEHO F[C@@H]1CNCC[C@@H]1N1CC[NH2+]CC1 685948483 537826421 /nfs/dbraw/zinc/82/64/21/537826421.db2.gz PBVVGGRGVXGWFR-BDAKNGLRSA-N 1 3 187.262 -0.408 10 0 ABAEHO F[C@H]1CNCC[C@H]1N1CC[NH2+]CC1 685948484 537827834 /nfs/dbraw/zinc/82/78/34/537827834.db2.gz PBVVGGRGVXGWFR-DTWKUNHWSA-N 1 3 187.262 -0.408 10 0 ABAEHO C1NCC23C[NH2+]CC12CSC3 685950109 537829662 /nfs/dbraw/zinc/82/96/62/537829662.db2.gz IAHHEDUMVQZXCC-UHFFFAOYSA-N 1 3 170.281 -0.088 10 0 ABAEHO CCC1(CN)C[NH2+]C1 685952759 537837414 /nfs/dbraw/zinc/83/74/14/537837414.db2.gz CTPZMRUIUHGPLR-UHFFFAOYSA-N 1 3 114.192 -0.055 10 0 ABAEHO N[C@H]1CC[N@@H+]([C@@H]2[C@H]3COC[C@H]32)C1 725269049 537928556 /nfs/dbraw/zinc/92/85/56/537928556.db2.gz BYLUXPSLEIOJGH-RBXMUDONSA-N 1 3 168.240 -0.336 10 0 ABAEHO N[C@H]1CC[N@H+]([C@@H]2[C@H]3COC[C@H]32)C1 725269049 537928564 /nfs/dbraw/zinc/92/85/64/537928564.db2.gz BYLUXPSLEIOJGH-RBXMUDONSA-N 1 3 168.240 -0.336 10 0 ABAEHO OCCNC[C@@H]1C[NH2+]CC12CCC2 725269806 537929223 /nfs/dbraw/zinc/92/92/23/537929223.db2.gz ZDVIXROABCQNCZ-SECBINFHSA-N 1 3 184.283 -0.042 10 0 ABAEHO OCCNC[C@H]1C[NH2+]CC12CCC2 725269807 537929452 /nfs/dbraw/zinc/92/94/52/537929452.db2.gz ZDVIXROABCQNCZ-VIFPVBQESA-N 1 3 184.283 -0.042 10 0 ABAEHO N[C@@H]1CC[N@@H+]([C@@H]2[C@H]3COC[C@H]32)C1 725269047 537930543 /nfs/dbraw/zinc/93/05/43/537930543.db2.gz BYLUXPSLEIOJGH-HXFLIBJXSA-N 1 3 168.240 -0.336 10 0 ABAEHO N[C@@H]1CC[N@H+]([C@@H]2[C@H]3COC[C@H]32)C1 725269047 537930548 /nfs/dbraw/zinc/93/05/48/537930548.db2.gz BYLUXPSLEIOJGH-HXFLIBJXSA-N 1 3 168.240 -0.336 10 0 ABAEHO CCOC(=O)C[C@H](N)[C@H]1CC[NH2+]C1 725272210 537932325 /nfs/dbraw/zinc/93/23/25/537932325.db2.gz ILFKHIXGDDQVSD-YUMQZZPRSA-N 1 3 186.255 -0.124 10 0 ABAEHO CCOC(=O)C[C@@H](N)[C@@H]1CC[NH2+]C1 725272205 537932835 /nfs/dbraw/zinc/93/28/35/537932835.db2.gz ILFKHIXGDDQVSD-HTQZYQBOSA-N 1 3 186.255 -0.124 10 0 ABAEHO CCOC(=O)C[C@H](N)[C@@H]1CC[NH2+]C1 725272208 537932874 /nfs/dbraw/zinc/93/28/74/537932874.db2.gz ILFKHIXGDDQVSD-SFYZADRCSA-N 1 3 186.255 -0.124 10 0 ABAEHO NCc1nc2c([nH]1)CC[C@@H]([NH3+])C2 725270856 537933160 /nfs/dbraw/zinc/93/31/60/537933160.db2.gz FXCFPYMBFIOTAT-RXMQYKEDSA-N 1 3 166.228 -0.316 10 0 ABAEHO CCOC(=O)C[C@@H](N)[C@H]1CC[NH2+]C1 725272207 537934336 /nfs/dbraw/zinc/93/43/36/537934336.db2.gz ILFKHIXGDDQVSD-JGVFFNPUSA-N 1 3 186.255 -0.124 10 0 ABAEHO NCc1nc2c([nH]1)CC[C@H]([NH3+])C2 725270857 537934650 /nfs/dbraw/zinc/93/46/50/537934650.db2.gz FXCFPYMBFIOTAT-YFKPBYRVSA-N 1 3 166.228 -0.316 10 0 ABAEHO COC(=O)[C@H]1CCNCC[C@@H]1[NH3+] 107225213 537957518 /nfs/dbraw/zinc/95/75/18/537957518.db2.gz UAQGEIPHFFZFNW-BQBZGAKWSA-N 1 3 172.228 -0.514 10 0 ABAEHO COC(=O)[C@@H]1CCNCC[C@H]1[NH3+] 107225216 537959286 /nfs/dbraw/zinc/95/92/86/537959286.db2.gz UAQGEIPHFFZFNW-RNFRBKRXSA-N 1 3 172.228 -0.514 10 0 ABAEHO COC(=O)[C@H]1CCNCC[C@H]1[NH3+] 107225218 537959313 /nfs/dbraw/zinc/95/93/13/537959313.db2.gz UAQGEIPHFFZFNW-NKWVEPMBSA-N 1 3 172.228 -0.514 10 0 ABAEHO COC(=O)[C@@H]1CCNCC[C@@H]1[NH3+] 107225210 537959348 /nfs/dbraw/zinc/95/93/48/537959348.db2.gz UAQGEIPHFFZFNW-RQJHMYQMSA-N 1 3 172.228 -0.514 10 0 ABAEHO C1NCC23C[NH2+]CC12COC3 113287673 537966539 /nfs/dbraw/zinc/96/65/39/537966539.db2.gz YEAQKYKUYPSKFY-UHFFFAOYSA-N 1 3 154.213 -0.804 10 0 ABAEHO C[C@H](CO)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 160927276 538053006 /nfs/dbraw/zinc/05/30/06/538053006.db2.gz JPAYYLPHXSAEBG-LPEHRKFASA-N 1 3 184.283 -0.234 10 0 ABAEHO C[C@H](CO)CN1C[C@H]2C[NH2+]C[C@@H]2C1 160927509 538055328 /nfs/dbraw/zinc/05/53/28/538055328.db2.gz JPAYYLPHXSAEBG-IVZWLZJFSA-N 1 3 184.283 -0.234 10 0 ABAEHO C[C@@H](CO)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 160927387 538056223 /nfs/dbraw/zinc/05/62/23/538056223.db2.gz JPAYYLPHXSAEBG-BBBLOLIVSA-N 1 3 184.283 -0.234 10 0 ABAEHO C[C@H](CO)CN1C[C@@H]2C[NH2+]C[C@H]2C1 252727589 538274639 /nfs/dbraw/zinc/27/46/39/538274639.db2.gz JPAYYLPHXSAEBG-GUBZILKMSA-N 1 3 184.283 -0.234 10 0 ABAEHO CCN(CC)CC(=O)NCC[NH2+]C 393610988 538441382 /nfs/dbraw/zinc/44/13/82/538441382.db2.gz GSPPZLITMLTPGG-UHFFFAOYSA-N 1 3 187.287 -0.336 10 0 ABAEHO NCc1cn([C@@H]2CC[NH2+]C2)cn1 669375011 538442338 /nfs/dbraw/zinc/44/23/38/538442338.db2.gz ORTTWPCWZUKUQE-MRVPVSSYSA-N 1 3 166.228 -0.124 10 0 ABAEHO NCc1cn([C@H]2CC[NH2+]C2)cn1 669375012 538442502 /nfs/dbraw/zinc/44/25/02/538442502.db2.gz ORTTWPCWZUKUQE-QMMMGPOBSA-N 1 3 166.228 -0.124 10 0 ABAEHO NCc1cn(C2C[NH2+]C2)cn1 669375350 538442657 /nfs/dbraw/zinc/44/26/57/538442657.db2.gz YVXPNOHFLBBETJ-UHFFFAOYSA-N 1 3 152.201 -0.514 10 0 ABAEHO C[C@@](O)(CC[NH3+])[C@H]1CNCCO1 669377218 538443344 /nfs/dbraw/zinc/44/33/44/538443344.db2.gz KAQAJYLKAYYNBC-HTQZYQBOSA-N 1 3 174.244 -0.925 10 0 ABAEHO C[C@@](O)(CC[NH3+])[C@@H]1CNCCO1 669377219 538443366 /nfs/dbraw/zinc/44/33/66/538443366.db2.gz KAQAJYLKAYYNBC-JGVFFNPUSA-N 1 3 174.244 -0.925 10 0 ABAEHO C[C@](O)(CC[NH3+])[C@H]1CNCCO1 669377220 538443404 /nfs/dbraw/zinc/44/34/04/538443404.db2.gz KAQAJYLKAYYNBC-SFYZADRCSA-N 1 3 174.244 -0.925 10 0 ABAEHO C[C@H](C[NH3+])[C@@](C)(O)[C@H]1CNCCO1 669377107 538443476 /nfs/dbraw/zinc/44/34/76/538443476.db2.gz GMADCSIOMDMCNB-IWSPIJDZSA-N 1 3 188.271 -0.679 10 0 ABAEHO C[C@](O)(CC[NH3+])[C@@H]1CNCCO1 669377221 538443501 /nfs/dbraw/zinc/44/35/01/538443501.db2.gz KAQAJYLKAYYNBC-YUMQZZPRSA-N 1 3 174.244 -0.925 10 0 ABAEHO C[C@H](C[NH3+])[C@@](C)(O)[C@@H]1CNCCO1 669377106 538443572 /nfs/dbraw/zinc/44/35/72/538443572.db2.gz GMADCSIOMDMCNB-HRDYMLBCSA-N 1 3 188.271 -0.679 10 0 ABAEHO C[C@H](C[NH3+])[C@](C)(O)[C@@H]1CNCCO1 669377108 538443609 /nfs/dbraw/zinc/44/36/09/538443609.db2.gz GMADCSIOMDMCNB-VGMNWLOBSA-N 1 3 188.271 -0.679 10 0 ABAEHO C[C@H](C[NH3+])[C@](C)(O)[C@H]1CNCCO1 669377105 538443778 /nfs/dbraw/zinc/44/37/78/538443778.db2.gz GMADCSIOMDMCNB-HLTSFMKQSA-N 1 3 188.271 -0.679 10 0 ABAEHO COC(=O)[C@@H]1C[NH2+]C[C@@H]2CCN(C)[C@H]21 669381242 541348880 /nfs/dbraw/zinc/34/88/80/541348880.db2.gz CRCXLQKOHAQBOT-DJLDLDEBSA-N 1 3 198.266 -0.301 10 0 ABAEHO COC(=O)[C@@H]1C[NH2+]C[C@@H]2CCN(C)[C@@H]21 669381245 541348967 /nfs/dbraw/zinc/34/89/67/541348967.db2.gz CRCXLQKOHAQBOT-YIZRAAEISA-N 1 3 198.266 -0.301 10 0 ABAEHO COC(=O)[C@@H]1C[NH2+]C[C@H]2CCN(C)[C@@H]21 669381243 541349583 /nfs/dbraw/zinc/34/95/83/541349583.db2.gz CRCXLQKOHAQBOT-HLTSFMKQSA-N 1 3 198.266 -0.301 10 0 ABAEHO COC(=O)[C@@H]1C[NH2+]C[C@H]2CCN(C)[C@H]21 669381244 541349737 /nfs/dbraw/zinc/34/97/37/541349737.db2.gz CRCXLQKOHAQBOT-IWSPIJDZSA-N 1 3 198.266 -0.301 10 0 ABAEHO NCc1cn([C@@H]2CC[C@H]([NH3+])C2)nn1 669380345 541349745 /nfs/dbraw/zinc/34/97/45/541349745.db2.gz LOTFPNUVQCTFFD-POYBYMJQSA-N 1 3 181.243 -0.211 10 0 ABAEHO NCc1cnnn1[C@H]1CCC[NH2+]C1 669380474 541349944 /nfs/dbraw/zinc/34/99/44/541349944.db2.gz NZMJGTZVQHLGQA-ZETCQYMHSA-N 1 3 181.243 -0.339 10 0 ABAEHO NCc1cnnn1[C@@H]1CCC[NH2+]C1 669380473 541350080 /nfs/dbraw/zinc/35/00/80/541350080.db2.gz NZMJGTZVQHLGQA-SSDOTTSWSA-N 1 3 181.243 -0.339 10 0 ABAEHO C[C@H](N)C(=O)N1CCC(C[NH3+])CC1 306167735 757058257 /nfs/dbraw/zinc/05/82/57/757058257.db2.gz FBCXUNSPKUHFPS-ZETCQYMHSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@@H](N)C(=O)N1CCC(C[NH3+])CC1 306345879 757061953 /nfs/dbraw/zinc/06/19/53/757061953.db2.gz FBCXUNSPKUHFPS-SSDOTTSWSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[NH2+]C[C@H](C)NCCN(C)C 234402077 571686500 /nfs/dbraw/zinc/68/65/00/571686500.db2.gz MQLDNYGMSJIOGM-QMMMGPOBSA-N 1 3 159.277 -0.255 10 0 ABAEHO N[C@@H](CO)CC[N@H+]1CC[C@H](CF)C1 711417022 571963229 /nfs/dbraw/zinc/96/32/29/571963229.db2.gz BIQDYOUEOCRWLX-RKDXNWHRSA-N 1 3 190.262 -0.013 10 0 ABAEHO COC1CC(NCC2C[NH2+]C2)C1 234680768 571875838 /nfs/dbraw/zinc/87/58/38/571875838.db2.gz PLNGVZJMHWTKCX-UHFFFAOYSA-N 1 3 170.256 -0.027 10 0 ABAEHO COC1CC([NH2+]CC2CNC2)C1 234680768 571875841 /nfs/dbraw/zinc/87/58/41/571875841.db2.gz PLNGVZJMHWTKCX-UHFFFAOYSA-N 1 3 170.256 -0.027 10 0 ABAEHO C[C@H](N)C1([NH3+])CC1 113417506 571923064 /nfs/dbraw/zinc/92/30/64/571923064.db2.gz XKLLOALELYOMOD-BYPYZUCNSA-N 1 3 100.165 -0.175 10 0 ABAEHO COC(=O)[C@@H](O)CC1CCC[N+]1=O 687757224 571953868 /nfs/dbraw/zinc/95/38/68/571953868.db2.gz WVNZVHLUIQBLJO-RQJHMYQMSA-N 1 3 187.195 -0.346 10 0 ABAEHO COC(=O)[C@@H](O)CC1CCC[N+]1=O 687757221 571953878 /nfs/dbraw/zinc/95/38/78/571953878.db2.gz WVNZVHLUIQBLJO-BQBZGAKWSA-N 1 3 187.195 -0.346 10 0 ABAEHO CN(C)CCC[S@](=O)CC[NH3+] 126065099 571982563 /nfs/dbraw/zinc/98/25/63/571982563.db2.gz OXBAIYSHZWQBKC-LLVKDONJSA-N 1 3 178.301 -0.355 10 0 ABAEHO CCOCC[N@H+](CC)C[C@H](O)CN 82536862 572054327 /nfs/dbraw/zinc/05/43/27/572054327.db2.gz GQZYEWSAPCJZKG-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO CCOCC[N@@H+](CC)C[C@H](O)CN 82536862 572054329 /nfs/dbraw/zinc/05/43/29/572054329.db2.gz GQZYEWSAPCJZKG-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO [NH3+][C@@H]1C[C@@H](NCCO)C12CCC2 405415433 757200385 /nfs/dbraw/zinc/20/03/85/757200385.db2.gz OHTJIWVKDMIHAQ-HTQZYQBOSA-N 1 3 170.256 -0.162 10 0 ABAEHO N[C@@H]1C[C@@H]([NH2+]CCO)C12CCC2 405415433 757200407 /nfs/dbraw/zinc/20/04/07/757200407.db2.gz OHTJIWVKDMIHAQ-HTQZYQBOSA-N 1 3 170.256 -0.162 10 0 ABAEHO [NH3+][C@H]1C[C@@H](NCCO)C12CCC2 405415438 757205770 /nfs/dbraw/zinc/20/57/70/757205770.db2.gz OHTJIWVKDMIHAQ-JGVFFNPUSA-N 1 3 170.256 -0.162 10 0 ABAEHO N[C@H]1C[C@@H]([NH2+]CCO)C12CCC2 405415438 757205784 /nfs/dbraw/zinc/20/57/84/757205784.db2.gz OHTJIWVKDMIHAQ-JGVFFNPUSA-N 1 3 170.256 -0.162 10 0 ABAEHO [NH3+][C@H]1C[C@H](NCCO)C12CCC2 405415445 757205861 /nfs/dbraw/zinc/20/58/61/757205861.db2.gz OHTJIWVKDMIHAQ-YUMQZZPRSA-N 1 3 170.256 -0.162 10 0 ABAEHO N[C@H]1C[C@H]([NH2+]CCO)C12CCC2 405415445 757205890 /nfs/dbraw/zinc/20/58/90/757205890.db2.gz OHTJIWVKDMIHAQ-YUMQZZPRSA-N 1 3 170.256 -0.162 10 0 ABAEHO [NH3+][C@@H]1C[C@H](NCCO)C12CCC2 405415442 757209709 /nfs/dbraw/zinc/20/97/09/757209709.db2.gz OHTJIWVKDMIHAQ-SFYZADRCSA-N 1 3 170.256 -0.162 10 0 ABAEHO N[C@@H]1C[C@H]([NH2+]CCO)C12CCC2 405415442 757209736 /nfs/dbraw/zinc/20/97/36/757209736.db2.gz OHTJIWVKDMIHAQ-SFYZADRCSA-N 1 3 170.256 -0.162 10 0 ABAEHO C[C@H]1C[C@@H]1CN(C)CC(=O)NCC[NH3+] 82647960 572067884 /nfs/dbraw/zinc/06/78/84/572067884.db2.gz AGWMDNMKHQKNTP-DTWKUNHWSA-N 1 3 199.298 -0.351 10 0 ABAEHO CC1(C)C[N@H+](CCO)C[C@@H]1N 642876245 757283252 /nfs/dbraw/zinc/28/32/52/757283252.db2.gz QTGUUFGLFDMQAV-ZETCQYMHSA-N 1 3 158.245 -0.352 10 0 ABAEHO CC1(C)C[N@@H+](CCO)C[C@@H]1N 642876245 757283279 /nfs/dbraw/zinc/28/32/79/757283279.db2.gz QTGUUFGLFDMQAV-ZETCQYMHSA-N 1 3 158.245 -0.352 10 0 ABAEHO CC1(C)C[N@H+](CCO)C[C@H]1N 642876242 757285783 /nfs/dbraw/zinc/28/57/83/757285783.db2.gz QTGUUFGLFDMQAV-SSDOTTSWSA-N 1 3 158.245 -0.352 10 0 ABAEHO CC1(C)C[N@@H+](CCO)C[C@H]1N 642876242 757285794 /nfs/dbraw/zinc/28/57/94/757285794.db2.gz QTGUUFGLFDMQAV-SSDOTTSWSA-N 1 3 158.245 -0.352 10 0 ABAEHO CCNC[C@H](O)[C@@H](C)[NH2+]CC 84992763 572087796 /nfs/dbraw/zinc/08/77/96/572087796.db2.gz XQIPHDGYPPENMX-SFYZADRCSA-N 1 3 160.261 -0.045 10 0 ABAEHO CCN[C@H](C)[C@@H](O)C[NH2+]CC 84992763 572087800 /nfs/dbraw/zinc/08/78/00/572087800.db2.gz XQIPHDGYPPENMX-SFYZADRCSA-N 1 3 160.261 -0.045 10 0 ABAEHO CCNC[C@@H](O)[C@H](C)[NH2+]CC 84992769 572088625 /nfs/dbraw/zinc/08/86/25/572088625.db2.gz XQIPHDGYPPENMX-JGVFFNPUSA-N 1 3 160.261 -0.045 10 0 ABAEHO CCN[C@@H](C)[C@H](O)C[NH2+]CC 84992769 572088626 /nfs/dbraw/zinc/08/86/26/572088626.db2.gz XQIPHDGYPPENMX-JGVFFNPUSA-N 1 3 160.261 -0.045 10 0 ABAEHO C[C@@H](C[NH3+])NCC(C)(C)CO 235126319 572095026 /nfs/dbraw/zinc/09/50/26/572095026.db2.gz WLMZPOXMATUSQV-ZETCQYMHSA-N 1 3 160.261 -0.058 10 0 ABAEHO CN1CC[C@@H](NC(=O)CCCC[NH3+])C1 69733854 572139881 /nfs/dbraw/zinc/13/98/81/572139881.db2.gz DPDXMRMHHWVVHA-SECBINFHSA-N 1 3 199.298 -0.064 10 0 ABAEHO CO[C@H](C)CNC[C@H]1COC[C@H]1[NH3+] 299893936 572674653 /nfs/dbraw/zinc/67/46/53/572674653.db2.gz QPYKEQICGUNVRU-HRDYMLBCSA-N 1 3 188.271 -0.415 10 0 ABAEHO C[N@H+](C[C@@H](N)CCO)C1CC1 82988329 572162872 /nfs/dbraw/zinc/16/28/72/572162872.db2.gz HGPKFLLCEUIVQG-ZETCQYMHSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@@H+](C[C@@H](N)CCO)C1CC1 82988329 572162875 /nfs/dbraw/zinc/16/28/75/572162875.db2.gz HGPKFLLCEUIVQG-ZETCQYMHSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]([NH3+])[C@H](CO)N(C)CCN(C)C 82987485 572164129 /nfs/dbraw/zinc/16/41/29/572164129.db2.gz VFKWIGFVCQQMFD-IUCAKERBSA-N 1 3 189.303 -0.812 10 0 ABAEHO CCN1CC[C@H](C[NH2+]CCO)C1 37484398 572164184 /nfs/dbraw/zinc/16/41/84/572164184.db2.gz RFNGQBONWCNFGP-SECBINFHSA-N 1 3 172.272 -0.090 10 0 ABAEHO CC[N@@H+]1CC[C@H](CNCCO)C1 37484398 572164186 /nfs/dbraw/zinc/16/41/86/572164186.db2.gz RFNGQBONWCNFGP-SECBINFHSA-N 1 3 172.272 -0.090 10 0 ABAEHO CC[N@H+]1CC[C@H](CNCCO)C1 37484398 572164188 /nfs/dbraw/zinc/16/41/88/572164188.db2.gz RFNGQBONWCNFGP-SECBINFHSA-N 1 3 172.272 -0.090 10 0 ABAEHO CCC(F)(F)CNC(CN)C[NH3+] 692398982 757371336 /nfs/dbraw/zinc/37/13/36/757371336.db2.gz ZOAKJLUKKZCVME-UHFFFAOYSA-N 1 3 181.230 -0.093 10 0 ABAEHO CCN(C)C[C@H]1CN(C)C[C@H]1[NH3+] 249899344 572195423 /nfs/dbraw/zinc/19/54/23/572195423.db2.gz 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/nfs/dbraw/zinc/03/24/65/573032465.db2.gz IOJMBISJUHUMQS-RNFRBKRXSA-N 1 3 146.234 -0.321 10 0 ABAEHO NCC(=O)N(CC[NH3+])CC(F)(F)F 1119360915 757756877 /nfs/dbraw/zinc/75/68/77/757756877.db2.gz BMPYJLVGXLGERY-UHFFFAOYSA-N 1 3 199.176 -0.705 10 0 ABAEHO N[C@@H]1CC[C@H]2C[NH2+]C[C@]21O 104587271 573041823 /nfs/dbraw/zinc/04/18/23/573041823.db2.gz BAKLQSCAFXPDKR-XVMARJQXSA-N 1 3 142.202 -0.942 10 0 ABAEHO [NH3+]CCNCCCF 88024837 573041957 /nfs/dbraw/zinc/04/19/57/573041957.db2.gz CHQIZGOCKUIXFA-UHFFFAOYSA-N 1 3 120.171 -0.106 10 0 ABAEHO N[C@H]1CC12C[C@@H]2[NH3+] 104586294 573042099 /nfs/dbraw/zinc/04/20/99/573042099.db2.gz FTFVKOKWZFGOOH-QRHDOFTISA-N 1 3 98.149 -0.565 10 0 ABAEHO NC[C@H]([NH3+])Cc1c[nH]cn1 104584878 573042259 /nfs/dbraw/zinc/04/22/59/573042259.db2.gz LQTSGYSPPYNZCS-RXMQYKEDSA-N 1 3 140.190 -0.762 10 0 ABAEHO NC[C@]12C[NH2+]C[C@H]1COC2 104593152 573051991 /nfs/dbraw/zinc/05/19/91/573051991.db2.gz QKFBYZSIWWCFDA-NKWVEPMBSA-N 1 3 142.202 -0.819 10 0 ABAEHO 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10 0 ABAEHO CCNC(=O)CC[NH2+]C[C@H](C)CN 308274333 573121785 /nfs/dbraw/zinc/12/17/85/573121785.db2.gz URHLXMNWEAZIMM-MRVPVSSYSA-N 1 3 187.287 -0.303 10 0 ABAEHO CCNC(=O)CCNC[C@@H](C)C[NH3+] 308274334 573121845 /nfs/dbraw/zinc/12/18/45/573121845.db2.gz URHLXMNWEAZIMM-QMMMGPOBSA-N 1 3 187.287 -0.303 10 0 ABAEHO CCNC(=O)CC[NH2+]C[C@@H](C)CN 308274334 573121850 /nfs/dbraw/zinc/12/18/50/573121850.db2.gz URHLXMNWEAZIMM-QMMMGPOBSA-N 1 3 187.287 -0.303 10 0 ABAEHO CCO[C@]1(CNC)CC[NH2+]C1 258539065 573148237 /nfs/dbraw/zinc/14/82/37/573148237.db2.gz OFMKOJLEDJDTHS-QMMMGPOBSA-N 1 3 158.245 -0.026 10 0 ABAEHO CN[C@H](N)C1CC[NH+](C)CC1 259352434 573170905 /nfs/dbraw/zinc/17/09/05/573170905.db2.gz JVAQOOUQNDBPGB-QMMMGPOBSA-N 1 3 157.261 -0.168 10 0 ABAEHO CNC[C@]1(CO)CC[NH2+]C1 104690454 573188971 /nfs/dbraw/zinc/18/89/71/573188971.db2.gz IIUJZRREJXOPQZ-SSDOTTSWSA-N 1 3 144.218 -0.822 10 0 ABAEHO C[NH2+]C[C@@H]1CNCCCO1 104690152 573192685 /nfs/dbraw/zinc/19/26/85/573192685.db2.gz 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MROMOBUPURFELX-BQBZGAKWSA-N 1 3 146.234 -0.306 10 0 ABAEHO CN(C)C[C@@H]1CN(C)C[C@@H]1[NH3+] 238320675 573224208 /nfs/dbraw/zinc/22/42/08/573224208.db2.gz MRVCUNOLHZNECZ-SFYZADRCSA-N 1 3 157.261 -0.563 10 0 ABAEHO CN1C[C@@H](C[NH+](C)C)[C@@H](N)C1 238320675 573224212 /nfs/dbraw/zinc/22/42/12/573224212.db2.gz MRVCUNOLHZNECZ-SFYZADRCSA-N 1 3 157.261 -0.563 10 0 ABAEHO C[N@@H+]1CC[C@H](CCNCC(N)=O)C1 259038493 573229676 /nfs/dbraw/zinc/22/96/76/573229676.db2.gz ISMDSNAWDXSOGQ-QMMMGPOBSA-N 1 3 185.271 -0.597 10 0 ABAEHO C[N@H+]1CC[C@H](CCNCC(N)=O)C1 259038493 573229679 /nfs/dbraw/zinc/22/96/79/573229679.db2.gz ISMDSNAWDXSOGQ-QMMMGPOBSA-N 1 3 185.271 -0.597 10 0 ABAEHO CC(C)[C@H](N)[C@H]1CN(C)CC[NH2+]1 259390104 573235049 /nfs/dbraw/zinc/23/50/49/573235049.db2.gz LJGPFPPHIKUFLE-BDAKNGLRSA-N 1 3 171.288 -0.127 10 0 ABAEHO CNC[C@]12CCOC[C@@H]1C[NH2+]C2 715716960 573235323 /nfs/dbraw/zinc/23/53/23/573235323.db2.gz UWGBHNYBNPEHTL-IUCAKERBSA-N 1 3 170.256 -0.168 10 0 ABAEHO C[C@@H](N)N1CCC[N@H+](C)CC1 258241156 573235388 /nfs/dbraw/zinc/23/53/88/573235388.db2.gz SJDZTKHHNBFFKR-QMMMGPOBSA-N 1 3 157.261 -0.071 10 0 ABAEHO C[C@@H](N)N1CCC[N@@H+](C)CC1 258241156 573235393 /nfs/dbraw/zinc/23/53/93/573235393.db2.gz SJDZTKHHNBFFKR-QMMMGPOBSA-N 1 3 157.261 -0.071 10 0 ABAEHO CNC[C@]12CCOC[C@H]1C[NH2+]C2 715716951 573235770 /nfs/dbraw/zinc/23/57/70/573235770.db2.gz UWGBHNYBNPEHTL-BDAKNGLRSA-N 1 3 170.256 -0.168 10 0 ABAEHO CC(C)[C@H](N)[C@@H]1CN(C)CC[NH2+]1 259390112 573235945 /nfs/dbraw/zinc/23/59/45/573235945.db2.gz LJGPFPPHIKUFLE-IUCAKERBSA-N 1 3 171.288 -0.127 10 0 ABAEHO C[N@H+](CCOCCO)C(C)(C)CN 50090672 573238845 /nfs/dbraw/zinc/23/88/45/573238845.db2.gz KMFFDHRZVUEPAT-UHFFFAOYSA-N 1 3 190.287 -0.336 10 0 ABAEHO C[N@@H+](CCOCCO)C(C)(C)CN 50090672 573238850 /nfs/dbraw/zinc/23/88/50/573238850.db2.gz KMFFDHRZVUEPAT-UHFFFAOYSA-N 1 3 190.287 -0.336 10 0 ABAEHO CN1CC[C@@H](N2C[C@@H](C[NH3+])OC2=O)C1 259041259 573238885 /nfs/dbraw/zinc/23/88/85/573238885.db2.gz FQTBGPYCFPARHN-HTQZYQBOSA-N 1 3 199.254 -0.530 10 0 ABAEHO CC(C)[C@@H](NC[C@@H](C)C[NH3+])C(N)=O 308324291 573240509 /nfs/dbraw/zinc/24/05/09/573240509.db2.gz DNMPUOKLLTUFIW-JGVFFNPUSA-N 1 3 187.287 -0.319 10 0 ABAEHO C[C@@H](C[NH2+]CCN)N(C)C 116098205 573242674 /nfs/dbraw/zinc/24/26/74/573242674.db2.gz XPRHFUBGQNDREM-ZETCQYMHSA-N 1 3 145.250 -0.515 10 0 ABAEHO CN1CCC[C@H](C(=[NH2+])NN)C1 259391248 573247090 /nfs/dbraw/zinc/24/70/90/573247090.db2.gz YCMJTPMFZGGLLI-LURJTMIESA-N 1 3 156.233 -0.231 10 0 ABAEHO CN1CC[C@@H](C(=O)C2(C[NH3+])COC2)C1 259054224 573256882 /nfs/dbraw/zinc/25/68/82/573256882.db2.gz FDRRUBWOMXPYDS-MRVPVSSYSA-N 1 3 198.266 -0.518 10 0 ABAEHO CN1C[C@@H]2[C@@H](N)[NH+]=C(N)N[C@H]2C1(C)C 105308330 573256894 /nfs/dbraw/zinc/25/68/94/573256894.db2.gz KDNBZCWCBFGCLL-XVMARJQXSA-N 1 3 197.286 -0.892 10 0 ABAEHO CC(C)NC[C@H](N)C[NH3+] 259053927 573257056 /nfs/dbraw/zinc/25/70/56/573257056.db2.gz VXUTZIYHRAXYRC-ZCFIWIBFSA-N 1 3 131.223 -0.730 10 0 ABAEHO [NH3+][C@@H]1CCNC[C@@H]1CCO 259063942 573269232 /nfs/dbraw/zinc/26/92/32/573269232.db2.gz BPPQGNCMEJZLIM-NKWVEPMBSA-N 1 3 144.218 -0.694 10 0 ABAEHO N[C@@H]1CC[NH2+]C[C@@H]1CCO 259063942 573269240 /nfs/dbraw/zinc/26/92/40/573269240.db2.gz BPPQGNCMEJZLIM-NKWVEPMBSA-N 1 3 144.218 -0.694 10 0 ABAEHO C[C@](O)(CN)C[N@@H+]1CCCOCC1 82906767 573270242 /nfs/dbraw/zinc/27/02/42/573270242.db2.gz OPBYLFLEZGGXDT-VIFPVBQESA-N 1 3 188.271 -0.582 10 0 ABAEHO C[C@](O)(CN)C[N@H+]1CCCOCC1 82906767 573270249 /nfs/dbraw/zinc/27/02/49/573270249.db2.gz OPBYLFLEZGGXDT-VIFPVBQESA-N 1 3 188.271 -0.582 10 0 ABAEHO C[C@@](O)(CN)C[N@@H+]1CCCOCC1 82906766 573270865 /nfs/dbraw/zinc/27/08/65/573270865.db2.gz OPBYLFLEZGGXDT-SECBINFHSA-N 1 3 188.271 -0.582 10 0 ABAEHO C[C@@](O)(CN)C[N@H+]1CCCOCC1 82906766 573270872 /nfs/dbraw/zinc/27/08/72/573270872.db2.gz OPBYLFLEZGGXDT-SECBINFHSA-N 1 3 188.271 -0.582 10 0 ABAEHO C[C@](O)(CN)C[NH+]1CCCC1 82915255 573277232 /nfs/dbraw/zinc/27/72/32/573277232.db2.gz VDOWTUCTLBHJTL-QMMMGPOBSA-N 1 3 158.245 -0.208 10 0 ABAEHO CN(C)C[C@](O)(C[NH3+])C1CC1 82915488 573279113 /nfs/dbraw/zinc/27/91/13/573279113.db2.gz HCOYNMMFUZFBLN-MRVPVSSYSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[NH+](C)C[C@](O)(CN)C1CC1 82915488 573279118 /nfs/dbraw/zinc/27/91/18/573279118.db2.gz HCOYNMMFUZFBLN-MRVPVSSYSA-N 1 3 158.245 -0.352 10 0 ABAEHO CC(C)C[N@@H+]1CCN[C@H](CN)C1 259401653 573279540 /nfs/dbraw/zinc/27/95/40/573279540.db2.gz XSULBYHHCPDQKX-SECBINFHSA-N 1 3 171.288 -0.125 10 0 ABAEHO CC(C)C[N@H+]1CCN[C@H](CN)C1 259401653 573279547 /nfs/dbraw/zinc/27/95/47/573279547.db2.gz XSULBYHHCPDQKX-SECBINFHSA-N 1 3 171.288 -0.125 10 0 ABAEHO CC(C)CN1CCN[C@H](C[NH3+])C1 259401653 573279553 /nfs/dbraw/zinc/27/95/53/573279553.db2.gz XSULBYHHCPDQKX-SECBINFHSA-N 1 3 171.288 -0.125 10 0 ABAEHO Cc1nc(O)c(CC[NH3+])n1C 105723926 573281721 /nfs/dbraw/zinc/28/17/21/573281721.db2.gz DQLRHJRMVFEMJA-UHFFFAOYSA-N 1 3 155.201 -0.065 10 0 ABAEHO CN(C)CCN1C[C@@H]2CC[NH2+][C@@H]2C1 82923203 573281979 /nfs/dbraw/zinc/28/19/79/573281979.db2.gz JXKNQRVGQWYQDE-VHSXEESVSA-N 1 3 183.299 -0.158 10 0 ABAEHO CO[C@@H]1C[C@@H]([NH3+])[C@@H](CN)O1 238332470 573283610 /nfs/dbraw/zinc/28/36/10/573283610.db2.gz WQMISXRQMWWXKU-PBXRRBTRSA-N 1 3 146.190 -0.966 10 0 ABAEHO CO[C@@H]1C[C@@H](N)[C@@H](C[NH3+])O1 238332470 573283615 /nfs/dbraw/zinc/28/36/15/573283615.db2.gz WQMISXRQMWWXKU-PBXRRBTRSA-N 1 3 146.190 -0.966 10 0 ABAEHO CC(=O)C[C@@H]1CCNC[C@@H]1[NH3+] 259067352 573286278 /nfs/dbraw/zinc/28/62/78/573286278.db2.gz BUXLLMHMKXHNIJ-YUMQZZPRSA-N 1 3 156.229 -0.098 10 0 ABAEHO N[C@@H]1CC[N@@H+]2CCC[C@H]2[C@@H]1O 258619862 573286484 /nfs/dbraw/zinc/28/64/84/573286484.db2.gz WNSGFZLATBGEIA-GJMOJQLCSA-N 1 3 156.229 -0.457 10 0 ABAEHO N[C@@H]1CC[N@H+]2CCC[C@H]2[C@@H]1O 258619862 573286489 /nfs/dbraw/zinc/28/64/89/573286489.db2.gz WNSGFZLATBGEIA-GJMOJQLCSA-N 1 3 156.229 -0.457 10 0 ABAEHO CNC(=O)[C@H](N)C1CC[NH2+]CC1 238324713 573293889 /nfs/dbraw/zinc/29/38/89/573293889.db2.gz BRCZSZGUAIGDFM-SSDOTTSWSA-N 1 3 171.244 -0.941 10 0 ABAEHO CN1CCC2(CC1)[C@@H](O)C=C[C@H]2[NH3+] 238335411 573296433 /nfs/dbraw/zinc/29/64/33/573296433.db2.gz FNDKEAUUIDMSEQ-BDAKNGLRSA-N 1 3 182.267 -0.044 10 0 ABAEHO C[C@H]([NH2+]CCNC(=O)C1CC1)[C@@H](C)N 308543159 573306159 /nfs/dbraw/zinc/30/61/59/573306159.db2.gz OPTYCZWNJRQKRT-SFYZADRCSA-N 1 3 199.298 -0.162 10 0 ABAEHO N[C@H](C[NH3+])CNCCc1ccccn1 259080803 573309987 /nfs/dbraw/zinc/30/99/87/573309987.db2.gz REQWRBQIABKOQX-SECBINFHSA-N 1 3 194.282 -0.500 10 0 ABAEHO C[C@@H]1CNCC(=O)N(CC[NH+](C)C)C1 106877167 573331091 /nfs/dbraw/zinc/33/10/91/573331091.db2.gz RGSUCTJJCUDCFS-SECBINFHSA-N 1 3 199.298 -0.384 10 0 ABAEHO C[C@@H](CN)C[NH2+]C[C@@]1(O)CCOC1 308352919 573339054 /nfs/dbraw/zinc/33/90/54/573339054.db2.gz ZJSWQGYBOGUXEU-IUCAKERBSA-N 1 3 188.271 -0.678 10 0 ABAEHO C[C@@H](C[NH3+])CNC[C@@]1(O)CCOC1 308352919 573339058 /nfs/dbraw/zinc/33/90/58/573339058.db2.gz ZJSWQGYBOGUXEU-IUCAKERBSA-N 1 3 188.271 -0.678 10 0 ABAEHO C[C@H](C[NH3+])CN[C@@H]1CCC(=O)NC1 308353866 573344564 /nfs/dbraw/zinc/34/45/64/573344564.db2.gz ZYQMYLPCXLQEIP-HTQZYQBOSA-N 1 3 185.271 -0.551 10 0 ABAEHO C[C@H](CN)C[NH2+][C@@H]1CCC(=O)NC1 308353866 573344570 /nfs/dbraw/zinc/34/45/70/573344570.db2.gz ZYQMYLPCXLQEIP-HTQZYQBOSA-N 1 3 185.271 -0.551 10 0 ABAEHO C[C@H](C[NH3+])CN[C@H]1CCC(=O)NC1 308353869 573344730 /nfs/dbraw/zinc/34/47/30/573344730.db2.gz ZYQMYLPCXLQEIP-SFYZADRCSA-N 1 3 185.271 -0.551 10 0 ABAEHO C[C@H](CN)C[NH2+][C@H]1CCC(=O)NC1 308353869 573344737 /nfs/dbraw/zinc/34/47/37/573344737.db2.gz ZYQMYLPCXLQEIP-SFYZADRCSA-N 1 3 185.271 -0.551 10 0 ABAEHO C[C@@H](C[NH3+])CN[C@@H]1CCC(=O)NC1 308353868 573344892 /nfs/dbraw/zinc/34/48/92/573344892.db2.gz ZYQMYLPCXLQEIP-JGVFFNPUSA-N 1 3 185.271 -0.551 10 0 ABAEHO C[C@@H](CN)C[NH2+][C@@H]1CCC(=O)NC1 308353868 573344897 /nfs/dbraw/zinc/34/48/97/573344897.db2.gz ZYQMYLPCXLQEIP-JGVFFNPUSA-N 1 3 185.271 -0.551 10 0 ABAEHO CN(C)CC[C@@H]1C[NH+]=CN1 209211834 573351912 /nfs/dbraw/zinc/35/19/12/573351912.db2.gz UPXOZTUPWHEDIP-SSDOTTSWSA-N 1 3 141.218 -0.062 10 0 ABAEHO C[C@H](C[NH3+])CC(=O)N[C@H]1C[C@H]1N 308362361 573353497 /nfs/dbraw/zinc/35/34/97/573353497.db2.gz FGQHQADWKRYNOA-XVMARJQXSA-N 1 3 171.244 -0.813 10 0 ABAEHO CN1CC[C@H](NCC2(C[NH3+])COC2)C1 259089778 573353784 /nfs/dbraw/zinc/35/37/84/573353784.db2.gz VWNOWZQUJSYTAE-VIFPVBQESA-N 1 3 199.298 -0.745 10 0 ABAEHO CN1CC[C@H]([NH2+]CC2(CN)COC2)C1 259089778 573353788 /nfs/dbraw/zinc/35/37/88/573353788.db2.gz VWNOWZQUJSYTAE-VIFPVBQESA-N 1 3 199.298 -0.745 10 0 ABAEHO CN[C@H](C)N1CC[NH2+][C@H](C)C1 258297017 573358775 /nfs/dbraw/zinc/35/87/75/573358775.db2.gz WCIAWSVYXGOHJT-SFYZADRCSA-N 1 3 157.261 -0.155 10 0 ABAEHO N[C@H]1C[C@@H]1NC(=O)CCCC[NH3+] 308368633 573363970 /nfs/dbraw/zinc/36/39/70/573363970.db2.gz JGOPHLFRHKFBPU-BQBZGAKWSA-N 1 3 171.244 -0.669 10 0 ABAEHO C[N@@H+]1CC2CNCC1CNC2 258637666 573365762 /nfs/dbraw/zinc/36/57/62/573365762.db2.gz YLOWXCDUFGZETR-UHFFFAOYSA-N 1 3 155.245 -0.891 10 0 ABAEHO C[N@H+]1CC2CNCC1CNC2 258637666 573365767 /nfs/dbraw/zinc/36/57/67/573365767.db2.gz YLOWXCDUFGZETR-UHFFFAOYSA-N 1 3 155.245 -0.891 10 0 ABAEHO CN1CC2CNCC1C[NH2+]C2 258637666 573365772 /nfs/dbraw/zinc/36/57/72/573365772.db2.gz YLOWXCDUFGZETR-UHFFFAOYSA-N 1 3 155.245 -0.891 10 0 ABAEHO C[C@H](CN)C[NH2+]CCCn1ccnn1 308564314 573365808 /nfs/dbraw/zinc/36/58/08/573365808.db2.gz GZSQEWVEBRMBCS-SECBINFHSA-N 1 3 197.286 -0.147 10 0 ABAEHO C[C@@H](CN)C[NH2+]CCCn1ccnn1 308564315 573365860 /nfs/dbraw/zinc/36/58/60/573365860.db2.gz GZSQEWVEBRMBCS-VIFPVBQESA-N 1 3 197.286 -0.147 10 0 ABAEHO C1CN(CCN2C[C@H]3C[C@H]3C2)CC[NH2+]1 107139016 573374570 /nfs/dbraw/zinc/37/45/70/573374570.db2.gz BMMKKKXCKWJCHC-PHIMTYICSA-N 1 3 195.310 -0.157 10 0 ABAEHO CCNCC(=O)N[C@H]1CCCC[C@@H]1[NH3+] 308889869 573374988 /nfs/dbraw/zinc/37/49/88/573374988.db2.gz XFDHLGPCUSXNDM-IUCAKERBSA-N 1 3 199.298 -0.018 10 0 ABAEHO C[C@H]1CNCCN([C@H]2CCC[NH2+]2)C1=O 258011917 573389331 /nfs/dbraw/zinc/38/93/31/573389331.db2.gz GRTCGFUQYZPFBP-IUCAKERBSA-N 1 3 197.282 -0.236 10 0 ABAEHO C[C@H]1CN(CC(N)=[NH2+])C[C@@H]1N(C)C 124252394 573393738 /nfs/dbraw/zinc/39/37/38/573393738.db2.gz GPUBPLHTCYQPCC-YUMQZZPRSA-N 1 3 184.287 -0.196 10 0 ABAEHO CN(C)C1CN(C(C)(C)C[NH3+])C1 107163654 573394018 /nfs/dbraw/zinc/39/40/18/573394018.db2.gz LLUSLAWONAUCIE-UHFFFAOYSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@H](O)[C@H](O)CNCCC(C)(C)[NH3+] 717393763 573395470 /nfs/dbraw/zinc/39/54/70/573395470.db2.gz HVEYQMPRKYRQBX-JGVFFNPUSA-N 1 3 190.287 -0.555 10 0 ABAEHO [NH3+]CCN1CC(N2CCCC2)C1 107162711 573395501 /nfs/dbraw/zinc/39/55/01/573395501.db2.gz OGPYFKWUDVRHEH-UHFFFAOYSA-N 1 3 169.272 -0.275 10 0 ABAEHO c1nn(C2C[NH2+]C2)c2c1CCNC2 257809990 573395817 /nfs/dbraw/zinc/39/58/17/573395817.db2.gz ACXBIJBIOFLKBI-UHFFFAOYSA-N 1 3 178.239 -0.327 10 0 ABAEHO NC[C@@H](O)[C@H]([NH3+])C1CCC1 259439002 573401291 /nfs/dbraw/zinc/40/12/91/573401291.db2.gz NNQRBVHNRZOGNB-RNFRBKRXSA-N 1 3 144.218 -0.567 10 0 ABAEHO N[C@H](C1CCC1)[C@H](O)C[NH3+] 259439002 573401295 /nfs/dbraw/zinc/40/12/95/573401295.db2.gz NNQRBVHNRZOGNB-RNFRBKRXSA-N 1 3 144.218 -0.567 10 0 ABAEHO C[C@@H](CN)C[NH2+]CCCc1nnc[nH]1 308572944 573401513 /nfs/dbraw/zinc/40/15/13/573401513.db2.gz LHNBXPLQSHUFIN-QMMMGPOBSA-N 1 3 197.286 -0.078 10 0 ABAEHO COC(=O)[C@@H]1C[NH2+]CC[C@@H]1N(C)C 107173094 573401568 /nfs/dbraw/zinc/40/15/68/573401568.db2.gz UQEYJLNIXLJCLT-SFYZADRCSA-N 1 3 186.255 -0.301 10 0 ABAEHO NC[C@H](O)[C@H]([NH3+])C1CCC1 259439000 573401608 /nfs/dbraw/zinc/40/16/08/573401608.db2.gz NNQRBVHNRZOGNB-NKWVEPMBSA-N 1 3 144.218 -0.567 10 0 ABAEHO N[C@H](C1CCC1)[C@@H](O)C[NH3+] 259439000 573401612 /nfs/dbraw/zinc/40/16/12/573401612.db2.gz NNQRBVHNRZOGNB-NKWVEPMBSA-N 1 3 144.218 -0.567 10 0 ABAEHO C[C@@H](O)CN[C@@H]1CC[C@H]([NH3+])C1 86398395 573403528 /nfs/dbraw/zinc/40/35/28/573403528.db2.gz QWVIAKGALAOAJM-GJMOJQLCSA-N 1 3 158.245 -0.163 10 0 ABAEHO [NH3+][C@@H]1CC[C@@H](NC[C@@H]2CCC(=O)N2)C1 86400866 573404414 /nfs/dbraw/zinc/40/44/14/573404414.db2.gz MFVDGPDXXXDMCK-HLTSFMKQSA-N 1 3 197.282 -0.266 10 0 ABAEHO N[C@@H]1CC[C@@H]([NH2+]C[C@@H]2CCC(=O)N2)C1 86400866 573404416 /nfs/dbraw/zinc/40/44/16/573404416.db2.gz MFVDGPDXXXDMCK-HLTSFMKQSA-N 1 3 197.282 -0.266 10 0 ABAEHO [NH3+][C@@H]1CC[C@H](NC2CC(O)C2)C1 86401290 573405056 /nfs/dbraw/zinc/40/50/56/573405056.db2.gz SUCYBWJGMUPBPY-DKATWDMPSA-N 1 3 170.256 -0.021 10 0 ABAEHO C[C@H](O)CN[C@H]1CC[C@H]([NH3+])C1 86398398 573405087 /nfs/dbraw/zinc/40/50/87/573405087.db2.gz QWVIAKGALAOAJM-FXQIFTODSA-N 1 3 158.245 -0.163 10 0 ABAEHO [NH3+][C@@H]1CC[C@H](NCCO)C1 86398231 573405222 /nfs/dbraw/zinc/40/52/22/573405222.db2.gz POAHWLQLCGKPAR-RQJHMYQMSA-N 1 3 144.218 -0.552 10 0 ABAEHO C[C@@H](O)CN[C@H]1CC[C@H]([NH3+])C1 86398399 573405519 /nfs/dbraw/zinc/40/55/19/573405519.db2.gz QWVIAKGALAOAJM-CSMHCCOUSA-N 1 3 158.245 -0.163 10 0 ABAEHO [NH3+][C@@H]1CC[C@@H](N[C@@H]2CCC(=O)NC2)C1 86400607 573405534 /nfs/dbraw/zinc/40/55/34/573405534.db2.gz LYNQVWFCUFUCTO-IWSPIJDZSA-N 1 3 197.282 -0.266 10 0 ABAEHO N[C@@H]1CC[C@@H]([NH2+][C@@H]2CCC(=O)NC2)C1 86400607 573405539 /nfs/dbraw/zinc/40/55/39/573405539.db2.gz LYNQVWFCUFUCTO-IWSPIJDZSA-N 1 3 197.282 -0.266 10 0 ABAEHO CN(C)CCN1C[C@@H]([NH3+])CCC1=O 83117500 573405677 /nfs/dbraw/zinc/40/56/77/573405677.db2.gz IQIHKAOGFYIOOT-QMMMGPOBSA-N 1 3 185.271 -0.502 10 0 ABAEHO CC(C)([NH3+])CCNC1CC(C(N)=O)C1 716724652 573405759 /nfs/dbraw/zinc/40/57/59/573405759.db2.gz XDTHSTLFCGPEBU-UHFFFAOYSA-N 1 3 199.298 -0.033 10 0 ABAEHO [NH3+][C@@H]1CC[C@H](N[C@@H]2CCC(=O)NC2)C1 86400606 573405783 /nfs/dbraw/zinc/40/57/83/573405783.db2.gz LYNQVWFCUFUCTO-HRDYMLBCSA-N 1 3 197.282 -0.266 10 0 ABAEHO N[C@@H]1CC[C@H]([NH2+][C@@H]2CCC(=O)NC2)C1 86400606 573405789 /nfs/dbraw/zinc/40/57/89/573405789.db2.gz LYNQVWFCUFUCTO-HRDYMLBCSA-N 1 3 197.282 -0.266 10 0 ABAEHO [NH3+][C@@H]1CC[C@H](NCCCO)C1 86397976 573405883 /nfs/dbraw/zinc/40/58/83/573405883.db2.gz GFGSGMFGXMXXMF-SFYZADRCSA-N 1 3 158.245 -0.162 10 0 ABAEHO [NH3+][C@H]1CC[C@@H](NCCO)C1 86398237 573406077 /nfs/dbraw/zinc/40/60/77/573406077.db2.gz POAHWLQLCGKPAR-NKWVEPMBSA-N 1 3 144.218 -0.552 10 0 ABAEHO [NH3+][C@@H]1CC[C@H](NC[C@@H]2CCC(=O)N2)C1 86400863 573406211 /nfs/dbraw/zinc/40/62/11/573406211.db2.gz MFVDGPDXXXDMCK-VGMNWLOBSA-N 1 3 197.282 -0.266 10 0 ABAEHO N[C@@H]1CC[C@H]([NH2+]C[C@@H]2CCC(=O)N2)C1 86400863 573406216 /nfs/dbraw/zinc/40/62/16/573406216.db2.gz MFVDGPDXXXDMCK-VGMNWLOBSA-N 1 3 197.282 -0.266 10 0 ABAEHO C[C@H](O)CN[C@@H]1CC[C@H]([NH3+])C1 86398393 573406254 /nfs/dbraw/zinc/40/62/54/573406254.db2.gz QWVIAKGALAOAJM-BIIVOSGPSA-N 1 3 158.245 -0.163 10 0 ABAEHO [NH3+][C@H]1CC[C@H](NCCCO)C1 86397980 573407983 /nfs/dbraw/zinc/40/79/83/573407983.db2.gz GFGSGMFGXMXXMF-YUMQZZPRSA-N 1 3 158.245 -0.162 10 0 ABAEHO C[C@H](CO)N[C@@H]1CC[C@H]([NH3+])C1 86398404 573408097 /nfs/dbraw/zinc/40/80/97/573408097.db2.gz OYAAJKMJJRCKLR-GJMOJQLCSA-N 1 3 158.245 -0.163 10 0 ABAEHO COC[C@H]1C[C@@H](CN)C[NH2+]1 118532447 573410144 /nfs/dbraw/zinc/41/01/44/573410144.db2.gz KXMRQMFWYSYNBA-NKWVEPMBSA-N 1 3 144.218 -0.430 10 0 ABAEHO OC[C@@H]1CNC[C@H]2C[NH2+]CC[C@@H]12 258020373 573412171 /nfs/dbraw/zinc/41/21/71/573412171.db2.gz OCRAICGXIRPNGR-HRDYMLBCSA-N 1 3 170.256 -0.576 10 0 ABAEHO OC[C@@H]1C[NH2+]C[C@H]2CNCC[C@@H]12 258020373 573412177 /nfs/dbraw/zinc/41/21/77/573412177.db2.gz OCRAICGXIRPNGR-HRDYMLBCSA-N 1 3 170.256 -0.576 10 0 ABAEHO CCCC[C@@H](N)C(=O)N[C@H](C)C[NH3+] 308580518 573414898 /nfs/dbraw/zinc/41/48/98/573414898.db2.gz OWBVQXQZULISOE-HTQZYQBOSA-N 1 3 187.287 -0.033 10 0 ABAEHO CN1CCC2(CC1)C[C@H](O)C[NH2+]2 258019110 573416225 /nfs/dbraw/zinc/41/62/25/573416225.db2.gz HWDMFRVBKFNOCA-QMMMGPOBSA-N 1 3 170.256 -0.195 10 0 ABAEHO N[C@]1(CO)CCC[NH2+]CC1 107218496 573416325 /nfs/dbraw/zinc/41/63/25/573416325.db2.gz BHGNMZFCPSOZEA-SSDOTTSWSA-N 1 3 144.218 -0.550 10 0 ABAEHO [NH3+][C@]1(CO)CCCNCC1 107218496 573416331 /nfs/dbraw/zinc/41/63/31/573416331.db2.gz BHGNMZFCPSOZEA-SSDOTTSWSA-N 1 3 144.218 -0.550 10 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/nfs/dbraw/zinc/41/88/58/573418858.db2.gz XGONDEBDYRKFCB-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@@H]1[N@@H+](C)CC[C@@]1(O)CN 107218489 573418863 /nfs/dbraw/zinc/41/88/63/573418863.db2.gz XGONDEBDYRKFCB-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@@H]1N(C)CC[C@@]1(O)C[NH3+] 107218489 573418866 /nfs/dbraw/zinc/41/88/66/573418866.db2.gz XGONDEBDYRKFCB-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO CN(C)[C@@H]1CC[NH2+]CC[C@H]1CO 215193756 573419015 /nfs/dbraw/zinc/41/90/15/573419015.db2.gz MCMANVJDSIZXTI-DTWKUNHWSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[NH+](C)[C@@H]1CCNCC[C@H]1CO 215193756 573419019 /nfs/dbraw/zinc/41/90/19/573419019.db2.gz MCMANVJDSIZXTI-DTWKUNHWSA-N 1 3 172.272 -0.092 10 0 ABAEHO CCC[C@@H](N)C(=O)N[C@H]1C[C@@H]1[NH3+] 308381883 573423205 /nfs/dbraw/zinc/42/32/05/573423205.db2.gz QZOVIIOVDZHTKD-VQVTYTSYSA-N 1 3 171.244 -0.670 10 0 ABAEHO CC(C)[N@@H+]1C[C@@H](O)[C@@H](CN)C1 107220972 573423235 /nfs/dbraw/zinc/42/32/35/573423235.db2.gz NUIICEKXZWFMGY-JGVFFNPUSA-N 1 3 158.245 -0.354 10 0 ABAEHO CC(C)[N@H+]1C[C@@H](O)[C@@H](CN)C1 107220972 573423242 /nfs/dbraw/zinc/42/32/42/573423242.db2.gz NUIICEKXZWFMGY-JGVFFNPUSA-N 1 3 158.245 -0.354 10 0 ABAEHO CN(CCO)[C@H]1CC[C@H]([NH3+])C1 86431614 573423297 /nfs/dbraw/zinc/42/32/97/573423297.db2.gz ALQZRLDGECCJCC-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@@H+]1C[C@@H](CN)[C@H](O)C1(C)C 107220961 573423528 /nfs/dbraw/zinc/42/35/28/573423528.db2.gz BDKYNJBCWKUSOR-RQJHMYQMSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[N@H+]1C[C@@H](CN)[C@H](O)C1(C)C 107220961 573423533 /nfs/dbraw/zinc/42/35/33/573423533.db2.gz BDKYNJBCWKUSOR-RQJHMYQMSA-N 1 3 158.245 -0.354 10 0 ABAEHO Nc1c2c(nn1C1C[NH2+]C1)CCNC2 257812950 573436196 /nfs/dbraw/zinc/43/61/96/573436196.db2.gz BYLFWKVLOYBUAX-UHFFFAOYSA-N 1 3 193.254 -0.745 10 0 ABAEHO CC[C@@H](O)CN[C@H](C)C[NH3+] 118883424 573436266 /nfs/dbraw/zinc/43/62/66/573436266.db2.gz LEZUMWZWSNZHQG-RNFRBKRXSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@H]1CN(CCN(C)C)C[C@@H]1[NH3+] 235596126 573436401 /nfs/dbraw/zinc/43/64/01/573436401.db2.gz UWELCFIWEWMLFL-IUCAKERBSA-N 1 3 171.288 -0.173 10 0 ABAEHO CC[C@@H](O)CN[C@@H](C)C[NH3+] 118883420 573437075 /nfs/dbraw/zinc/43/70/75/573437075.db2.gz LEZUMWZWSNZHQG-NKWVEPMBSA-N 1 3 146.234 -0.306 10 0 ABAEHO CN[C@@H](C)CC(N)=[NH2+] 86456427 573437210 /nfs/dbraw/zinc/43/72/10/573437210.db2.gz MXHJRWGAXIPKJQ-BYPYZUCNSA-N 1 3 115.180 -0.080 10 0 ABAEHO CC(C)N1CC[C@@]2(C[NH+]=C(N)N2)C1 86457505 573443242 /nfs/dbraw/zinc/44/32/42/573443242.db2.gz YQSSJCJQLXAYSY-SECBINFHSA-N 1 3 182.271 -0.243 10 0 ABAEHO CNCN1CC[NH2+][C@H](C)C1 258355831 573445735 /nfs/dbraw/zinc/44/57/35/573445735.db2.gz ZSWDYCWLZLWNRY-SSDOTTSWSA-N 1 3 143.234 -0.543 10 0 ABAEHO COCC1(CN)C[NH2+]C1 257816475 573445907 /nfs/dbraw/zinc/44/59/07/573445907.db2.gz BSEVLCOMQGZTLH-UHFFFAOYSA-N 1 3 130.191 -0.819 10 0 ABAEHO COCC1(C[NH3+])CNC1 257816475 573445910 /nfs/dbraw/zinc/44/59/10/573445910.db2.gz BSEVLCOMQGZTLH-UHFFFAOYSA-N 1 3 130.191 -0.819 10 0 ABAEHO CN1C(N)=[NH+]C[C@@]12CCN(C1CC1)C2 86458282 573446038 /nfs/dbraw/zinc/44/60/38/573446038.db2.gz QNBZKGLGZUKTKT-SNVBAGLBSA-N 1 3 194.282 -0.147 10 0 ABAEHO CN1CC[C@]2(C[NH+]=C(N)N2C)C1 86458606 573446068 /nfs/dbraw/zinc/44/60/68/573446068.db2.gz ZOYJCWAIDACJMH-QMMMGPOBSA-N 1 3 168.244 -0.679 10 0 ABAEHO CN1C(N)=[NH+]C[C@]12CCN(C1CC1)C2 86458283 573446148 /nfs/dbraw/zinc/44/61/48/573446148.db2.gz QNBZKGLGZUKTKT-JTQLQIEISA-N 1 3 194.282 -0.147 10 0 ABAEHO C[C@H](F)C1(CN)C[NH2+]C1 257817076 573454550 /nfs/dbraw/zinc/45/45/50/573454550.db2.gz CBMKCSDJRGUZHG-YFKPBYRVSA-N 1 3 132.182 -0.107 10 0 ABAEHO C[C@H](F)C1(C[NH3+])CNC1 257817076 573454554 /nfs/dbraw/zinc/45/45/54/573454554.db2.gz CBMKCSDJRGUZHG-YFKPBYRVSA-N 1 3 132.182 -0.107 10 0 ABAEHO OC[C@@H]1C[C@H]([C@@H]2CCC[NH2+]2)CN1 258360735 573454574 /nfs/dbraw/zinc/45/45/74/573454574.db2.gz ZHUXZHLZLHOISW-CIUDSAMLSA-N 1 3 170.256 -0.291 10 0 ABAEHO [NH3+][C@H](CO)CCN1CC[C@@H](CF)C1 711417019 571964078 /nfs/dbraw/zinc/96/40/78/571964078.db2.gz BIQDYOUEOCRWLX-IUCAKERBSA-N 1 3 190.262 -0.013 10 0 ABAEHO N[C@H](CO)CC[N@@H+]1CC[C@@H](CF)C1 711417019 571964080 /nfs/dbraw/zinc/96/40/80/571964080.db2.gz BIQDYOUEOCRWLX-IUCAKERBSA-N 1 3 190.262 -0.013 10 0 ABAEHO N[C@H](CO)CC[N@H+]1CC[C@@H](CF)C1 711417019 571964081 /nfs/dbraw/zinc/96/40/81/571964081.db2.gz BIQDYOUEOCRWLX-IUCAKERBSA-N 1 3 190.262 -0.013 10 0 ABAEHO COC(=O)[C@@H]1CNC[C@H]2C[N@H+](C)C[C@H]21 259611699 573464991 /nfs/dbraw/zinc/46/49/91/573464991.db2.gz MWYYZCZSWXTYLI-DJLDLDEBSA-N 1 3 198.266 -0.443 10 0 ABAEHO COC(=O)[C@@H]1CNC[C@H]2C[N@@H+](C)C[C@H]21 259611699 573464999 /nfs/dbraw/zinc/46/49/99/573464999.db2.gz MWYYZCZSWXTYLI-DJLDLDEBSA-N 1 3 198.266 -0.443 10 0 ABAEHO C[C@H]([C@@H](O)CN)[N@@H+]1CC[C@@H](CF)C1 711442236 571973081 /nfs/dbraw/zinc/97/30/81/571973081.db2.gz JHBPVLYFKLDAEP-VGMNWLOBSA-N 1 3 190.262 -0.014 10 0 ABAEHO C[C@H]([C@@H](O)CN)[N@H+]1CC[C@@H](CF)C1 711442236 571973082 /nfs/dbraw/zinc/97/30/82/571973082.db2.gz JHBPVLYFKLDAEP-VGMNWLOBSA-N 1 3 190.262 -0.014 10 0 ABAEHO C[C@H]([C@@H](O)C[NH3+])N1CC[C@@H](CF)C1 711442236 571973084 /nfs/dbraw/zinc/97/30/84/571973084.db2.gz JHBPVLYFKLDAEP-VGMNWLOBSA-N 1 3 190.262 -0.014 10 0 ABAEHO Cn1nc([C@H]2CC[NH2+]C2)cc1CN 258398953 573471887 /nfs/dbraw/zinc/47/18/87/573471887.db2.gz BYJUMNMCFUHQDU-ZETCQYMHSA-N 1 3 180.255 -0.044 10 0 ABAEHO CC[C@H](CO)N[C@@H](C)C[NH3+] 234021325 572022771 /nfs/dbraw/zinc/02/27/71/572022771.db2.gz QUWIMESYDOIHFF-NKWVEPMBSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@H](C[NH3+])N(C)CCN(C)C 82405436 572026667 /nfs/dbraw/zinc/02/66/67/572026667.db2.gz RSURPSZDHOTPKF-MRVPVSSYSA-N 1 3 159.277 -0.173 10 0 ABAEHO C[C@@H](C[NH3+])C(=O)N[C@H](C)CN(C)C 130210388 573490704 /nfs/dbraw/zinc/49/07/04/573490704.db2.gz ZBOYYZUSXLJXOF-JGVFFNPUSA-N 1 3 187.287 -0.353 10 0 ABAEHO C[C@H]([NH3+])CC(=O)N[C@H]1CCN(C)C1 42549190 572036098 /nfs/dbraw/zinc/03/60/98/572036098.db2.gz BNUHZOJPAXGFHD-YUMQZZPRSA-N 1 3 185.271 -0.456 10 0 ABAEHO [NH3+]CCc1[nH]c(=O)nc2c1CCNC2 107299784 573492973 /nfs/dbraw/zinc/49/29/73/573492973.db2.gz KNYVEPSZCOVHNQ-UHFFFAOYSA-N 1 3 194.238 -0.671 10 0 ABAEHO C[N@H+](C[C@H](O)CN)C1CCOCC1 36320842 572058482 /nfs/dbraw/zinc/05/84/82/572058482.db2.gz QUHFLHJZCBQJGR-SECBINFHSA-N 1 3 188.271 -0.583 10 0 ABAEHO C[N@@H+](C[C@H](O)CN)C1CCOCC1 36320842 572058485 /nfs/dbraw/zinc/05/84/85/572058485.db2.gz QUHFLHJZCBQJGR-SECBINFHSA-N 1 3 188.271 -0.583 10 0 ABAEHO CN(C[C@H](O)C[NH3+])C1CCOCC1 36320842 572058488 /nfs/dbraw/zinc/05/84/88/572058488.db2.gz QUHFLHJZCBQJGR-SECBINFHSA-N 1 3 188.271 -0.583 10 0 ABAEHO CN(CCCC[NH3+])CC(N)=O 37268385 572111754 /nfs/dbraw/zinc/11/17/54/572111754.db2.gz HLSJESOPGCWVIU-UHFFFAOYSA-N 1 3 159.233 -0.858 10 0 ABAEHO CC[C@@H](CO)N[C@@H](C)C1C[NH2+]C1 686245477 573495220 /nfs/dbraw/zinc/49/52/20/573495220.db2.gz DPENHCARMOXIGH-CBAPKCEASA-N 1 3 172.272 -0.045 10 0 ABAEHO CC[C@@H](CO)[NH2+][C@@H](C)C1CNC1 686245477 573495225 /nfs/dbraw/zinc/49/52/25/573495225.db2.gz DPENHCARMOXIGH-CBAPKCEASA-N 1 3 172.272 -0.045 10 0 ABAEHO CC[C@H](CO)N[C@@H](C)C1C[NH2+]C1 686245478 573498239 /nfs/dbraw/zinc/49/82/39/573498239.db2.gz DPENHCARMOXIGH-IONNQARKSA-N 1 3 172.272 -0.045 10 0 ABAEHO CC[C@H](CO)[NH2+][C@@H](C)C1CNC1 686245478 573498243 /nfs/dbraw/zinc/49/82/43/573498243.db2.gz DPENHCARMOXIGH-IONNQARKSA-N 1 3 172.272 -0.045 10 0 ABAEHO CC[C@@H](C[NH3+])C(=O)N1CCCNCC1 83604233 572343411 /nfs/dbraw/zinc/34/34/11/572343411.db2.gz PMZZHWWIOGPJBB-VIFPVBQESA-N 1 3 199.298 -0.207 10 0 ABAEHO CC(C)NC[C@H](O)[C@H]1C=CC[NH2+]1 308009324 572396123 /nfs/dbraw/zinc/39/61/23/572396123.db2.gz OGADLGBGABIUMK-BDAKNGLRSA-N 1 3 170.256 -0.127 10 0 ABAEHO CC(C)[NH2+]C[C@H](O)[C@H]1C=CCN1 308009324 572396125 /nfs/dbraw/zinc/39/61/25/572396125.db2.gz OGADLGBGABIUMK-BDAKNGLRSA-N 1 3 170.256 -0.127 10 0 ABAEHO [NH3+]C[C@H](NCCO)C1CCOCC1 83758186 572396145 /nfs/dbraw/zinc/39/61/45/572396145.db2.gz AJFVVVRRHSRZGP-VIFPVBQESA-N 1 3 188.271 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NC(=O)CCC[NH2+][C@H]1CC[C@@H](N)C1 86399191 572930176 /nfs/dbraw/zinc/93/01/76/572930176.db2.gz OZXCDAFMFRHZEC-SFYZADRCSA-N 1 3 185.271 -0.279 10 0 ABAEHO CN(C)C(=O)CCN[C@@H]1CC[C@@H]([NH3+])C1 86399302 572930537 /nfs/dbraw/zinc/93/05/37/572930537.db2.gz PLVOUZZCLWZCKF-RKDXNWHRSA-N 1 3 199.298 -0.066 10 0 ABAEHO [NH3+][C@@H]1CCC[C@H](NC(CO)CO)C1 86404662 572933385 /nfs/dbraw/zinc/93/33/85/572933385.db2.gz NJZJLYFBXJMIOP-SFYZADRCSA-N 1 3 188.271 -0.801 10 0 ABAEHO C[N@H+](CCc1cc[nH]c1)C[C@H](O)CN 259116013 573583627 /nfs/dbraw/zinc/58/36/27/573583627.db2.gz SVGHWORHBOGDAR-SNVBAGLBSA-N 1 3 197.282 -0.191 10 0 ABAEHO C[N@@H+](CCc1cc[nH]c1)C[C@H](O)CN 259116013 573583630 /nfs/dbraw/zinc/58/36/30/573583630.db2.gz SVGHWORHBOGDAR-SNVBAGLBSA-N 1 3 197.282 -0.191 10 0 ABAEHO CN(C)CCNc1cc[nH+]c(NN)n1 87904362 572998956 /nfs/dbraw/zinc/99/89/56/572998956.db2.gz GRYPXOAMTJUNKO-UHFFFAOYSA-N 1 3 196.258 -0.264 10 0 ABAEHO C[NH2+]C[C@H](CN)CCO 258219311 573010242 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C[C@]1(C(N)=O)CC[N@H+](C2CC(N)C2)C1 235737590 573212064 /nfs/dbraw/zinc/21/20/64/573212064.db2.gz ZBKXUTHCHDUFLE-KTOWXAHTSA-N 1 3 197.282 -0.327 10 0 ABAEHO C[C@]1(C(N)=O)CCN(C2CC([NH3+])C2)C1 235737590 573212070 /nfs/dbraw/zinc/21/20/70/573212070.db2.gz ZBKXUTHCHDUFLE-KTOWXAHTSA-N 1 3 197.282 -0.327 10 0 ABAEHO N[C@H]1CCC[C@H]([NH3+])C1O 115696927 573212092 /nfs/dbraw/zinc/21/20/92/573212092.db2.gz UMYKAUNFOBJNDV-WHFBIAKZSA-N 1 3 130.191 -0.814 10 0 ABAEHO CN1CC[C@H]2C(=O)N(CC[NH3+])C[C@@H]21 238307268 573212270 /nfs/dbraw/zinc/21/22/70/573212270.db2.gz CYIUSAJUJHQKQA-SFYZADRCSA-N 1 3 183.255 -0.892 10 0 ABAEHO C[C@@H](CN)C[NH2+]CC[C@@H](C)O 393619340 573215577 /nfs/dbraw/zinc/21/55/77/573215577.db2.gz OZUIOCXYJMRECA-JGVFFNPUSA-N 1 3 160.261 -0.058 10 0 ABAEHO C[C@@H](C[NH3+])CNCC[C@@H](C)O 393619340 573215585 /nfs/dbraw/zinc/21/55/85/573215585.db2.gz OZUIOCXYJMRECA-JGVFFNPUSA-N 1 3 160.261 -0.058 10 0 ABAEHO C[C@H]1[C@@H](C[NH3+])CC(=O)N1CCN(C)C 259378943 573214853 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ABAEHO C[C@@H]1C[N@H+](C[C@H](O)CN)C[C@@H]1C 86009088 573228713 /nfs/dbraw/zinc/22/87/13/573228713.db2.gz ZFTFJTISHASMBU-HRDYMLBCSA-N 1 3 172.272 -0.106 10 0 ABAEHO C[C@H](N)N1CCC[N@H+](C)CC1 258241153 573236492 /nfs/dbraw/zinc/23/64/92/573236492.db2.gz SJDZTKHHNBFFKR-MRVPVSSYSA-N 1 3 157.261 -0.071 10 0 ABAEHO C[C@H](N)N1CCC[N@@H+](C)CC1 258241153 573236497 /nfs/dbraw/zinc/23/64/97/573236497.db2.gz SJDZTKHHNBFFKR-MRVPVSSYSA-N 1 3 157.261 -0.071 10 0 ABAEHO CN1CCC[C@@H](C(=[NH2+])NN)C1 259391251 573244505 /nfs/dbraw/zinc/24/45/05/573244505.db2.gz YCMJTPMFZGGLLI-ZCFIWIBFSA-N 1 3 156.233 -0.231 10 0 ABAEHO CN(C)CCNC[C@H]1CC[NH2+]C1 258816677 573600511 /nfs/dbraw/zinc/60/05/11/573600511.db2.gz UWBCIGZYKHLRLJ-VIFPVBQESA-N 1 3 171.288 -0.253 10 0 ABAEHO CNC(=O)C[C@@H](N)[C@@H]1CCC[N@H+](C)C1 259047845 573250229 /nfs/dbraw/zinc/25/02/29/573250229.db2.gz LEHPMDPSFMJCEH-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)C[C@@H](N)[C@@H]1CCC[N@@H+](C)C1 259047845 573250235 /nfs/dbraw/zinc/25/02/35/573250235.db2.gz LEHPMDPSFMJCEH-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN[C@H](C)[C@H](O)[C@@H]1CCC[NH2+]1 238326800 573258792 /nfs/dbraw/zinc/25/87/92/573258792.db2.gz UIXDNXDBJHXRPN-CSMHCCOUSA-N 1 3 158.245 -0.293 10 0 ABAEHO C[N@H+](CC[C@H](N)CO)C1CC1 82885697 573262516 /nfs/dbraw/zinc/26/25/16/573262516.db2.gz UTAUIEBAFKXOQF-ZETCQYMHSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@@H+](CC[C@H](N)CO)C1CC1 82885697 573262521 /nfs/dbraw/zinc/26/25/21/573262521.db2.gz UTAUIEBAFKXOQF-ZETCQYMHSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H](NOCCN(C)C)C1C[NH2+]C1 686243938 573262524 /nfs/dbraw/zinc/26/25/24/573262524.db2.gz WVMSXXODNBZVEE-MRVPVSSYSA-N 1 3 187.287 -0.323 10 0 ABAEHO N[C@@H]1CC[N@@H+]2CCC[C@@H]2[C@H]1O 258619866 573289984 /nfs/dbraw/zinc/28/99/84/573289984.db2.gz WNSGFZLATBGEIA-PRJMDXOYSA-N 1 3 156.229 -0.457 10 0 ABAEHO N[C@@H]1CC[N@H+]2CCC[C@@H]2[C@H]1O 258619866 573289989 /nfs/dbraw/zinc/28/99/89/573289989.db2.gz WNSGFZLATBGEIA-PRJMDXOYSA-N 1 3 156.229 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10 0 ABAEHO Cn1cc(CN2CC[NH2+]CC2)nc1N 258324945 573369211 /nfs/dbraw/zinc/36/92/11/573369211.db2.gz WTIIDHQDXIKWAG-UHFFFAOYSA-N 1 3 195.270 -0.593 10 0 ABAEHO C[C@@H]1C[N@H+](CCO)CCCN1 258322955 573369605 /nfs/dbraw/zinc/36/96/05/573369605.db2.gz XRSJBVQVGPDYOR-MRVPVSSYSA-N 1 3 158.245 -0.338 10 0 ABAEHO C[C@@H]1C[N@@H+](CCO)CCCN1 258322955 573369610 /nfs/dbraw/zinc/36/96/10/573369610.db2.gz XRSJBVQVGPDYOR-MRVPVSSYSA-N 1 3 158.245 -0.338 10 0 ABAEHO CN(CC(N)=[NH2+])CC12CCN(CC1)C2 715788677 573382298 /nfs/dbraw/zinc/38/22/98/573382298.db2.gz NGDDYPCTUKTFGE-UHFFFAOYSA-N 1 3 196.298 -0.050 10 0 ABAEHO C[C@@H]1CNCCN([C@H]2CCC[NH2+]2)C1=O 258011914 573390015 /nfs/dbraw/zinc/39/00/15/573390015.db2.gz GRTCGFUQYZPFBP-BDAKNGLRSA-N 1 3 197.282 -0.236 10 0 ABAEHO C[C@@H](O)[C@@H](O)CNCCC(C)(C)[NH3+] 717393764 573392792 /nfs/dbraw/zinc/39/27/92/573392792.db2.gz HVEYQMPRKYRQBX-SFYZADRCSA-N 1 3 190.287 -0.555 10 0 ABAEHO C[NH2+]C[C@@H](O)C(=O)[C@H]1CCN(C)C1 259094428 573392798 /nfs/dbraw/zinc/39/27/98/573392798.db2.gz GYDUWVSQJYJWMR-JGVFFNPUSA-N 1 3 186.255 -0.913 10 0 ABAEHO NC[C@@H](O)[C@@H]([NH3+])C1CCC1 259439005 573397247 /nfs/dbraw/zinc/39/72/47/573397247.db2.gz NNQRBVHNRZOGNB-RQJHMYQMSA-N 1 3 144.218 -0.567 10 0 ABAEHO N[C@@H](C1CCC1)[C@H](O)C[NH3+] 259439005 573397254 /nfs/dbraw/zinc/39/72/54/573397254.db2.gz NNQRBVHNRZOGNB-RQJHMYQMSA-N 1 3 144.218 -0.567 10 0 ABAEHO CN1CC[C@@H](N(C)C(=O)/C=C\C[NH3+])C1 308571226 573397355 /nfs/dbraw/zinc/39/73/55/573397355.db2.gz KINYZMKIMLIHJG-ZBJFTSOASA-N 1 3 197.282 -0.336 10 0 ABAEHO CN1CC[C@H](N(C)C(=O)/C=C/C[NH3+])C1 308571223 573397763 /nfs/dbraw/zinc/39/77/63/573397763.db2.gz KINYZMKIMLIHJG-NWALNABHSA-N 1 3 197.282 -0.336 10 0 ABAEHO COC[C@@H]1C[C@@H](C[NH3+])CN1C 118525733 573409540 /nfs/dbraw/zinc/40/95/40/573409540.db2.gz FPODNOHEOJCDIR-YUMQZZPRSA-N 1 3 158.245 -0.088 10 0 ABAEHO COC[C@H]1C[C@@H](C[NH3+])CN1C 118525734 573409585 /nfs/dbraw/zinc/40/95/85/573409585.db2.gz FPODNOHEOJCDIR-JGVFFNPUSA-N 1 3 158.245 -0.088 10 0 ABAEHO C1C[C@H](CN[C@H]2CCOC2)C[NH2+]1 258646790 573409633 /nfs/dbraw/zinc/40/96/33/573409633.db2.gz ZEQSZMOHPUUYAI-IUCAKERBSA-N 1 3 170.256 -0.026 10 0 ABAEHO OC[C@H]1CNC[C@H]2C[NH2+]CC[C@H]21 258020376 573409028 /nfs/dbraw/zinc/40/90/28/573409028.db2.gz OCRAICGXIRPNGR-IWSPIJDZSA-N 1 3 170.256 -0.576 10 0 ABAEHO OC[C@H]1C[NH2+]C[C@H]2CNCC[C@@H]12 258020376 573409034 /nfs/dbraw/zinc/40/90/34/573409034.db2.gz OCRAICGXIRPNGR-IWSPIJDZSA-N 1 3 170.256 -0.576 10 0 ABAEHO COC[C@@H]1C[C@H](C[NH3+])CN1C 118525736 573409260 /nfs/dbraw/zinc/40/92/60/573409260.db2.gz FPODNOHEOJCDIR-SFYZADRCSA-N 1 3 158.245 -0.088 10 0 ABAEHO CC(=O)NCCN[C@@H]1CCC[C@H]([NH3+])C1 86402418 573409269 /nfs/dbraw/zinc/40/92/69/573409269.db2.gz PZSUYMRDAOCMAG-VHSXEESVSA-N 1 3 199.298 -0.018 10 0 ABAEHO C1C[C@H](CN[C@@H]2CCOC2)C[NH2+]1 258646787 573410217 /nfs/dbraw/zinc/41/02/17/573410217.db2.gz ZEQSZMOHPUUYAI-DTWKUNHWSA-N 1 3 170.256 -0.026 10 0 ABAEHO C1C[C@@H](CN[C@H]2CCOC2)C[NH2+]1 258646785 573410500 /nfs/dbraw/zinc/41/05/00/573410500.db2.gz ZEQSZMOHPUUYAI-BDAKNGLRSA-N 1 3 170.256 -0.026 10 0 ABAEHO CCC[C@@H]([NH3+])CNC(=O)[C@H](N)CC 308578836 573410747 /nfs/dbraw/zinc/41/07/47/573410747.db2.gz OBTDEKPVXOKMPI-HTQZYQBOSA-N 1 3 187.287 -0.033 10 0 ABAEHO CCCC[C@H](N)C(=O)N[C@@H](C)C[NH3+] 308580523 573418084 /nfs/dbraw/zinc/41/80/84/573418084.db2.gz OWBVQXQZULISOE-YUMQZZPRSA-N 1 3 187.287 -0.033 10 0 ABAEHO CN(C)[C@H]1CC[NH2+]CC[C@H]1CO 215193808 573417632 /nfs/dbraw/zinc/41/76/32/573417632.db2.gz MCMANVJDSIZXTI-IUCAKERBSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[NH+](C)[C@H]1CCNCC[C@H]1CO 215193808 573417637 /nfs/dbraw/zinc/41/76/37/573417637.db2.gz MCMANVJDSIZXTI-IUCAKERBSA-N 1 3 172.272 -0.092 10 0 ABAEHO CCCC[C@H](N)C(=O)N[C@H](C)C[NH3+] 308580521 573417681 /nfs/dbraw/zinc/41/76/81/573417681.db2.gz OWBVQXQZULISOE-SFYZADRCSA-N 1 3 187.287 -0.033 10 0 ABAEHO C[C@H]1[N@H+](C)CC[C@@]1(O)CN 107218486 573417775 /nfs/dbraw/zinc/41/77/75/573417775.db2.gz XGONDEBDYRKFCB-RNFRBKRXSA-N 1 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/nfs/dbraw/zinc/42/21/15/573422115.db2.gz CWTQTNMFUBBMMY-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC[C@H]1N(C)CC[C@]1(O)C[NH3+] 107220991 573422121 /nfs/dbraw/zinc/42/21/21/573422121.db2.gz CWTQTNMFUBBMMY-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC[C@@H]1[C@@H](O)[C@H](CN)C[N@@H+]1C 107220949 573421650 /nfs/dbraw/zinc/42/16/50/573421650.db2.gz VQRISFOPZNZMTP-PRJMDXOYSA-N 1 3 158.245 -0.354 10 0 ABAEHO CC[C@@H]1[C@@H](O)[C@H](CN)C[N@H+]1C 107220949 573421653 /nfs/dbraw/zinc/42/16/53/573421653.db2.gz VQRISFOPZNZMTP-PRJMDXOYSA-N 1 3 158.245 -0.354 10 0 ABAEHO CCC[C@@H](N)C(=O)N[C@H]1C[C@H]1[NH3+] 308381881 573421712 /nfs/dbraw/zinc/42/17/12/573421712.db2.gz QZOVIIOVDZHTKD-QYNIQEEDSA-N 1 3 171.244 -0.670 10 0 ABAEHO CC(C)[N@@H+]1C[C@@H](O)[C@H](CN)C1 107220978 573421736 /nfs/dbraw/zinc/42/17/36/573421736.db2.gz NUIICEKXZWFMGY-HTQZYQBOSA-N 1 3 158.245 -0.354 10 0 ABAEHO CC(C)[N@H+]1C[C@@H](O)[C@H](CN)C1 107220978 573421740 /nfs/dbraw/zinc/42/17/40/573421740.db2.gz NUIICEKXZWFMGY-HTQZYQBOSA-N 1 3 158.245 -0.354 10 0 ABAEHO CCC[C@@H](N)C(=O)N[C@@H]1C[C@@H]1[NH3+] 308381878 573421921 /nfs/dbraw/zinc/42/19/21/573421921.db2.gz QZOVIIOVDZHTKD-DSYKOEDSSA-N 1 3 171.244 -0.670 10 0 ABAEHO C[N@@H+]1CC[C@](O)(CN)C1(C)C 107221023 573426614 /nfs/dbraw/zinc/42/66/14/573426614.db2.gz WQKLQMIYSITTGE-QMMMGPOBSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1CC[C@](O)(CN)C1(C)C 107221023 573426616 /nfs/dbraw/zinc/42/66/16/573426616.db2.gz WQKLQMIYSITTGE-QMMMGPOBSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@@H+]1C[C@H](CN)[C@H](O)C1(C)C 107220968 573426646 /nfs/dbraw/zinc/42/66/46/573426646.db2.gz BDKYNJBCWKUSOR-BQBZGAKWSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[N@H+]1C[C@H](CN)[C@H](O)C1(C)C 107220968 573426651 /nfs/dbraw/zinc/42/66/51/573426651.db2.gz BDKYNJBCWKUSOR-BQBZGAKWSA-N 1 3 158.245 -0.354 10 0 ABAEHO CN(CCO)[C@@H]1CC[C@H]([NH3+])C1 86431612 573426652 /nfs/dbraw/zinc/42/66/52/573426652.db2.gz ALQZRLDGECCJCC-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC[C@@H]1[N@H+](C)CC[C@]1(O)CN 107220995 573426723 /nfs/dbraw/zinc/42/67/23/573426723.db2.gz CWTQTNMFUBBMMY-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC[C@@H]1[N@@H+](C)CC[C@]1(O)CN 107220995 573426727 /nfs/dbraw/zinc/42/67/27/573426727.db2.gz CWTQTNMFUBBMMY-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC[C@@H]1N(C)CC[C@]1(O)C[NH3+] 107220995 573426729 /nfs/dbraw/zinc/42/67/29/573426729.db2.gz CWTQTNMFUBBMMY-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO [NH3+]C[C@@H]1CN(C2CC2)C[C@H]1O 107220403 573426807 /nfs/dbraw/zinc/42/68/07/573426807.db2.gz FTAPZBJFZDLOJF-HTRCEHHLSA-N 1 3 156.229 -0.600 10 0 ABAEHO NC[C@@H]1C[N@@H+](C2CC2)C[C@H]1O 107220403 573426811 /nfs/dbraw/zinc/42/68/11/573426811.db2.gz FTAPZBJFZDLOJF-HTRCEHHLSA-N 1 3 156.229 -0.600 10 0 ABAEHO NC[C@@H]1C[N@H+](C2CC2)C[C@H]1O 107220403 573426822 /nfs/dbraw/zinc/42/68/22/573426822.db2.gz FTAPZBJFZDLOJF-HTRCEHHLSA-N 1 3 156.229 -0.600 10 0 ABAEHO CN1CC[C@@H](NC[C@H]2CC[NH2+]C2)C1 257816199 573445402 /nfs/dbraw/zinc/44/54/02/573445402.db2.gz DBNNMTHQYZPRHL-VHSXEESVSA-N 1 3 183.299 -0.110 10 0 ABAEHO CN1C(N)=[NH+]C[C@]12CN1CCC2CC1 86457941 573445518 /nfs/dbraw/zinc/44/55/18/573445518.db2.gz VDEWFQJEQGDMRE-SNVBAGLBSA-N 1 3 194.282 -0.289 10 0 ABAEHO O[C@@H]1C[NH2+][C@@]2(CCNC2)C1 107261743 573453320 /nfs/dbraw/zinc/45/33/20/573453320.db2.gz UPIOSCCENIHRGN-BQBZGAKWSA-N 1 3 142.202 -0.927 10 0 ABAEHO CC[C@@H]([NH3+])C1(CN)COC1 259454743 573453497 /nfs/dbraw/zinc/45/34/97/573453497.db2.gz OIOGIXBOKNRPQL-ZCFIWIBFSA-N 1 3 144.218 -0.301 10 0 ABAEHO [NH3+][C@@H](CCO)CNC1CCC1 258033357 573460088 /nfs/dbraw/zinc/46/00/88/573460088.db2.gz GPUUIXJPYUQSTL-ZETCQYMHSA-N 1 3 158.245 -0.162 10 0 ABAEHO NC[C@H](O)[C@@H]([NH3+])C1CCOCC1 259466319 573472124 /nfs/dbraw/zinc/47/21/24/573472124.db2.gz OXKDPWAULNNSBY-YUMQZZPRSA-N 1 3 174.244 -0.940 10 0 ABAEHO N[C@@H](C1CCOCC1)[C@@H](O)C[NH3+] 259466319 573472132 /nfs/dbraw/zinc/47/21/32/573472132.db2.gz OXKDPWAULNNSBY-YUMQZZPRSA-N 1 3 174.244 -0.940 10 0 ABAEHO NC[C@@H](O)[C@@H]([NH3+])C1CCOCC1 259466317 573472229 /nfs/dbraw/zinc/47/22/29/573472229.db2.gz OXKDPWAULNNSBY-SFYZADRCSA-N 1 3 174.244 -0.940 10 0 ABAEHO N[C@@H](C1CCOCC1)[C@H](O)C[NH3+] 259466317 573472234 /nfs/dbraw/zinc/47/22/34/573472234.db2.gz OXKDPWAULNNSBY-SFYZADRCSA-N 1 3 174.244 -0.940 10 0 ABAEHO N[C@]1(C[NH3+])CCCOCC1 83425988 573495870 /nfs/dbraw/zinc/49/58/70/573495870.db2.gz GJXLNQJTGLUCMG-SSDOTTSWSA-N 1 3 144.218 -0.157 10 0 ABAEHO C[NH+](C)CCCNCN 258688996 573496022 /nfs/dbraw/zinc/49/60/22/573496022.db2.gz QCHXQPBODVQKLG-UHFFFAOYSA-N 1 3 131.223 -0.556 10 0 ABAEHO CC(C)[C@@H](O)C[N@H+](C)C[C@H](O)CN 308397648 573502924 /nfs/dbraw/zinc/50/29/24/573502924.db2.gz FZEJBBQIQNHVQZ-BDAKNGLRSA-N 1 3 190.287 -0.745 10 0 ABAEHO CC(C)[C@@H](O)C[N@@H+](C)C[C@H](O)CN 308397648 573502927 /nfs/dbraw/zinc/50/29/27/573502927.db2.gz FZEJBBQIQNHVQZ-BDAKNGLRSA-N 1 3 190.287 -0.745 10 0 ABAEHO CC(C)[C@H](O)C[N@H+](C)C[C@H](O)CN 308397651 573503042 /nfs/dbraw/zinc/50/30/42/573503042.db2.gz FZEJBBQIQNHVQZ-RKDXNWHRSA-N 1 3 190.287 -0.745 10 0 ABAEHO CC(C)[C@H](O)C[N@@H+](C)C[C@H](O)CN 308397651 573503044 /nfs/dbraw/zinc/50/30/44/573503044.db2.gz FZEJBBQIQNHVQZ-RKDXNWHRSA-N 1 3 190.287 -0.745 10 0 ABAEHO C[C@@H](NCCCCC(N)=O)C1C[NH2+]C1 686245670 573503579 /nfs/dbraw/zinc/50/35/79/573503579.db2.gz FCDTZRDWXPIHAN-MRVPVSSYSA-N 1 3 199.298 -0.161 10 0 ABAEHO C[C@@H]([NH2+]CCCCC(N)=O)C1CNC1 686245670 573503584 /nfs/dbraw/zinc/50/35/84/573503584.db2.gz FCDTZRDWXPIHAN-MRVPVSSYSA-N 1 3 199.298 -0.161 10 0 ABAEHO C[C@@H](CN(C)C)NCCC[NH3+] 130272192 573505111 /nfs/dbraw/zinc/50/51/11/573505111.db2.gz BASQBIIONPNUMS-QMMMGPOBSA-N 1 3 159.277 -0.125 10 0 ABAEHO C[C@@H](NCC(C)(C)C(N)=O)C1C[NH2+]C1 686245731 573506833 /nfs/dbraw/zinc/50/68/33/573506833.db2.gz HVBSUDZSPAMIJE-SSDOTTSWSA-N 1 3 199.298 -0.305 10 0 ABAEHO C[C@@H]([NH2+]CC(C)(C)C(N)=O)C1CNC1 686245731 573506837 /nfs/dbraw/zinc/50/68/37/573506837.db2.gz HVBSUDZSPAMIJE-SSDOTTSWSA-N 1 3 199.298 -0.305 10 0 ABAEHO COC(=O)[C@@H]1CC[N@@H+]2CC[C@H](CN)[C@@H]12 259480691 573508294 /nfs/dbraw/zinc/50/82/94/573508294.db2.gz AFGCSVYADWXGON-HLTSFMKQSA-N 1 3 198.266 -0.172 10 0 ABAEHO COC(=O)[C@@H]1CC[N@H+]2CC[C@H](CN)[C@@H]12 259480691 573508298 /nfs/dbraw/zinc/50/82/98/573508298.db2.gz AFGCSVYADWXGON-HLTSFMKQSA-N 1 3 198.266 -0.172 10 0 ABAEHO COC(=O)[C@@H]1CCN2CC[C@H](C[NH3+])[C@@H]12 259480691 573508303 /nfs/dbraw/zinc/50/83/03/573508303.db2.gz AFGCSVYADWXGON-HLTSFMKQSA-N 1 3 198.266 -0.172 10 0 ABAEHO C[NH2+]CCN[C@H]1CCCN(C)C1 258745408 573522182 /nfs/dbraw/zinc/52/21/82/573522182.db2.gz LMGFILYNVNBPKG-VIFPVBQESA-N 1 3 171.288 -0.110 10 0 ABAEHO C[NH+](C)C[C@@H]1CNCC[C@]1(C)O 257823390 573521453 /nfs/dbraw/zinc/52/14/53/573521453.db2.gz GLZRFFCTAUFLQK-IUCAKERBSA-N 1 3 172.272 -0.092 10 0 ABAEHO CCNCC(=O)N[C@@H]1C[NH2+]CC[C@H]1C 308868870 573521485 /nfs/dbraw/zinc/52/14/85/573521485.db2.gz IBPRCRQXTIZHFJ-RKDXNWHRSA-N 1 3 199.298 -0.290 10 0 ABAEHO CN(C)CCNCC1(C[NH3+])COC1 258732383 573521496 /nfs/dbraw/zinc/52/14/96/573521496.db2.gz VHZGTGDAEOKCLJ-UHFFFAOYSA-N 1 3 187.287 -0.887 10 0 ABAEHO C[C@@H](CCO)N[C@H](C)C1C[NH2+]C1 686246248 573521806 /nfs/dbraw/zinc/52/18/06/573521806.db2.gz FEQVZEOQCXGJLJ-JGVFFNPUSA-N 1 3 172.272 -0.045 10 0 ABAEHO C[C@@H](CCO)[NH2+][C@H](C)C1CNC1 686246248 573521812 /nfs/dbraw/zinc/52/18/12/573521812.db2.gz FEQVZEOQCXGJLJ-JGVFFNPUSA-N 1 3 172.272 -0.045 10 0 ABAEHO C[C@H](CN(C)C)NC(=O)CCC[NH3+] 130392231 573521978 /nfs/dbraw/zinc/52/19/78/573521978.db2.gz PDQSSHWSGRAQFH-MRVPVSSYSA-N 1 3 187.287 -0.208 10 0 ABAEHO C[C@@H](NCCCCO)C1C[NH2+]C1 686246087 573522340 /nfs/dbraw/zinc/52/23/40/573522340.db2.gz XZWVWJPPSDNLHY-MRVPVSSYSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[C@@H]([NH2+]CCCCO)C1CNC1 686246087 573522347 /nfs/dbraw/zinc/52/23/47/573522347.db2.gz XZWVWJPPSDNLHY-MRVPVSSYSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[NH+](C)C[C@H]1CNCC[C@@]1(C)O 257823391 573522607 /nfs/dbraw/zinc/52/26/07/573522607.db2.gz GLZRFFCTAUFLQK-RKDXNWHRSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[NH2+]CCN[C@@H]1CCCN(C)C1 258745407 573522798 /nfs/dbraw/zinc/52/27/98/573522798.db2.gz LMGFILYNVNBPKG-SECBINFHSA-N 1 3 171.288 -0.110 10 0 ABAEHO C[C@H](CN(C)C)NC(=O)C1C[NH2+]C1 130397953 573524327 /nfs/dbraw/zinc/52/43/27/573524327.db2.gz ILTMPCXRGWQYKL-SSDOTTSWSA-N 1 3 185.271 -0.728 10 0 ABAEHO C[C@H]([NH2+]CCCCO)C1CNC1 686246088 573523580 /nfs/dbraw/zinc/52/35/80/573523580.db2.gz XZWVWJPPSDNLHY-QMMMGPOBSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[C@H](CCO)N[C@H](C)C1C[NH2+]C1 686246247 573523991 /nfs/dbraw/zinc/52/39/91/573523991.db2.gz FEQVZEOQCXGJLJ-HTQZYQBOSA-N 1 3 172.272 -0.045 10 0 ABAEHO C[C@H](CCO)[NH2+][C@H](C)C1CNC1 686246247 573523997 /nfs/dbraw/zinc/52/39/97/573523997.db2.gz FEQVZEOQCXGJLJ-HTQZYQBOSA-N 1 3 172.272 -0.045 10 0 ABAEHO C[C@@H](C[NH+](C)C)NC(=O)C1(N)CC1 130397319 573524024 /nfs/dbraw/zinc/52/40/24/573524024.db2.gz TVYOMNDTWJHFRX-ZETCQYMHSA-N 1 3 185.271 -0.456 10 0 ABAEHO COCCCNCN1CC[NH2+]CC1 258744789 573524269 /nfs/dbraw/zinc/52/42/69/573524269.db2.gz WNMIGNAVAYSOBE-UHFFFAOYSA-N 1 3 187.287 -0.525 10 0 ABAEHO CCNCC(=O)N[C@@H]1C[NH2+]CC[C@@H]1C 308868868 573526504 /nfs/dbraw/zinc/52/65/04/573526504.db2.gz IBPRCRQXTIZHFJ-DTWKUNHWSA-N 1 3 199.298 -0.290 10 0 ABAEHO NC[C@@H](N)C[NH2+]CCc1cc[nH]c1 258748578 573526672 /nfs/dbraw/zinc/52/66/72/573526672.db2.gz ACJSLSITBSAULM-SECBINFHSA-N 1 3 182.271 -0.567 10 0 ABAEHO N[C@H](C[NH3+])CNCCc1cc[nH]c1 258748578 573526680 /nfs/dbraw/zinc/52/66/80/573526680.db2.gz ACJSLSITBSAULM-SECBINFHSA-N 1 3 182.271 -0.567 10 0 ABAEHO C[N@@H+]1CC[C@@H](CCNC(=O)CN)C1 258743914 573526798 /nfs/dbraw/zinc/52/67/98/573526798.db2.gz IXWDHFMHMGRQEJ-MRVPVSSYSA-N 1 3 185.271 -0.597 10 0 ABAEHO C[N@H+]1CC[C@@H](CCNC(=O)CN)C1 258743914 573526804 /nfs/dbraw/zinc/52/68/04/573526804.db2.gz IXWDHFMHMGRQEJ-MRVPVSSYSA-N 1 3 185.271 -0.597 10 0 ABAEHO C[N@@H+]1CC[C@H](CCNC(=O)CN)C1 258743917 573527107 /nfs/dbraw/zinc/52/71/07/573527107.db2.gz IXWDHFMHMGRQEJ-QMMMGPOBSA-N 1 3 185.271 -0.597 10 0 ABAEHO C[N@H+]1CC[C@H](CCNC(=O)CN)C1 258743917 573527110 /nfs/dbraw/zinc/52/71/10/573527110.db2.gz IXWDHFMHMGRQEJ-QMMMGPOBSA-N 1 3 185.271 -0.597 10 0 ABAEHO C[C@H](O)CN[C@H](C)C1C[NH2+]C1 686246822 573542744 /nfs/dbraw/zinc/54/27/44/573542744.db2.gz GODLTJBIFWPLIK-NKWVEPMBSA-N 1 3 158.245 -0.435 10 0 ABAEHO C[C@H](O)C[NH2+][C@H](C)C1CNC1 686246822 573542754 /nfs/dbraw/zinc/54/27/54/573542754.db2.gz GODLTJBIFWPLIK-NKWVEPMBSA-N 1 3 158.245 -0.435 10 0 ABAEHO C[C@@H](CO)N[C@@H](C)C1C[NH2+]C1 686246832 573542783 /nfs/dbraw/zinc/54/27/83/573542783.db2.gz HPCVYGOBADCBJE-BQBZGAKWSA-N 1 3 158.245 -0.435 10 0 ABAEHO C[C@@H](CO)[NH2+][C@@H](C)C1CNC1 686246832 573542789 /nfs/dbraw/zinc/54/27/89/573542789.db2.gz HPCVYGOBADCBJE-BQBZGAKWSA-N 1 3 158.245 -0.435 10 0 ABAEHO C[C@@H](C[NH3+])CN[C@@H]1CCN(C)C1 258767453 573542227 /nfs/dbraw/zinc/54/22/27/573542227.db2.gz NSDAHGPWTVUJLG-DTWKUNHWSA-N 1 3 171.288 -0.125 10 0 ABAEHO CC[C@H](N)C(=O)N[C@@H](C)C[NH+](C)C 130307972 573542498 /nfs/dbraw/zinc/54/24/98/573542498.db2.gz XUYQSOOZVBFULU-YUMQZZPRSA-N 1 3 187.287 -0.210 10 0 ABAEHO C[C@H](CN(C)C)N[C@@H]1CC[NH2+]C1 130337956 573544496 /nfs/dbraw/zinc/54/44/96/573544496.db2.gz CLKZYWBYQCJKIQ-RKDXNWHRSA-N 1 3 171.288 -0.112 10 0 ABAEHO C[N@@H+]1CCC[C@H](CCNC(=O)CN)C1 258767459 573544627 /nfs/dbraw/zinc/54/46/27/573544627.db2.gz KROOSPWSCCLIAT-SECBINFHSA-N 1 3 199.298 -0.207 10 0 ABAEHO C[N@H+]1CCC[C@H](CCNC(=O)CN)C1 258767459 573544629 /nfs/dbraw/zinc/54/46/29/573544629.db2.gz KROOSPWSCCLIAT-SECBINFHSA-N 1 3 199.298 -0.207 10 0 ABAEHO NC(=O)C[C@@]1(N)CC[NH+]2CCC1CC2 215257628 573555779 /nfs/dbraw/zinc/55/57/79/573555779.db2.gz OBYAOLPTPRLXDE-JTQLQIEISA-N 1 3 197.282 -0.325 10 0 ABAEHO C[C@@H](NC[C@@H](O)C1CC1)C1C[NH2+]C1 686247083 573555840 /nfs/dbraw/zinc/55/58/40/573555840.db2.gz UIRCTIMUBDPHBT-GMSGAONNSA-N 1 3 184.283 -0.045 10 0 ABAEHO C[C@@H]([NH2+]C[C@@H](O)C1CC1)C1CNC1 686247083 573555846 /nfs/dbraw/zinc/55/58/46/573555846.db2.gz UIRCTIMUBDPHBT-GMSGAONNSA-N 1 3 184.283 -0.045 10 0 ABAEHO C[C@@H](NCC1(CO)CC1)C1C[NH2+]C1 686247346 573556022 /nfs/dbraw/zinc/55/60/22/573556022.db2.gz XXGFQQVYIMLBDR-MRVPVSSYSA-N 1 3 184.283 -0.044 10 0 ABAEHO C[C@@H]([NH2+]CC1(CO)CC1)C1CNC1 686247346 573556025 /nfs/dbraw/zinc/55/60/25/573556025.db2.gz XXGFQQVYIMLBDR-MRVPVSSYSA-N 1 3 184.283 -0.044 10 0 ABAEHO CN1CC[C@H]([C@H]([NH3+])CCC(N)=O)C1 215255987 573556070 /nfs/dbraw/zinc/55/60/70/573556070.db2.gz JEEZLSINGQSQMA-JGVFFNPUSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[N@@H+]1CC[C@H]([C@H](N)[C@@H]2CNCCO2)C1 259512465 573567539 /nfs/dbraw/zinc/56/75/39/573567539.db2.gz RSODAABCLJYYAS-GUBZILKMSA-N 1 3 199.298 -0.746 10 0 ABAEHO C[N@H+]1CC[C@H]([C@H](N)[C@@H]2CNCCO2)C1 259512465 573567545 /nfs/dbraw/zinc/56/75/45/573567545.db2.gz RSODAABCLJYYAS-GUBZILKMSA-N 1 3 199.298 -0.746 10 0 ABAEHO C[N@@H+]1CC[C@@H](C(=O)N2CC(N)C2)C1 83635261 573575511 /nfs/dbraw/zinc/57/55/11/573575511.db2.gz AGGMYVFWFNOUFG-SSDOTTSWSA-N 1 3 183.255 -0.892 10 0 ABAEHO C[N@H+]1CC[C@@H](C(=O)N2CC(N)C2)C1 83635261 573575517 /nfs/dbraw/zinc/57/55/17/573575517.db2.gz AGGMYVFWFNOUFG-SSDOTTSWSA-N 1 3 183.255 -0.892 10 0 ABAEHO N[C@]1(CO)CC[N@@H+]2CCC[C@@H]2C1 107405671 573575525 /nfs/dbraw/zinc/57/55/25/573575525.db2.gz WZJHFJXDVLKTOS-RKDXNWHRSA-N 1 3 170.256 -0.066 10 0 ABAEHO N[C@]1(CO)CC[N@H+]2CCC[C@@H]2C1 107405671 573575531 /nfs/dbraw/zinc/57/55/31/573575531.db2.gz WZJHFJXDVLKTOS-RKDXNWHRSA-N 1 3 170.256 -0.066 10 0 ABAEHO [NH3+]C[C@H](O)CNC1CCC1 258790448 573575065 /nfs/dbraw/zinc/57/50/65/573575065.db2.gz BVHDSFPJJLYKLE-ZETCQYMHSA-N 1 3 144.218 -0.552 10 0 ABAEHO NC[C@H](O)[C@@H]([NH3+])C1CCCC1 259514069 573575248 /nfs/dbraw/zinc/57/52/48/573575248.db2.gz RTQRAJJXYHNEPD-YUMQZZPRSA-N 1 3 158.245 -0.177 10 0 ABAEHO N[C@@H](C1CCCC1)[C@@H](O)C[NH3+] 259514069 573575254 /nfs/dbraw/zinc/57/52/54/573575254.db2.gz RTQRAJJXYHNEPD-YUMQZZPRSA-N 1 3 158.245 -0.177 10 0 ABAEHO NC[C@H](O)[C@H]([NH3+])C1CCCC1 259514064 573575277 /nfs/dbraw/zinc/57/52/77/573575277.db2.gz RTQRAJJXYHNEPD-JGVFFNPUSA-N 1 3 158.245 -0.177 10 0 ABAEHO N[C@H](C1CCCC1)[C@@H](O)C[NH3+] 259514064 573575283 /nfs/dbraw/zinc/57/52/83/573575283.db2.gz RTQRAJJXYHNEPD-JGVFFNPUSA-N 1 3 158.245 -0.177 10 0 ABAEHO NC[C@@H](O)[C@H]([NH3+])C1CCCC1 259514062 573575446 /nfs/dbraw/zinc/57/54/46/573575446.db2.gz RTQRAJJXYHNEPD-HTQZYQBOSA-N 1 3 158.245 -0.177 10 0 ABAEHO N[C@H](C1CCCC1)[C@H](O)C[NH3+] 259514062 573575451 /nfs/dbraw/zinc/57/54/51/573575451.db2.gz RTQRAJJXYHNEPD-HTQZYQBOSA-N 1 3 158.245 -0.177 10 0 ABAEHO COCCN(C)CCO[C@@H](C)C[NH3+] 393538900 573588876 /nfs/dbraw/zinc/58/88/76/573588876.db2.gz PDCNALBPXRDWTB-VIFPVBQESA-N 1 3 190.287 -0.072 10 0 ABAEHO CC(C)[C@@H]([C@H](O)C[NH3+])N(C)C 259518635 573589245 /nfs/dbraw/zinc/58/92/45/573589245.db2.gz MQDNXFQREQMLCC-SFYZADRCSA-N 1 3 160.261 -0.108 10 0 ABAEHO CN(C)C(=O)C[C@H](N)[C@H]1CC[N@H+](C)C1 259135345 573592948 /nfs/dbraw/zinc/59/29/48/573592948.db2.gz SSYHBYWUULXVJB-IUCAKERBSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN(C)C(=O)C[C@H](N)[C@H]1CC[N@@H+](C)C1 259135345 573592953 /nfs/dbraw/zinc/59/29/53/573592953.db2.gz SSYHBYWUULXVJB-IUCAKERBSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN(C)C(=O)C[C@@H](N)[C@H]1CC[N@H+](C)C1 259135342 573593368 /nfs/dbraw/zinc/59/33/68/573593368.db2.gz SSYHBYWUULXVJB-DTWKUNHWSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN(C)C(=O)C[C@@H](N)[C@H]1CC[N@@H+](C)C1 259135342 573593374 /nfs/dbraw/zinc/59/33/74/573593374.db2.gz SSYHBYWUULXVJB-DTWKUNHWSA-N 1 3 199.298 -0.256 10 0 ABAEHO CC(C)[C@@H]([C@@H](O)C[NH3+])N(C)C 259518638 573593387 /nfs/dbraw/zinc/59/33/87/573593387.db2.gz MQDNXFQREQMLCC-YUMQZZPRSA-N 1 3 160.261 -0.108 10 0 ABAEHO C[C@@]1([C@@H](O)CN)CCC[NH2+]1 259126362 573611084 /nfs/dbraw/zinc/61/10/84/573611084.db2.gz FYAPCAKUHFASSO-BQBZGAKWSA-N 1 3 144.218 -0.552 10 0 ABAEHO C[N@H+](CCC(C)(C)O)C[C@@H](O)CN 308406415 573613588 /nfs/dbraw/zinc/61/35/88/573613588.db2.gz MHRFHVYXYSBYCM-QMMMGPOBSA-N 1 3 190.287 -0.601 10 0 ABAEHO C[N@@H+](CCC(C)(C)O)C[C@@H](O)CN 308406415 573613593 /nfs/dbraw/zinc/61/35/93/573613593.db2.gz MHRFHVYXYSBYCM-QMMMGPOBSA-N 1 3 190.287 -0.601 10 0 ABAEHO CCNCC(=O)NCC[C@@H](C)[NH3+] 308406133 573612942 /nfs/dbraw/zinc/61/29/42/573612942.db2.gz LZMXAPOPLZWMJY-SSDOTTSWSA-N 1 3 173.260 -0.551 10 0 ABAEHO [NH3+]CCCN1C[C@@H]2[C@@H](CO)[C@@H]2C1 258069939 573612962 /nfs/dbraw/zinc/61/29/62/573612962.db2.gz SMZULISUODMRQH-BRPSZJMVSA-N 1 3 170.256 -0.495 10 0 ABAEHO CN(C)CCc1noc(C2C[NH2+]C2)n1 130600518 573613061 /nfs/dbraw/zinc/61/30/61/573613061.db2.gz ZDMUKSNRSSLEIM-UHFFFAOYSA-N 1 3 196.254 -0.140 10 0 ABAEHO CC(C)[C@H](N)C(=O)NCC1C[NH2+]C1 308642036 573613996 /nfs/dbraw/zinc/61/39/96/573613996.db2.gz FHBPZIWDWAYQRI-QMMMGPOBSA-N 1 3 185.271 -0.695 10 0 ABAEHO CCC[N@@H+]1CC[C@@](O)(CN)C1 107456071 573614015 /nfs/dbraw/zinc/61/40/15/573614015.db2.gz AKAKUGQQVDBNQX-MRVPVSSYSA-N 1 3 158.245 -0.208 10 0 ABAEHO CCC[N@H+]1CC[C@@](O)(CN)C1 107456071 573614020 /nfs/dbraw/zinc/61/40/20/573614020.db2.gz AKAKUGQQVDBNQX-MRVPVSSYSA-N 1 3 158.245 -0.208 10 0 ABAEHO CCCN1CC[C@@](O)(C[NH3+])C1 107456071 573614024 /nfs/dbraw/zinc/61/40/24/573614024.db2.gz AKAKUGQQVDBNQX-MRVPVSSYSA-N 1 3 158.245 -0.208 10 0 ABAEHO CC[N@@H+]1CC[C@](O)(CN)C1 107455046 573616442 /nfs/dbraw/zinc/61/64/42/573616442.db2.gz AESYOCZNERCLAC-ZETCQYMHSA-N 1 3 144.218 -0.598 10 0 ABAEHO CC[N@H+]1CC[C@](O)(CN)C1 107455046 573616445 /nfs/dbraw/zinc/61/64/45/573616445.db2.gz AESYOCZNERCLAC-ZETCQYMHSA-N 1 3 144.218 -0.598 10 0 ABAEHO CCN1CC[C@](O)(C[NH3+])C1 107455046 573616461 /nfs/dbraw/zinc/61/64/61/573616461.db2.gz AESYOCZNERCLAC-ZETCQYMHSA-N 1 3 144.218 -0.598 10 0 ABAEHO C[C@@H](N)[C@@H]1CN(C)CC[NH2+]1 259530783 573615841 /nfs/dbraw/zinc/61/58/41/573615841.db2.gz STWUTAANBKLONS-RQJHMYQMSA-N 1 3 143.234 -0.763 10 0 ABAEHO CN1C[C@H](C[NH3+])[C@H]2COC[C@@H]21 107455673 573615928 /nfs/dbraw/zinc/61/59/28/573615928.db2.gz UZWXLVYEGHSYLH-RNJXMRFFSA-N 1 3 156.229 -0.478 10 0 ABAEHO CC[N@@H+]1CC[C@](N)(CCO)C1 107456050 573616620 /nfs/dbraw/zinc/61/66/20/573616620.db2.gz QTQATYRIXWROGH-QMMMGPOBSA-N 1 3 158.245 -0.208 10 0 ABAEHO CC[N@H+]1CC[C@](N)(CCO)C1 107456050 573616624 /nfs/dbraw/zinc/61/66/24/573616624.db2.gz QTQATYRIXWROGH-QMMMGPOBSA-N 1 3 158.245 -0.208 10 0 ABAEHO [NH3+][C@H]1CCCN(CCO)CC1 107456073 573616643 /nfs/dbraw/zinc/61/66/43/573616643.db2.gz IEDWHYWIQASXLK-QMMMGPOBSA-N 1 3 158.245 -0.208 10 0 ABAEHO C[C@H](N)[C@H]1CN(C)CC[NH2+]1 259530776 573616703 /nfs/dbraw/zinc/61/67/03/573616703.db2.gz STWUTAANBKLONS-NKWVEPMBSA-N 1 3 143.234 -0.763 10 0 ABAEHO CN(C)C[C@@H]1C[NH2+]C[C@@H](CO)C1 107458264 573621576 /nfs/dbraw/zinc/62/15/76/573621576.db2.gz UBZUDSMKWUJHIT-IUCAKERBSA-N 1 3 172.272 -0.234 10 0 ABAEHO C[NH+](C)C[C@@H]1CNC[C@@H](CO)C1 107458264 573621582 /nfs/dbraw/zinc/62/15/82/573621582.db2.gz UBZUDSMKWUJHIT-IUCAKERBSA-N 1 3 172.272 -0.234 10 0 ABAEHO CCC[C@@H](C[NH3+])NCCO 83758211 573621929 /nfs/dbraw/zinc/62/19/29/573621929.db2.gz KGAHWLBVCQYLCP-ZETCQYMHSA-N 1 3 146.234 -0.304 10 0 ABAEHO CC[C@@](C)(C[NH3+])NCCO 83758317 573622088 /nfs/dbraw/zinc/62/20/88/573622088.db2.gz YFSLSVYVWIRCPI-ZETCQYMHSA-N 1 3 146.234 -0.304 10 0 ABAEHO C[C@@H]([NH3+])C[C@@H]1CN(C)CCN1 259530846 573622197 /nfs/dbraw/zinc/62/21/97/573622197.db2.gz SUGHLZQVMRJRHX-HTQZYQBOSA-N 1 3 157.261 -0.373 10 0 ABAEHO CC(C)(C[NH3+])NCCCO 83775480 573625394 /nfs/dbraw/zinc/62/53/94/573625394.db2.gz VBLLLPKTHVIIAJ-UHFFFAOYSA-N 1 3 146.234 -0.304 10 0 ABAEHO CC[C@@H](C[NH3+])NCCO 83758252 573625541 /nfs/dbraw/zinc/62/55/41/573625541.db2.gz XDMQJHJBGCNMTJ-LURJTMIESA-N 1 3 132.207 -0.694 10 0 ABAEHO C[C@@H](CN)[NH2+]CCN(C)C 83763233 573625603 /nfs/dbraw/zinc/62/56/03/573625603.db2.gz UFSFOUJMNNLMEC-ZETCQYMHSA-N 1 3 145.250 -0.515 10 0 ABAEHO C[C@@H](C[NH3+])NCCN(C)C 83763233 573625610 /nfs/dbraw/zinc/62/56/10/573625610.db2.gz UFSFOUJMNNLMEC-ZETCQYMHSA-N 1 3 145.250 -0.515 10 0 ABAEHO COCCCC[N@H+](C)C[C@@H](O)CN 308408217 573625785 /nfs/dbraw/zinc/62/57/85/573625785.db2.gz NBVNEAXOLWWDKP-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO COCCCC[N@@H+](C)C[C@@H](O)CN 308408217 573625791 /nfs/dbraw/zinc/62/57/91/573625791.db2.gz NBVNEAXOLWWDKP-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO COCCCCN(C)C[C@@H](O)C[NH3+] 308408217 573625795 /nfs/dbraw/zinc/62/57/95/573625795.db2.gz NBVNEAXOLWWDKP-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO COCCCC[N@H+](C)C[C@H](O)CN 308408216 573625807 /nfs/dbraw/zinc/62/58/07/573625807.db2.gz NBVNEAXOLWWDKP-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO COCCCC[N@@H+](C)C[C@H](O)CN 308408216 573625812 /nfs/dbraw/zinc/62/58/12/573625812.db2.gz NBVNEAXOLWWDKP-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO COCCCCN(C)C[C@H](O)C[NH3+] 308408216 573625819 /nfs/dbraw/zinc/62/58/19/573625819.db2.gz NBVNEAXOLWWDKP-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO [NH3+]C[C@H](NCCO)C1CC1 83758404 573625932 /nfs/dbraw/zinc/62/59/32/573625932.db2.gz JVOREAUJKCHTSI-ZETCQYMHSA-N 1 3 144.218 -0.694 10 0 ABAEHO CC[C@@](C)(N)C(=O)NCC[NH3+] 86804738 573627603 /nfs/dbraw/zinc/62/76/03/573627603.db2.gz QBKDDVWPRBSXOG-SSDOTTSWSA-N 1 3 159.233 -0.811 10 0 ABAEHO CC[C@](C)(N)C(=O)NCC[NH3+] 86804736 573627622 /nfs/dbraw/zinc/62/76/22/573627622.db2.gz QBKDDVWPRBSXOG-ZETCQYMHSA-N 1 3 159.233 -0.811 10 0 ABAEHO CC[C@@](C)([NH3+])C(=O)N1CCCNCC1 86802350 573628181 /nfs/dbraw/zinc/62/81/81/573628181.db2.gz NMFKIDFUJOYRMD-SNVBAGLBSA-N 1 3 199.298 -0.064 10 0 ABAEHO CC[N@@H+]1CC[C@](CN)(CC(N)=O)C1 215298830 573631598 /nfs/dbraw/zinc/63/15/98/573631598.db2.gz JQIPXFYAGUECSD-SECBINFHSA-N 1 3 185.271 -0.468 10 0 ABAEHO CC[N@H+]1CC[C@](CN)(CC(N)=O)C1 215298830 573631603 /nfs/dbraw/zinc/63/16/03/573631603.db2.gz JQIPXFYAGUECSD-SECBINFHSA-N 1 3 185.271 -0.468 10 0 ABAEHO CCN1CC[C@](C[NH3+])(CC(N)=O)C1 215298830 573631608 /nfs/dbraw/zinc/63/16/08/573631608.db2.gz JQIPXFYAGUECSD-SECBINFHSA-N 1 3 185.271 -0.468 10 0 ABAEHO CC[C@H](C)[C@H](N)C(=O)N[C@H]1C[C@H]1[NH3+] 308650698 573634959 /nfs/dbraw/zinc/63/49/59/573634959.db2.gz KHLBTTFXCHYNIY-YWIQKCBGSA-N 1 3 185.271 -0.424 10 0 ABAEHO NC[C@]1(CC(N)=O)CC[N@@H+]2CCC[C@H]21 215295483 573635032 /nfs/dbraw/zinc/63/50/32/573635032.db2.gz XSOPTKWHJJRKJI-WCBMZHEXSA-N 1 3 197.282 -0.325 10 0 ABAEHO NC[C@]1(CC(N)=O)CC[N@H+]2CCC[C@H]21 215295483 573635040 /nfs/dbraw/zinc/63/50/40/573635040.db2.gz XSOPTKWHJJRKJI-WCBMZHEXSA-N 1 3 197.282 -0.325 10 0 ABAEHO NC(=O)C[C@@]1(C[NH3+])CCN(C2CC2)C1 215299471 573635878 /nfs/dbraw/zinc/63/58/78/573635878.db2.gz SSGLYVBKTNIJLM-SNVBAGLBSA-N 1 3 197.282 -0.325 10 0 ABAEHO NC[C@]1(CC(N)=O)CC[N@@H+](C2CC2)C1 215299471 573635885 /nfs/dbraw/zinc/63/58/85/573635885.db2.gz SSGLYVBKTNIJLM-SNVBAGLBSA-N 1 3 197.282 -0.325 10 0 ABAEHO NC[C@]1(CC(N)=O)CC[N@H+](C2CC2)C1 215299471 573635891 /nfs/dbraw/zinc/63/58/91/573635891.db2.gz SSGLYVBKTNIJLM-SNVBAGLBSA-N 1 3 197.282 -0.325 10 0 ABAEHO CC[C@H](C)[C@H](N)C(=O)N[C@H]1C[C@@H]1[NH3+] 308650697 573636155 /nfs/dbraw/zinc/63/61/55/573636155.db2.gz KHLBTTFXCHYNIY-XAMCCFCMSA-N 1 3 185.271 -0.424 10 0 ABAEHO NC[C@@]1(CC(N)=O)CC[N@@H+]2CCC[C@H]21 215295396 573636180 /nfs/dbraw/zinc/63/61/80/573636180.db2.gz XSOPTKWHJJRKJI-WPRPVWTQSA-N 1 3 197.282 -0.325 10 0 ABAEHO NC[C@@]1(CC(N)=O)CC[N@H+]2CCC[C@H]21 215295396 573636190 /nfs/dbraw/zinc/63/61/90/573636190.db2.gz XSOPTKWHJJRKJI-WPRPVWTQSA-N 1 3 197.282 -0.325 10 0 ABAEHO CC(C)[NH+]1CCC([C@H](N)C(N)=O)CC1 215297773 573636198 /nfs/dbraw/zinc/63/61/98/573636198.db2.gz CZWJUJLIFYLVBZ-VIFPVBQESA-N 1 3 199.298 -0.081 10 0 ABAEHO NC(=O)[C@H](N)C1CC[NH+](C2CC2)CC1 215295276 573636430 /nfs/dbraw/zinc/63/64/30/573636430.db2.gz DAWLKLIWPVBHIL-SECBINFHSA-N 1 3 197.282 -0.327 10 0 ABAEHO CCN1CCC[C@@](C[NH3+])(CC(N)=O)C1 215299625 573637938 /nfs/dbraw/zinc/63/79/38/573637938.db2.gz TVVCOBURHIONBN-JTQLQIEISA-N 1 3 199.298 -0.077 10 0 ABAEHO CC[N@@H+]1CCC[C@@](CN)(CC(N)=O)C1 215299625 573637945 /nfs/dbraw/zinc/63/79/45/573637945.db2.gz TVVCOBURHIONBN-JTQLQIEISA-N 1 3 199.298 -0.077 10 0 ABAEHO CC[N@H+]1CCC[C@@](CN)(CC(N)=O)C1 215299625 573637951 /nfs/dbraw/zinc/63/79/51/573637951.db2.gz TVVCOBURHIONBN-JTQLQIEISA-N 1 3 199.298 -0.077 10 0 ABAEHO C[C@H](CNCC(=N)NO)C[NH+](C)C 393545961 573637275 /nfs/dbraw/zinc/63/72/75/573637275.db2.gz FWTUJNGHTNTFCR-SSDOTTSWSA-N 1 3 188.275 -0.270 10 0 ABAEHO CNC(=O)CN(C)C[C@H]1CC[C@H]([NH3+])C1 308651618 573637556 /nfs/dbraw/zinc/63/75/56/573637556.db2.gz KNTYKCABQZIGBP-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CC(C)(N)C[NH2+]CCn1ccnn1 393544813 573640143 /nfs/dbraw/zinc/64/01/43/573640143.db2.gz FWADFSMRWPKITK-UHFFFAOYSA-N 1 3 183.259 -0.395 10 0 ABAEHO CC(C)(C)[C@@H]([NH3+])[C@H](O)CN 259537148 573640197 /nfs/dbraw/zinc/64/01/97/573640197.db2.gz TXBHAVNAIZWBIS-RITPCOANSA-N 1 3 146.234 -0.321 10 0 ABAEHO CC(C)(C)[C@@H](N)[C@H](O)C[NH3+] 259537148 573640203 /nfs/dbraw/zinc/64/02/03/573640203.db2.gz TXBHAVNAIZWBIS-RITPCOANSA-N 1 3 146.234 -0.321 10 0 ABAEHO CC(C)C[C@@H](N)C(=O)NC1C[NH2+]C1 308650890 573640267 /nfs/dbraw/zinc/64/02/67/573640267.db2.gz KIUZVKGQTLYOCJ-MRVPVSSYSA-N 1 3 185.271 -0.552 10 0 ABAEHO C1C[NH2+][C@H]2C[C@@H]2CN1 257845378 573640345 /nfs/dbraw/zinc/64/03/45/573640345.db2.gz PSZIBBSQGYDZPC-RITPCOANSA-N 1 3 112.176 -0.432 10 0 ABAEHO C1C[NH2+][C@@H]2C[C@@H]2CN1 257845376 573640413 /nfs/dbraw/zinc/64/04/13/573640413.db2.gz PSZIBBSQGYDZPC-PHDIDXHHSA-N 1 3 112.176 -0.432 10 0 ABAEHO CC(C)[N@@H+]1CC[C@@](CN)(CC(N)=O)C1 215299736 573640478 /nfs/dbraw/zinc/64/04/78/573640478.db2.gz GCYXOAOJRMIUDV-JTQLQIEISA-N 1 3 199.298 -0.079 10 0 ABAEHO CC(C)[N@H+]1CC[C@@](CN)(CC(N)=O)C1 215299736 573640482 /nfs/dbraw/zinc/64/04/82/573640482.db2.gz GCYXOAOJRMIUDV-JTQLQIEISA-N 1 3 199.298 -0.079 10 0 ABAEHO CC(C)N1CC[C@@](C[NH3+])(CC(N)=O)C1 215299736 573640487 /nfs/dbraw/zinc/64/04/87/573640487.db2.gz GCYXOAOJRMIUDV-JTQLQIEISA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H](CNCC(=N)NO)C[NH+](C)C 393545963 573640645 /nfs/dbraw/zinc/64/06/45/573640645.db2.gz FWTUJNGHTNTFCR-ZETCQYMHSA-N 1 3 188.275 -0.270 10 0 ABAEHO CC(C)(C)[C@@H]([NH3+])[C@@H](O)CN 259537149 573643612 /nfs/dbraw/zinc/64/36/12/573643612.db2.gz TXBHAVNAIZWBIS-WDSKDSINSA-N 1 3 146.234 -0.321 10 0 ABAEHO CC(C)(C)[C@@H](N)[C@@H](O)C[NH3+] 259537149 573643618 /nfs/dbraw/zinc/64/36/18/573643618.db2.gz TXBHAVNAIZWBIS-WDSKDSINSA-N 1 3 146.234 -0.321 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@H](CN)C12COC2 107781399 573643146 /nfs/dbraw/zinc/64/31/46/573643146.db2.gz MZUOMFLCWJBRFZ-SFYZADRCSA-N 1 3 170.256 -0.183 10 0 ABAEHO C[C@@H](N)C(=O)NCC[C@@H]1CC[N@H+](C)C1 258830472 573643223 /nfs/dbraw/zinc/64/32/23/573643223.db2.gz PMQNONCRZVYPMY-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@@H](N)C(=O)NCC[C@@H]1CC[N@@H+](C)C1 258830472 573643229 /nfs/dbraw/zinc/64/32/29/573643229.db2.gz PMQNONCRZVYPMY-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN(C)CCN[C@@H]1CCC[NH2+]C1 43323592 573647371 /nfs/dbraw/zinc/64/73/71/573647371.db2.gz BLFYQRZPBKAAAB-SECBINFHSA-N 1 3 171.288 -0.110 10 0 ABAEHO C[C@@H](CCC[NH3+])N1CCNC(=O)CC1 308653886 573647447 /nfs/dbraw/zinc/64/74/47/573647447.db2.gz MFHJHWGAPXXMFS-VIFPVBQESA-N 1 3 199.298 -0.064 10 0 ABAEHO C[C@H](N)C(=O)NCC[C@H]1CC[N@H+](C)C1 258830470 573647721 /nfs/dbraw/zinc/64/77/21/573647721.db2.gz PMQNONCRZVYPMY-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@H](N)C(=O)NCC[C@H]1CC[N@@H+](C)C1 258830470 573647727 /nfs/dbraw/zinc/64/77/27/573647727.db2.gz PMQNONCRZVYPMY-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@@H](N)[C@@]1(O)CC[NH2+]C1 257840627 573648710 /nfs/dbraw/zinc/64/87/10/573648710.db2.gz NTWVWGVXZCLDOB-PHDIDXHHSA-N 1 3 130.191 -0.942 10 0 ABAEHO C[C@H](N)[C@]1(O)CC[NH2+]C1 257840629 573651841 /nfs/dbraw/zinc/65/18/41/573651841.db2.gz NTWVWGVXZCLDOB-WDSKDSINSA-N 1 3 130.191 -0.942 10 0 ABAEHO C[C@@H](N)[C@]1(O)CC[NH2+]C1 257840628 573652162 /nfs/dbraw/zinc/65/21/62/573652162.db2.gz NTWVWGVXZCLDOB-RITPCOANSA-N 1 3 130.191 -0.942 10 0 ABAEHO CCC[C@H]([NH3+])CNC(=O)[C@@H](N)CC 308655798 573653127 /nfs/dbraw/zinc/65/31/27/573653127.db2.gz OBTDEKPVXOKMPI-YUMQZZPRSA-N 1 3 187.287 -0.033 10 0 ABAEHO [NH3+]C[C@H]1NCC2CC1C2 257841146 573655091 /nfs/dbraw/zinc/65/50/91/573655091.db2.gz OBPYIWQJBVDAAI-KPGICGJXSA-N 1 3 126.203 -0.057 10 0 ABAEHO [NH3+]C[C@@H]1NCC2CC1C2 257841145 573655220 /nfs/dbraw/zinc/65/52/20/573655220.db2.gz OBPYIWQJBVDAAI-AHXFUIDQSA-N 1 3 126.203 -0.057 10 0 ABAEHO C[C@@H]1CN([C@@H]2CCN(C)C2)CC[NH2+]1 83813986 573658740 /nfs/dbraw/zinc/65/87/40/573658740.db2.gz HIXXUZMBXDLSHX-NXEZZACHSA-N 1 3 183.299 -0.016 10 0 ABAEHO C[C@@H](CN(C)C)N1C[C@@H](C[NH3+])CC1=O 130707886 573659032 /nfs/dbraw/zinc/65/90/32/573659032.db2.gz IVKWXJRWXQKKPH-DTWKUNHWSA-N 1 3 199.298 -0.256 10 0 ABAEHO N[C@@H](C[NH3+])CNC[C@H]1CCCO1 258850421 573659231 /nfs/dbraw/zinc/65/92/31/573659231.db2.gz BIXQBJJVYKPLOF-JGVFFNPUSA-N 1 3 173.260 -0.959 10 0 ABAEHO CN1CCC[C@H](NCC2C[NH2+]C2)C1 258847593 573659377 /nfs/dbraw/zinc/65/93/77/573659377.db2.gz HMSNLSGMXNFXHZ-JTQLQIEISA-N 1 3 183.299 -0.110 10 0 ABAEHO N[C@H](C[NH3+])CNC[C@H]1CCCO1 258850402 573659610 /nfs/dbraw/zinc/65/96/10/573659610.db2.gz BIXQBJJVYKPLOF-HTQZYQBOSA-N 1 3 173.260 -0.959 10 0 ABAEHO C[C@@H](NC1CC(CO)C1)C1C[NH2+]C1 686248560 573662656 /nfs/dbraw/zinc/66/26/56/573662656.db2.gz NJXDHQWLOQTGPR-ZNFPMYQNSA-N 1 3 184.283 -0.045 10 0 ABAEHO C[C@@H]([NH2+]C1CC(CO)C1)C1CNC1 686248560 573662661 /nfs/dbraw/zinc/66/26/61/573662661.db2.gz NJXDHQWLOQTGPR-ZNFPMYQNSA-N 1 3 184.283 -0.045 10 0 ABAEHO C[C@H](CN(C)C)N1C[C@@H](C[NH3+])CC1=O 130708094 573662864 /nfs/dbraw/zinc/66/28/64/573662864.db2.gz IVKWXJRWXQKKPH-RKDXNWHRSA-N 1 3 199.298 -0.256 10 0 ABAEHO C[C@H]1CN([C@@H]2CCN(C)C2)CC[NH2+]1 83813987 573662944 /nfs/dbraw/zinc/66/29/44/573662944.db2.gz HIXXUZMBXDLSHX-VHSXEESVSA-N 1 3 183.299 -0.016 10 0 ABAEHO C[NH2+]C[C@@H](O)CCN(C)CCOC 393546583 573663077 /nfs/dbraw/zinc/66/30/77/573663077.db2.gz LMUKQRPHBIXXMK-VIFPVBQESA-N 1 3 190.287 -0.465 10 0 ABAEHO CN1CC[C@H](NCN2CC[NH2+]CC2)C1 258863018 573663436 /nfs/dbraw/zinc/66/34/36/573663436.db2.gz 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130715774 573668210 /nfs/dbraw/zinc/66/82/10/573668210.db2.gz HDZIFKWUHYRUTR-DTWKUNHWSA-N 1 3 199.298 -0.243 10 0 ABAEHO CCC[C@H](N)C(=O)N[C@H]1C[C@@H]1[NH3+] 308416362 573668397 /nfs/dbraw/zinc/66/83/97/573668397.db2.gz QZOVIIOVDZHTKD-ACZMJKKPSA-N 1 3 171.244 -0.670 10 0 ABAEHO CNC(=O)CCN1CC[C@H]([NH3+])[C@@H](C)C1 86886414 573675978 /nfs/dbraw/zinc/67/59/78/573675978.db2.gz RYINPNYAMQNMAT-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CC[NH2+][C@@H](C)CNC(=O)[C@H](N)CC 308674760 573690708 /nfs/dbraw/zinc/69/07/08/573690708.db2.gz VWSHWRSQUQHCII-JGVFFNPUSA-N 1 3 187.287 -0.162 10 0 ABAEHO CN(C)[C@H](CO)[C@@H]1CC[N@H+](C)C1 259165537 573690713 /nfs/dbraw/zinc/69/07/13/573690713.db2.gz WAJNGBGTZGGCBE-RKDXNWHRSA-N 1 3 172.272 -0.139 10 0 ABAEHO CN(C)[C@H](CO)[C@@H]1CC[N@@H+](C)C1 259165537 573690715 /nfs/dbraw/zinc/69/07/15/573690715.db2.gz WAJNGBGTZGGCBE-RKDXNWHRSA-N 1 3 172.272 -0.139 10 0 ABAEHO CN1CC[C@H](N2CC[C@@H]3C[NH2+]C[C@H]32)C1 686249834 573690730 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/nfs/dbraw/zinc/72/12/62/573721262.db2.gz LKDWAFSYUJAJIF-BQBZGAKWSA-N 1 3 144.218 -0.742 10 0 ABAEHO C[C@@H]1CN(C)C[C@H](C[NH3+])[C@@H]1O 108284390 573723488 /nfs/dbraw/zinc/72/34/88/573723488.db2.gz HIWMYAXGVHHRIK-GJMOJQLCSA-N 1 3 158.245 -0.496 10 0 ABAEHO C[NH2+]C[C@H](CN)[C@@H]1CCOC1 258105395 573723490 /nfs/dbraw/zinc/72/34/90/573723490.db2.gz KMOORBAXYKJETF-SFYZADRCSA-N 1 3 158.245 -0.183 10 0 ABAEHO C[C@@H]1C[N@H+](C)C[C@H](CN)[C@@H]1O 108284390 573723491 /nfs/dbraw/zinc/72/34/91/573723491.db2.gz HIWMYAXGVHHRIK-GJMOJQLCSA-N 1 3 158.245 -0.496 10 0 ABAEHO C[C@@H]1C[N@@H+](C)C[C@H](CN)[C@@H]1O 108284390 573723495 /nfs/dbraw/zinc/72/34/95/573723495.db2.gz HIWMYAXGVHHRIK-GJMOJQLCSA-N 1 3 158.245 -0.496 10 0 ABAEHO CN1CC([C@@H](F)C[NH3+])C1 257858326 573723567 /nfs/dbraw/zinc/72/35/67/573723567.db2.gz USTZLQXDRDZWQI-LURJTMIESA-N 1 3 132.182 -0.155 10 0 ABAEHO CN1CC([C@H](F)C[NH3+])C1 257858327 573723787 /nfs/dbraw/zinc/72/37/87/573723787.db2.gz USTZLQXDRDZWQI-ZCFIWIBFSA-N 1 3 132.182 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1 3 185.271 -0.469 10 0 ABAEHO C[C@H]1C[C@H](CN)C[N@H+]1CCC(N)=O 126888681 573736043 /nfs/dbraw/zinc/73/60/43/573736043.db2.gz YDBGDAUGQNQRFY-JGVFFNPUSA-N 1 3 185.271 -0.469 10 0 ABAEHO [NH3+]CCN1CC[C@H](N2CCC2)C1 108288471 573736204 /nfs/dbraw/zinc/73/62/04/573736204.db2.gz KEOMALROBBMKHO-VIFPVBQESA-N 1 3 169.272 -0.275 10 0 ABAEHO [NH3+]CCN1CC[C@@H](N2CCC2)C1 108288468 573736293 /nfs/dbraw/zinc/73/62/93/573736293.db2.gz KEOMALROBBMKHO-SECBINFHSA-N 1 3 169.272 -0.275 10 0 ABAEHO CN1CC2CN(C)CC(C1)C2[NH3+] 108288497 573736513 /nfs/dbraw/zinc/73/65/13/573736513.db2.gz VCBVEYRNKHVFKJ-UHFFFAOYSA-N 1 3 169.272 -0.563 10 0 ABAEHO CN(C)NCCC[NH2+]CCCN 238337748 573742956 /nfs/dbraw/zinc/74/29/56/573742956.db2.gz HLCLEQVLISWEEZ-UHFFFAOYSA-N 1 3 174.292 -0.619 10 0 ABAEHO CN(C)NCCCNCCC[NH3+] 238337748 573742960 /nfs/dbraw/zinc/74/29/60/573742960.db2.gz HLCLEQVLISWEEZ-UHFFFAOYSA-N 1 3 174.292 -0.619 10 0 ABAEHO N[C@H](C[NH3+])CNC1CCC1 259174552 573743108 /nfs/dbraw/zinc/74/31/08/573743108.db2.gz VZVZFQYRHKYJKH-ZCFIWIBFSA-N 1 3 143.234 -0.586 10 0 ABAEHO CC(=O)NCC[NH2+][C@@H]1CCNC[C@H]1C 308700234 573747475 /nfs/dbraw/zinc/74/74/75/573747475.db2.gz UTSUJGGRFRRDBO-PSASIEDQSA-N 1 3 199.298 -0.290 10 0 ABAEHO C[C@H]1C[C@@H](N)C[N@H+](CCC(N)=O)C1 87042314 573750126 /nfs/dbraw/zinc/75/01/26/573750126.db2.gz UBNMKSBPFKVQNX-JGVFFNPUSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@H]1C[C@@H](N)C[N@@H+](CCC(N)=O)C1 87042314 573750133 /nfs/dbraw/zinc/75/01/33/573750133.db2.gz UBNMKSBPFKVQNX-JGVFFNPUSA-N 1 3 185.271 -0.469 10 0 ABAEHO CN(C)CCC[NH2+][C@H]1CC(=O)N(C)C1 308703406 573750134 /nfs/dbraw/zinc/75/01/34/573750134.db2.gz VTAJIKSLGDIVKX-VIFPVBQESA-N 1 3 199.298 -0.242 10 0 ABAEHO CNC(=O)CC[N@@H+]1C[C@@H](CN)C[C@@H]1C 126977044 573759938 /nfs/dbraw/zinc/75/99/38/573759938.db2.gz WJAAKCNUKVBBAB-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)CC[N@H+]1C[C@@H](CN)C[C@@H]1C 126977044 573759944 /nfs/dbraw/zinc/75/99/44/573759944.db2.gz WJAAKCNUKVBBAB-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@@H]([NH3+])CC(=O)N(C)[C@@H]1CCN(C)C1 258910825 573760022 /nfs/dbraw/zinc/76/00/22/573760022.db2.gz XDZBTMHGYXCTOZ-RKDXNWHRSA-N 1 3 199.298 -0.114 10 0 ABAEHO CN1CC[C@@H](NCC2C[NH2+]C2)C1 258911556 573760241 /nfs/dbraw/zinc/76/02/41/573760241.db2.gz NKJCSYZQJICZIO-SECBINFHSA-N 1 3 169.272 -0.501 10 0 ABAEHO CNC(=O)CC[N@@H+]1C[C@H](CN)C[C@H]1C 126977293 573760552 /nfs/dbraw/zinc/76/05/52/573760552.db2.gz WJAAKCNUKVBBAB-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)CC[N@H+]1C[C@H](CN)C[C@H]1C 126977293 573760557 /nfs/dbraw/zinc/76/05/57/573760557.db2.gz WJAAKCNUKVBBAB-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CC[C@@H]([NH3+])CC(=O)NCCN(C)C 127092891 573767268 /nfs/dbraw/zinc/76/72/68/573767268.db2.gz FOHMWKIKWNNDDJ-MRVPVSSYSA-N 1 3 187.287 -0.208 10 0 ABAEHO C1CO[C@H](C[C@H]2CC[NH2+]C2)N1 257870427 573767861 /nfs/dbraw/zinc/76/78/61/573767861.db2.gz AQHHSUQPWVEAQL-HTQZYQBOSA-N 1 3 156.229 -0.068 10 0 ABAEHO C1CO[C@@H](C[C@@H]2CC[NH2+]C2)N1 257870431 573770651 /nfs/dbraw/zinc/77/06/51/573770651.db2.gz AQHHSUQPWVEAQL-YUMQZZPRSA-N 1 3 156.229 -0.068 10 0 ABAEHO Cn1c(CN)ccc1CC[NH3+] 108366539 573772486 /nfs/dbraw/zinc/77/24/86/573772486.db2.gz PKFUIJOIVDXXNE-UHFFFAOYSA-N 1 3 153.229 -0.015 10 0 ABAEHO NCc1ccc(CC[NH3+])[nH]1 108366139 573772744 /nfs/dbraw/zinc/77/27/44/573772744.db2.gz OLWPRWSIGFBBPG-UHFFFAOYSA-N 1 3 139.202 -0.025 10 0 ABAEHO C[C@H](C[NH3+])OC1CNC1 108366066 573773125 /nfs/dbraw/zinc/77/31/25/573773125.db2.gz VIYKPALIRIYDNB-RXMQYKEDSA-N 1 3 130.191 -0.678 10 0 ABAEHO [NH3+]CCCOC1CNC1 108366051 573773237 /nfs/dbraw/zinc/77/32/37/573773237.db2.gz YIJSKZAEJSAMCW-UHFFFAOYSA-N 1 3 130.191 -0.676 10 0 ABAEHO C[C@@H]([NH3+])COC1CNC1 108366057 573774425 /nfs/dbraw/zinc/77/44/25/573774425.db2.gz OHJKHNGCKWESAS-RXMQYKEDSA-N 1 3 130.191 -0.678 10 0 ABAEHO CC(C)[C@@H]([NH3+])[C@H](O)CN 259186735 573783828 /nfs/dbraw/zinc/78/38/28/573783828.db2.gz CYIASEOXMJPRMD-PHDIDXHHSA-N 1 3 132.207 -0.711 10 0 ABAEHO CC(C)[C@@H](N)[C@H](O)C[NH3+] 259186735 573783830 /nfs/dbraw/zinc/78/38/30/573783830.db2.gz CYIASEOXMJPRMD-PHDIDXHHSA-N 1 3 132.207 -0.711 10 0 ABAEHO CN(CC(=O)NCC[NH3+])C1CCC1 127195067 573786339 /nfs/dbraw/zinc/78/63/39/573786339.db2.gz WIERCKKJAWEYCR-UHFFFAOYSA-N 1 3 185.271 -0.454 10 0 ABAEHO NCC(=CNCC1CC1)C[NH3+] 100243328 573786408 /nfs/dbraw/zinc/78/64/08/573786408.db2.gz GFGOYAWEVXFVSL-UHFFFAOYSA-N 1 3 155.245 -0.213 10 0 ABAEHO CC[C@H]([NH3+])CC(=O)N1CCCNCC1 127212314 573792262 /nfs/dbraw/zinc/79/22/62/573792262.db2.gz VGHQMPLLACXAHX-VIFPVBQESA-N 1 3 199.298 -0.064 10 0 ABAEHO NC[C@@H]1CCC[C@@H]1[NH2+]CCO 84218585 573799321 /nfs/dbraw/zinc/79/93/21/573799321.db2.gz HZVRDQHRFGXLQY-YUMQZZPRSA-N 1 3 158.245 -0.304 10 0 ABAEHO [NH3+]C[C@@H]1CCC[C@@H]1NCCO 84218585 573799328 /nfs/dbraw/zinc/79/93/28/573799328.db2.gz HZVRDQHRFGXLQY-YUMQZZPRSA-N 1 3 158.245 -0.304 10 0 ABAEHO NC[C@H]1CCC[C@@H]1[NH2+]CCO 84218582 573799415 /nfs/dbraw/zinc/79/94/15/573799415.db2.gz HZVRDQHRFGXLQY-SFYZADRCSA-N 1 3 158.245 -0.304 10 0 ABAEHO [NH3+]C[C@H]1CCC[C@@H]1NCCO 84218582 573799420 /nfs/dbraw/zinc/79/94/20/573799420.db2.gz HZVRDQHRFGXLQY-SFYZADRCSA-N 1 3 158.245 -0.304 10 0 ABAEHO CC(C)CN(C)C[C@H](N)C[NH3+] 259192975 573801030 /nfs/dbraw/zinc/80/10/30/573801030.db2.gz WORNUIWHUFBXDD-MRVPVSSYSA-N 1 3 159.277 -0.140 10 0 ABAEHO CNC(=O)[C@H](N)C1CC[NH+](C)CC1 258957502 573806060 /nfs/dbraw/zinc/80/60/60/573806060.db2.gz BSMWPTQGWSHWOT-MRVPVSSYSA-N 1 3 185.271 -0.599 10 0 ABAEHO CNC(=O)[C@@H](N)C1CC[NH+](C)CC1 258957504 573806513 /nfs/dbraw/zinc/80/65/13/573806513.db2.gz BSMWPTQGWSHWOT-QMMMGPOBSA-N 1 3 185.271 -0.599 10 0 ABAEHO CN(C)[C@@]1(C[NH3+])CCCNC1 258433758 573812275 /nfs/dbraw/zinc/81/22/75/573812275.db2.gz DDRKDZSWWUAAJM-MRVPVSSYSA-N 1 3 157.261 -0.371 10 0 ABAEHO C[C@H](CC[NH3+])N1CCC(C(N)=O)CC1 41042510 573812325 /nfs/dbraw/zinc/81/23/25/573812325.db2.gz DUNFHJMXQPZSJH-MRVPVSSYSA-N 1 3 199.298 -0.079 10 0 ABAEHO NC(=O)CCCCN1CC[C@H](C[NH3+])C1 308446709 573821065 /nfs/dbraw/zinc/82/10/65/573821065.db2.gz AWBUSCGDJSCTJL-SECBINFHSA-N 1 3 199.298 -0.077 10 0 ABAEHO NC[C@@H]1CN(C2CC2)CC[NH2+]1 259202709 573822440 /nfs/dbraw/zinc/82/24/40/573822440.db2.gz IZOMFSVANPBDFO-SSDOTTSWSA-N 1 3 155.245 -0.619 10 0 ABAEHO CCN[C@H]1CC[NH2+]CC[C@H]1C(N)=O 215425027 573822479 /nfs/dbraw/zinc/82/24/79/573822479.db2.gz CCRJVJGVNKKXFQ-SFYZADRCSA-N 1 3 185.271 -0.551 10 0 ABAEHO CC[NH2+][C@H]1CCNCC[C@H]1C(N)=O 215425027 573822485 /nfs/dbraw/zinc/82/24/85/573822485.db2.gz CCRJVJGVNKKXFQ-SFYZADRCSA-N 1 3 185.271 -0.551 10 0 ABAEHO CN(C)C(=O)[C@@H](N)C[C@@H]1CC[N@H+](C)C1 259203502 573822788 /nfs/dbraw/zinc/82/27/88/573822788.db2.gz ZCIZCBBFNMBJJK-IUCAKERBSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN(C)C(=O)[C@@H](N)C[C@@H]1CC[N@@H+](C)C1 259203502 573822793 /nfs/dbraw/zinc/82/27/93/573822793.db2.gz ZCIZCBBFNMBJJK-IUCAKERBSA-N 1 3 199.298 -0.256 10 0 ABAEHO CCN[C@H]1CC[NH2+]CC[C@@H]1C(N)=O 215424944 573822912 /nfs/dbraw/zinc/82/29/12/573822912.db2.gz CCRJVJGVNKKXFQ-YUMQZZPRSA-N 1 3 185.271 -0.551 10 0 ABAEHO CC[NH2+][C@H]1CCNCC[C@@H]1C(N)=O 215424944 573822918 /nfs/dbraw/zinc/82/29/18/573822918.db2.gz CCRJVJGVNKKXFQ-YUMQZZPRSA-N 1 3 185.271 -0.551 10 0 ABAEHO CN(C)C(=O)[C@H](N)C[C@@H]1CC[N@H+](C)C1 259203500 573822960 /nfs/dbraw/zinc/82/29/60/573822960.db2.gz ZCIZCBBFNMBJJK-DTWKUNHWSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN(C)C(=O)[C@H](N)C[C@@H]1CC[N@@H+](C)C1 259203500 573822967 /nfs/dbraw/zinc/82/29/67/573822967.db2.gz ZCIZCBBFNMBJJK-DTWKUNHWSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN(C)[C@@H]1CC[NH2+]CC[C@@H]1C(N)=O 215424598 573822993 /nfs/dbraw/zinc/82/29/93/573822993.db2.gz RLCPLEBBKSLGKN-JGVFFNPUSA-N 1 3 185.271 -0.599 10 0 ABAEHO C[NH+](C)[C@@H]1CCNCC[C@@H]1C(N)=O 215424598 573822997 /nfs/dbraw/zinc/82/29/97/573822997.db2.gz RLCPLEBBKSLGKN-JGVFFNPUSA-N 1 3 185.271 -0.599 10 0 ABAEHO CCN[C@@H]1CC[NH2+]CC[C@@H]1C(N)=O 215424897 573824445 /nfs/dbraw/zinc/82/44/45/573824445.db2.gz CCRJVJGVNKKXFQ-JGVFFNPUSA-N 1 3 185.271 -0.551 10 0 ABAEHO CC[NH2+][C@@H]1CCNCC[C@@H]1C(N)=O 215424897 573824448 /nfs/dbraw/zinc/82/44/48/573824448.db2.gz CCRJVJGVNKKXFQ-JGVFFNPUSA-N 1 3 185.271 -0.551 10 0 ABAEHO CN(C)[C@H]1CC[NH2+]CC[C@H]1C(N)=O 215424724 573824976 /nfs/dbraw/zinc/82/49/76/573824976.db2.gz RLCPLEBBKSLGKN-SFYZADRCSA-N 1 3 185.271 -0.599 10 0 ABAEHO C[NH+](C)[C@H]1CCNCC[C@H]1C(N)=O 215424724 573824979 /nfs/dbraw/zinc/82/49/79/573824979.db2.gz RLCPLEBBKSLGKN-SFYZADRCSA-N 1 3 185.271 -0.599 10 0 ABAEHO [NH3+][C@@H]1CC[C@@](O)(CN[C@@H]2CCCN2)C1 257884796 573825359 /nfs/dbraw/zinc/82/53/59/573825359.db2.gz SLXSXUDHRSHZEW-BBBLOLIVSA-N 1 3 199.298 -0.472 10 0 ABAEHO CC(C)CNC1=[NH+]CN=C(N)N1 238129736 573825568 /nfs/dbraw/zinc/82/55/68/573825568.db2.gz WGVODRFENSVKTK-UHFFFAOYSA-N 1 3 169.232 -0.537 10 0 ABAEHO C[N@H+](CCCF)C[C@@](C)(O)CN 716805948 573827568 /nfs/dbraw/zinc/82/75/68/573827568.db2.gz NXEGPWCNLWUEFY-QMMMGPOBSA-N 1 3 178.251 -0.013 10 0 ABAEHO C[N@@H+](CCCF)C[C@@](C)(O)CN 716805948 573827574 /nfs/dbraw/zinc/82/75/74/573827574.db2.gz NXEGPWCNLWUEFY-QMMMGPOBSA-N 1 3 178.251 -0.013 10 0 ABAEHO [NH3+][C@@H]1CC[C@](O)(CN[C@@H]2CCCN2)C1 257884800 573827681 /nfs/dbraw/zinc/82/76/81/573827681.db2.gz SLXSXUDHRSHZEW-OPRDCNLKSA-N 1 3 199.298 -0.472 10 0 ABAEHO CCN[C@@H]1CC[NH2+]CC[C@H]1C(N)=O 215424985 573827096 /nfs/dbraw/zinc/82/70/96/573827096.db2.gz CCRJVJGVNKKXFQ-HTQZYQBOSA-N 1 3 185.271 -0.551 10 0 ABAEHO CC[NH2+][C@@H]1CCNCC[C@H]1C(N)=O 215424985 573827103 /nfs/dbraw/zinc/82/71/03/573827103.db2.gz CCRJVJGVNKKXFQ-HTQZYQBOSA-N 1 3 185.271 -0.551 10 0 ABAEHO [NH3+][C@@H]1CC[C@@](O)(CN[C@H]2CCCN2)C1 257884803 573827401 /nfs/dbraw/zinc/82/74/01/573827401.db2.gz SLXSXUDHRSHZEW-UTLUCORTSA-N 1 3 199.298 -0.472 10 0 ABAEHO CN(CCCF)C[C@@](C)(O)C[NH3+] 716805948 573827562 /nfs/dbraw/zinc/82/75/62/573827562.db2.gz NXEGPWCNLWUEFY-QMMMGPOBSA-N 1 3 178.251 -0.013 10 0 ABAEHO CN[C@H]1CC[NH2+]CC[C@@H]1C(N)=O 215422194 573830108 /nfs/dbraw/zinc/83/01/08/573830108.db2.gz FTESHSUQXOCREB-BQBZGAKWSA-N 1 3 171.244 -0.941 10 0 ABAEHO C[NH2+][C@H]1CCNCC[C@@H]1C(N)=O 215422194 573830111 /nfs/dbraw/zinc/83/01/11/573830111.db2.gz FTESHSUQXOCREB-BQBZGAKWSA-N 1 3 171.244 -0.941 10 0 ABAEHO CN1CC[C@H]([C@H]([NH3+])[C@H]2COCCN2)C1 259207005 573835149 /nfs/dbraw/zinc/83/51/49/573835149.db2.gz DRIGAIYJFNSILM-AEJSXWLSSA-N 1 3 199.298 -0.746 10 0 ABAEHO C[N@@H+]1CC[C@H]([C@H](N)[C@H]2COCCN2)C1 259207005 573835154 /nfs/dbraw/zinc/83/51/54/573835154.db2.gz DRIGAIYJFNSILM-AEJSXWLSSA-N 1 3 199.298 -0.746 10 0 ABAEHO C[N@H+]1CC[C@H]([C@H](N)[C@H]2COCCN2)C1 259207005 573835162 /nfs/dbraw/zinc/83/51/62/573835162.db2.gz DRIGAIYJFNSILM-AEJSXWLSSA-N 1 3 199.298 -0.746 10 0 ABAEHO Nc1cc[nH+]cc1CC1(O)CNC1 84351315 573845945 /nfs/dbraw/zinc/84/59/45/573845945.db2.gz FTOSJWJZVXRXEF-UHFFFAOYSA-N 1 3 179.223 -0.459 10 0 ABAEHO CC[C@@](C)(C[NH3+])NCCn1cncn1 308453111 573848937 /nfs/dbraw/zinc/84/89/37/573848937.db2.gz CZIVIDLCSLXXKM-VIFPVBQESA-N 1 3 197.286 -0.005 10 0 ABAEHO C[NH2+]CCC(=O)N[C@H]1CCN(C)C1 43606249 573858335 /nfs/dbraw/zinc/85/83/35/573858335.db2.gz NIWAPWHBBRWTDE-QMMMGPOBSA-N 1 3 185.271 -0.584 10 0 ABAEHO C[C@H](C[N@@H+]1CC[C@@](C)(CN)C1)C(N)=O 308458450 573861174 /nfs/dbraw/zinc/86/11/74/573861174.db2.gz DTRJPRMBBUPWMD-SCZZXKLOSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@H](C[N@H+]1CC[C@@](C)(CN)C1)C(N)=O 308458450 573861185 /nfs/dbraw/zinc/86/11/85/573861185.db2.gz DTRJPRMBBUPWMD-SCZZXKLOSA-N 1 3 199.298 -0.222 10 0 ABAEHO CCn1c(N)cnc1N1CC[NH2+]CC1 258163845 573864828 /nfs/dbraw/zinc/86/48/28/573864828.db2.gz LYDGWXFFVSJCSE-UHFFFAOYSA-N 1 3 195.270 -0.105 10 0 ABAEHO C[C@H]1CCCN(CC(=O)NCC[NH3+])C1 40605513 573871161 /nfs/dbraw/zinc/87/11/61/573871161.db2.gz PNVPOFUMUMGCQT-VIFPVBQESA-N 1 3 199.298 -0.207 10 0 ABAEHO C[C@@H]1CCCN(CC(=O)NCC[NH3+])C1 40605512 573871370 /nfs/dbraw/zinc/87/13/70/573871370.db2.gz PNVPOFUMUMGCQT-SECBINFHSA-N 1 3 199.298 -0.207 10 0 ABAEHO CC[C@H]1CCCN1CC(=O)NCC[NH3+] 40605668 573871493 /nfs/dbraw/zinc/87/14/93/573871493.db2.gz IWEGUUTUYCZCHD-VIFPVBQESA-N 1 3 199.298 -0.064 10 0 ABAEHO CC[C@@H](C)N(C)CC(=O)NCC[NH3+] 40605576 573871738 /nfs/dbraw/zinc/87/17/38/573871738.db2.gz SSZGYHGEIBDVAR-MRVPVSSYSA-N 1 3 187.287 -0.208 10 0 ABAEHO C[C@@H]1CCCN1CC(=O)NCC[NH3+] 40605665 573871774 /nfs/dbraw/zinc/87/17/74/573871774.db2.gz QZLVJNJONWWPIF-MRVPVSSYSA-N 1 3 185.271 -0.454 10 0 ABAEHO CN1CCC(OC(=O)C2C[NH2+]C2)CC1 84407512 573872509 /nfs/dbraw/zinc/87/25/09/573872509.db2.gz HIJCPKLIXKSNSM-UHFFFAOYSA-N 1 3 198.266 -0.157 10 0 ABAEHO CC[C@@H]([NH3+])CC(=O)N[C@H]1CCN(C)C1 127387502 573872215 /nfs/dbraw/zinc/87/22/15/573872215.db2.gz WBQMBRNRQFMRSB-BDAKNGLRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CN1CC[C@@H](NC(=O)C2C[NH2+]C2)C1 84411171 573874350 /nfs/dbraw/zinc/87/43/50/573874350.db2.gz YNQPTDRAINFXHQ-MRVPVSSYSA-N 1 3 183.255 -0.974 10 0 ABAEHO C[C@H](C1CC1)N(C)CC(=O)NCC[NH3+] 40605604 573874553 /nfs/dbraw/zinc/87/45/53/573874553.db2.gz DEBRPRRKGLOXIX-MRVPVSSYSA-N 1 3 199.298 -0.208 10 0 ABAEHO CC[C@H]([NH3+])CC(=O)N[C@@H]1CCN(C)C1 127386843 573875040 /nfs/dbraw/zinc/87/50/40/573875040.db2.gz WBQMBRNRQFMRSB-DTWKUNHWSA-N 1 3 199.298 -0.066 10 0 ABAEHO CC[C@@H]([NH3+])CC(=O)N[C@@H]1CCN(C)C1 127387076 573875216 /nfs/dbraw/zinc/87/52/16/573875216.db2.gz WBQMBRNRQFMRSB-RKDXNWHRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CN(CC(=O)NCC[NH3+])CC1CC1 40605669 573875325 /nfs/dbraw/zinc/87/53/25/573875325.db2.gz GKERZHDHWPUUKA-UHFFFAOYSA-N 1 3 185.271 -0.597 10 0 ABAEHO CN1CC[C@H](NC(=O)C2C[NH2+]C2)C1 84411169 573875333 /nfs/dbraw/zinc/87/53/33/573875333.db2.gz YNQPTDRAINFXHQ-QMMMGPOBSA-N 1 3 183.255 -0.974 10 0 ABAEHO CC[C@@H]1CCCN1CC(=O)NCC[NH3+] 40605667 573875588 /nfs/dbraw/zinc/87/55/88/573875588.db2.gz IWEGUUTUYCZCHD-SECBINFHSA-N 1 3 199.298 -0.064 10 0 ABAEHO CN(C)CCNC1C[NH2+]C1 84415729 573877280 /nfs/dbraw/zinc/87/72/80/573877280.db2.gz VUDQVZUIXJOZPS-UHFFFAOYSA-N 1 3 143.234 -0.891 10 0 ABAEHO C[NH2+]CCCNCCO 80170067 573877561 /nfs/dbraw/zinc/87/75/61/573877561.db2.gz RQJGGOVMCYFLKI-UHFFFAOYSA-N 1 3 132.207 -0.822 10 0 ABAEHO C1C[C@H]2[C@H](NC3CNC3)CC[N@@H+]2C1 84418226 573877942 /nfs/dbraw/zinc/87/79/42/573877942.db2.gz MEQVHTFEXSDCDP-ZJUUUORDSA-N 1 3 181.283 -0.216 10 0 ABAEHO C1C[C@H]2[C@H](NC3CNC3)CC[N@H+]2C1 84418226 573877949 /nfs/dbraw/zinc/87/79/49/573877949.db2.gz MEQVHTFEXSDCDP-ZJUUUORDSA-N 1 3 181.283 -0.216 10 0 ABAEHO C1C[C@H]2[C@H](NC3C[NH2+]C3)CCN2C1 84418226 573877952 /nfs/dbraw/zinc/87/79/52/573877952.db2.gz MEQVHTFEXSDCDP-ZJUUUORDSA-N 1 3 181.283 -0.216 10 0 ABAEHO C1C[C@@H]2[C@@H](NC3CNC3)CC[N@@H+]2C1 84418228 573879674 /nfs/dbraw/zinc/87/96/74/573879674.db2.gz MEQVHTFEXSDCDP-VHSXEESVSA-N 1 3 181.283 -0.216 10 0 ABAEHO C1C[C@@H]2[C@@H](NC3CNC3)CC[N@H+]2C1 84418228 573879681 /nfs/dbraw/zinc/87/96/81/573879681.db2.gz MEQVHTFEXSDCDP-VHSXEESVSA-N 1 3 181.283 -0.216 10 0 ABAEHO C1C[C@@H]2[C@@H](NC3C[NH2+]C3)CCN2C1 84418228 573879682 /nfs/dbraw/zinc/87/96/82/573879682.db2.gz MEQVHTFEXSDCDP-VHSXEESVSA-N 1 3 181.283 -0.216 10 0 ABAEHO C[C@H](CC[NH3+])C(=O)NCCN(C)C 76581285 573879691 /nfs/dbraw/zinc/87/96/91/573879691.db2.gz PQCHRDSEBLQHKY-MRVPVSSYSA-N 1 3 187.287 -0.351 10 0 ABAEHO C[N@@H+]1CCCO[C@@H](CN)C1 76576659 573879723 /nfs/dbraw/zinc/87/97/23/573879723.db2.gz RURCNXBNTWJPTE-ZETCQYMHSA-N 1 3 144.218 -0.334 10 0 ABAEHO C[N@H+]1CCCO[C@@H](CN)C1 76576659 573879725 /nfs/dbraw/zinc/87/97/25/573879725.db2.gz RURCNXBNTWJPTE-ZETCQYMHSA-N 1 3 144.218 -0.334 10 0 ABAEHO C[C@H]([NH3+])C[C@H]1CN(C)CCN1C 125364629 573880483 /nfs/dbraw/zinc/88/04/83/573880483.db2.gz WDWWLBUFPWFIGT-IUCAKERBSA-N 1 3 171.288 -0.031 10 0 ABAEHO [NH3+]C[C@@H](O)c1nnc([C@H]2CCCN2)o1 238552917 573880517 /nfs/dbraw/zinc/88/05/17/573880517.db2.gz YIAJJIQQZSNDTF-PHDIDXHHSA-N 1 3 198.226 -0.514 10 0 ABAEHO [NH3+]C[C@@H](O)c1nnc([C@@H]2CCCN2)o1 238552893 573880540 /nfs/dbraw/zinc/88/05/40/573880540.db2.gz YIAJJIQQZSNDTF-NTSWFWBYSA-N 1 3 198.226 -0.514 10 0 ABAEHO C[C@H](CNC1C[NH2+]C1)N(C)C 84418508 573880752 /nfs/dbraw/zinc/88/07/52/573880752.db2.gz QYAHBOFDTOKGHQ-SSDOTTSWSA-N 1 3 157.261 -0.502 10 0 ABAEHO C[N@@H+]1CCC[C@H]1[C@@H](O)CN 76576706 573883325 /nfs/dbraw/zinc/88/33/25/573883325.db2.gz OQLAZHBKQWGUQM-BQBZGAKWSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@H+]1CCC[C@H]1[C@@H](O)CN 76576706 573883327 /nfs/dbraw/zinc/88/33/27/573883327.db2.gz OQLAZHBKQWGUQM-BQBZGAKWSA-N 1 3 144.218 -0.600 10 0 ABAEHO CN1CCC[C@H]1[C@@H](O)C[NH3+] 76576706 573883331 /nfs/dbraw/zinc/88/33/31/573883331.db2.gz OQLAZHBKQWGUQM-BQBZGAKWSA-N 1 3 144.218 -0.600 10 0 ABAEHO CN(C)[C@@H]1CCCN(CC(N)=[NH2+])C1 84419951 573885426 /nfs/dbraw/zinc/88/54/26/573885426.db2.gz VROPNRGZMKMGOM-MRVPVSSYSA-N 1 3 184.287 -0.052 10 0 ABAEHO CC(C)(O)CNCC1C[NH2+]C1 238180082 573885824 /nfs/dbraw/zinc/88/58/24/573885824.db2.gz UPGSVIXFRMDSAP-UHFFFAOYSA-N 1 3 158.245 -0.434 10 0 ABAEHO CC(C)(O)C[NH2+]CC1CNC1 238180082 573885833 /nfs/dbraw/zinc/88/58/33/573885833.db2.gz UPGSVIXFRMDSAP-UHFFFAOYSA-N 1 3 158.245 -0.434 10 0 ABAEHO CO[C@@H]1CCC[N@H+](C[C@H](O)CN)C1 299902267 573890030 /nfs/dbraw/zinc/89/00/30/573890030.db2.gz CKRVZYNGFBGZOR-RKDXNWHRSA-N 1 3 188.271 -0.583 10 0 ABAEHO CO[C@@H]1CCC[N@@H+](C[C@H](O)CN)C1 299902267 573890036 /nfs/dbraw/zinc/89/00/36/573890036.db2.gz CKRVZYNGFBGZOR-RKDXNWHRSA-N 1 3 188.271 -0.583 10 0 ABAEHO N[C@@H]1CCC=C[C@H]1[NH3+] 144993359 573889813 /nfs/dbraw/zinc/88/98/13/573889813.db2.gz JKOVPYIQCZTDND-PHDIDXHHSA-N 1 3 112.176 -0.009 10 0 ABAEHO Cn1nc(CN)c2c1CC[N@H+](C)C2 257902738 573900685 /nfs/dbraw/zinc/90/06/85/573900685.db2.gz PENWRSDFVFMBBX-UHFFFAOYSA-N 1 3 180.255 -0.133 10 0 ABAEHO Cn1nc(CN)c2c1CC[N@@H+](C)C2 257902738 573900689 /nfs/dbraw/zinc/90/06/89/573900689.db2.gz PENWRSDFVFMBBX-UHFFFAOYSA-N 1 3 180.255 -0.133 10 0 ABAEHO CC(C)N1CCN(CC(N)=[NH2+])CC1 102447610 573900781 /nfs/dbraw/zinc/90/07/81/573900781.db2.gz GWVWYZRIWOSHGH-UHFFFAOYSA-N 1 3 184.287 -0.052 10 0 ABAEHO CC1(C)O[C@H](N)[C@H](CC[NH3+])O1 238189380 573902180 /nfs/dbraw/zinc/90/21/80/573902180.db2.gz XUBSFAGHLUIETP-WDSKDSINSA-N 1 3 160.217 -0.229 10 0 ABAEHO N[C@@H]1C[C@@H]2C[NH2+]C[C@H]21 80719999 573904775 /nfs/dbraw/zinc/90/47/75/573904775.db2.gz OQKBLBZCSUDXFC-HSUXUTPPSA-N 1 3 112.176 -0.447 10 0 ABAEHO C[C@H](CC[NH3+])N(CCO)CCO 40695077 573904796 /nfs/dbraw/zinc/90/47/96/573904796.db2.gz YPJYCEQEMHRDSS-MRVPVSSYSA-N 1 3 176.260 -0.990 10 0 ABAEHO O[C@]1(CNC2CCC2)CC[NH2+]C1 258451758 573908537 /nfs/dbraw/zinc/90/85/37/573908537.db2.gz GCCKQIRXRDDLLG-SECBINFHSA-N 1 3 170.256 -0.147 10 0 ABAEHO C[C@@H]1CC[N@H+](C)C[C@@H](CN)N1C 251657524 573908719 /nfs/dbraw/zinc/90/87/19/573908719.db2.gz KMAJWAONQBFSLL-RKDXNWHRSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H]1CC[N@@H+](C)C[C@@H](CN)N1C 251657524 573908724 /nfs/dbraw/zinc/90/87/24/573908724.db2.gz KMAJWAONQBFSLL-RKDXNWHRSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H]1CCN(C)C[C@@H](C[NH3+])N1C 251657524 573908729 /nfs/dbraw/zinc/90/87/29/573908729.db2.gz KMAJWAONQBFSLL-RKDXNWHRSA-N 1 3 171.288 -0.031 10 0 ABAEHO Cn1nc(CN)c2c1CC[NH2+]C2 258454934 573911361 /nfs/dbraw/zinc/91/13/61/573911361.db2.gz GKPRDDMQGWCFEL-UHFFFAOYSA-N 1 3 166.228 -0.476 10 0 ABAEHO CN1CCC[C@H](C[NH2+]CC(N)=O)C1 44537279 573912992 /nfs/dbraw/zinc/91/29/92/573912992.db2.gz BZMMFXXFPCAXAS-MRVPVSSYSA-N 1 3 185.271 -0.597 10 0 ABAEHO CC1(C)O[C@@H](CC[NH3+])[C@H](N)O1 238182923 573913023 /nfs/dbraw/zinc/91/30/23/573913023.db2.gz XUBSFAGHLUIETP-NTSWFWBYSA-N 1 3 160.217 -0.229 10 0 ABAEHO CNC(=O)C[NH2+]C[C@H]1CCCN(C)C1 44537025 573913082 /nfs/dbraw/zinc/91/30/82/573913082.db2.gz KCQFLIXPAMYKNS-SECBINFHSA-N 1 3 199.298 -0.336 10 0 ABAEHO CNC(=O)C[NH2+]C[C@@H]1CCCN(C)C1 44537023 573916949 /nfs/dbraw/zinc/91/69/49/573916949.db2.gz KCQFLIXPAMYKNS-VIFPVBQESA-N 1 3 199.298 -0.336 10 0 ABAEHO COC(=O)[C@@H]1C[C@@H]2CC[NH2+]CCN2C1 215488736 573918488 /nfs/dbraw/zinc/91/84/88/573918488.db2.gz PBHJLXQHWIPHMI-BDAKNGLRSA-N 1 3 198.266 -0.157 10 0 ABAEHO CNC(=O)[C@@H](N)C[C@H]1CC[N@H+](C)C1 259008232 573918783 /nfs/dbraw/zinc/91/87/83/573918783.db2.gz HKQFJIPEOBZFHP-SFYZADRCSA-N 1 3 185.271 -0.599 10 0 ABAEHO CNC(=O)[C@@H](N)C[C@H]1CC[N@@H+](C)C1 259008232 573918790 /nfs/dbraw/zinc/91/87/90/573918790.db2.gz HKQFJIPEOBZFHP-SFYZADRCSA-N 1 3 185.271 -0.599 10 0 ABAEHO COC(=O)[C@H]1CN=C(CCC[NH3+])N1 257899273 573920242 /nfs/dbraw/zinc/92/02/42/573920242.db2.gz OOGFRSPSYIKCTE-ZCFIWIBFSA-N 1 3 185.227 -0.731 10 0 ABAEHO COC(=O)C1(C[NH3+])CCN(C)CC1 215471907 573920391 /nfs/dbraw/zinc/92/03/91/573920391.db2.gz KHWPRJNIGBJVEG-UHFFFAOYSA-N 1 3 186.255 -0.170 10 0 ABAEHO CNC(=O)[C@@H](N)C[C@@H]1CC[N@H+](C)C1 259008234 573920795 /nfs/dbraw/zinc/92/07/95/573920795.db2.gz HKQFJIPEOBZFHP-YUMQZZPRSA-N 1 3 185.271 -0.599 10 0 ABAEHO CNC(=O)[C@@H](N)C[C@@H]1CC[N@@H+](C)C1 259008234 573920801 /nfs/dbraw/zinc/92/08/01/573920801.db2.gz HKQFJIPEOBZFHP-YUMQZZPRSA-N 1 3 185.271 -0.599 10 0 ABAEHO COC(=O)C[C@@H]([NH3+])[C@H]1CCN(C)C1 215471671 573922520 /nfs/dbraw/zinc/92/25/20/573922520.db2.gz QJWHMXGSKNZMLI-JGVFFNPUSA-N 1 3 186.255 -0.172 10 0 ABAEHO COC(=O)C[C@@H](N)[C@H]1CC[N@H+](C)C1 215471671 573922523 /nfs/dbraw/zinc/92/25/23/573922523.db2.gz QJWHMXGSKNZMLI-JGVFFNPUSA-N 1 3 186.255 -0.172 10 0 ABAEHO COC(=O)C[C@@H](N)[C@H]1CC[N@@H+](C)C1 215471671 573922526 /nfs/dbraw/zinc/92/25/26/573922526.db2.gz QJWHMXGSKNZMLI-JGVFFNPUSA-N 1 3 186.255 -0.172 10 0 ABAEHO CCC[C@@](C)(N)c1c[n+](C)n[nH]1 642824132 573924014 /nfs/dbraw/zinc/92/40/14/573924014.db2.gz PGIVJJSQIBRQGD-MRVPVSSYSA-N 1 3 169.252 -0.277 10 0 ABAEHO CC[C@H](C[NH3+])C(=O)N[C@@H]1CCN(C)C1 44805331 573932250 /nfs/dbraw/zinc/93/22/50/573932250.db2.gz CQDXBPWEIANAEA-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO NCc1cc2c([nH]c1=O)CC[NH2+]C2 257904931 573932265 /nfs/dbraw/zinc/93/22/65/573932265.db2.gz PLZOPRZJDQCXNO-UHFFFAOYSA-N 1 3 179.223 -0.108 10 0 ABAEHO C[N@@H+]1CCC[C@H](CCNCC(N)=O)C1 259014877 573932451 /nfs/dbraw/zinc/93/24/51/573932451.db2.gz GMOFBUYXSQEEST-SECBINFHSA-N 1 3 199.298 -0.207 10 0 ABAEHO C[N@H+]1CCC[C@H](CCNCC(N)=O)C1 259014877 573932455 /nfs/dbraw/zinc/93/24/55/573932455.db2.gz GMOFBUYXSQEEST-SECBINFHSA-N 1 3 199.298 -0.207 10 0 ABAEHO C[N@@H+]1CCC[C@@H](CCNCC(N)=O)C1 259014879 573932495 /nfs/dbraw/zinc/93/24/95/573932495.db2.gz GMOFBUYXSQEEST-VIFPVBQESA-N 1 3 199.298 -0.207 10 0 ABAEHO C[N@H+]1CCC[C@@H](CCNCC(N)=O)C1 259014879 573932500 /nfs/dbraw/zinc/93/25/00/573932500.db2.gz GMOFBUYXSQEEST-VIFPVBQESA-N 1 3 199.298 -0.207 10 0 ABAEHO CC(C)[N@H+](C)C[C@H](N)CN 259016602 573933354 /nfs/dbraw/zinc/93/33/54/573933354.db2.gz NYETXHIBJVQLOI-SSDOTTSWSA-N 1 3 145.250 -0.387 10 0 ABAEHO CC(C)[N@@H+](C)C[C@H](N)CN 259016602 573933361 /nfs/dbraw/zinc/93/33/61/573933361.db2.gz NYETXHIBJVQLOI-SSDOTTSWSA-N 1 3 145.250 -0.387 10 0 ABAEHO CC(C)N(C)C[C@H](N)C[NH3+] 259016602 573933364 /nfs/dbraw/zinc/93/33/64/573933364.db2.gz NYETXHIBJVQLOI-SSDOTTSWSA-N 1 3 145.250 -0.387 10 0 ABAEHO C[C@@H]1C[N@H+](CCC(N)=O)C[C@]1(C)CN 308468078 573938452 /nfs/dbraw/zinc/93/84/52/573938452.db2.gz HSIYDIGDZZNWGH-SCZZXKLOSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@@H]1C[N@@H+](CCC(N)=O)C[C@]1(C)CN 308468078 573938454 /nfs/dbraw/zinc/93/84/54/573938454.db2.gz HSIYDIGDZZNWGH-SCZZXKLOSA-N 1 3 199.298 -0.222 10 0 ABAEHO [NH3+]CC1CN(C[C@@H]2CCOC2)C1 84988076 573938766 /nfs/dbraw/zinc/93/87/66/573938766.db2.gz ROKICLBBFYQNKF-QMMMGPOBSA-N 1 3 170.256 -0.087 10 0 ABAEHO [NH3+]CC1CN(C[C@H]2CCOC2)C1 84988078 573938857 /nfs/dbraw/zinc/93/88/57/573938857.db2.gz ROKICLBBFYQNKF-MRVPVSSYSA-N 1 3 170.256 -0.087 10 0 ABAEHO CN1CC[C@@H](N2C(=O)OC[C@@H]2C[NH3+])C1 258184511 573938926 /nfs/dbraw/zinc/93/89/26/573938926.db2.gz OZAWLRDNJHKSEE-SFYZADRCSA-N 1 3 199.254 -0.530 10 0 ABAEHO C[NH2+]CCCN1CCC[C@@H](C(N)=O)C1 42409199 573939039 /nfs/dbraw/zinc/93/90/39/573939039.db2.gz PDSSPKAQWOSKGQ-SECBINFHSA-N 1 3 199.298 -0.207 10 0 ABAEHO CNC(=O)CC[NH2+]C1CCNCC1 44990466 573940391 /nfs/dbraw/zinc/94/03/91/573940391.db2.gz INFXIFIHGNBUAY-UHFFFAOYSA-N 1 3 185.271 -0.536 10 0 ABAEHO CCN[C@H](C)[C@@H](O)C[NH3+] 84991707 573941995 /nfs/dbraw/zinc/94/19/95/573941995.db2.gz SJXMARPERNSYJM-RITPCOANSA-N 1 3 132.207 -0.696 10 0 ABAEHO C[NH2+][C@H](c1cc[nH]c1)[C@@H](O)CN 259246151 573942056 /nfs/dbraw/zinc/94/20/56/573942056.db2.gz HAKMJRGCUVLNCQ-JGVFFNPUSA-N 1 3 169.228 -0.405 10 0 ABAEHO [NH3+]C[C@@H](O)[C@@H]1CCCCN1 84991422 573942411 /nfs/dbraw/zinc/94/24/11/573942411.db2.gz HDEXYKZJFPOTSU-NKWVEPMBSA-N 1 3 144.218 -0.552 10 0 ABAEHO NC[C@H](O)[C@H]1CCC[NH2+]1 84991638 573942440 /nfs/dbraw/zinc/94/24/40/573942440.db2.gz HBQDNRCHOYCPCP-RITPCOANSA-N 1 3 130.191 -0.942 10 0 ABAEHO C[NH2+]CCCN1CCC[C@H](C(N)=O)C1 42409198 573942558 /nfs/dbraw/zinc/94/25/58/573942558.db2.gz PDSSPKAQWOSKGQ-VIFPVBQESA-N 1 3 199.298 -0.207 10 0 ABAEHO C[C@H](C[NH+]1CCCC1)NCCC(N)=O 42371687 573942994 /nfs/dbraw/zinc/94/29/94/573942994.db2.gz NDBHCWZRLVLTLQ-SECBINFHSA-N 1 3 199.298 -0.064 10 0 ABAEHO C[NH2+][C@@H](c1cc[nH]c1)[C@@H](O)CN 259246161 573943043 /nfs/dbraw/zinc/94/30/43/573943043.db2.gz HAKMJRGCUVLNCQ-YUMQZZPRSA-N 1 3 169.228 -0.405 10 0 ABAEHO NC[C@@H](O)[C@H]1CCC[NH2+]1 84991634 573943167 /nfs/dbraw/zinc/94/31/67/573943167.db2.gz HBQDNRCHOYCPCP-PHDIDXHHSA-N 1 3 130.191 -0.942 10 0 ABAEHO [NH3+]C[C@@H](O)CNCCc1cc[nH]c1 259247376 573943175 /nfs/dbraw/zinc/94/31/75/573943175.db2.gz YQPLPIIKKBVOBE-SECBINFHSA-N 1 3 183.255 -0.534 10 0 ABAEHO CCNC[C@H](O)[C@@H]1CCC[NH2+]1 84992692 573943191 /nfs/dbraw/zinc/94/31/91/573943191.db2.gz BKFYJAOYJQDJNN-YUMQZZPRSA-N 1 3 158.245 -0.291 10 0 ABAEHO [NH3+]C[C@@H](O)[C@H]1CCCCN1 84991424 573943252 /nfs/dbraw/zinc/94/32/52/573943252.db2.gz HDEXYKZJFPOTSU-RNFRBKRXSA-N 1 3 144.218 -0.552 10 0 ABAEHO CNC[C@H](O)[C@@H]1CCCC[NH2+]1 84991887 573943356 /nfs/dbraw/zinc/94/33/56/573943356.db2.gz BKNWRCHBBSCCNG-YUMQZZPRSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[NH2+]C[C@H](O)[C@@H]1CCCCN1 84991887 573943362 /nfs/dbraw/zinc/94/33/62/573943362.db2.gz BKNWRCHBBSCCNG-YUMQZZPRSA-N 1 3 158.245 -0.291 10 0 ABAEHO CCNC[C@H](O)[C@H]1CCC[NH2+]1 84992696 573943399 /nfs/dbraw/zinc/94/33/99/573943399.db2.gz BKFYJAOYJQDJNN-SFYZADRCSA-N 1 3 158.245 -0.291 10 0 ABAEHO NC[C@H](O)[C@@H]1CCC[NH2+]1 84991640 573943428 /nfs/dbraw/zinc/94/34/28/573943428.db2.gz HBQDNRCHOYCPCP-WDSKDSINSA-N 1 3 130.191 -0.942 10 0 ABAEHO CCNC[C@@H](O)[C@@H]1CCC[NH2+]1 84992695 573943484 /nfs/dbraw/zinc/94/34/84/573943484.db2.gz BKFYJAOYJQDJNN-JGVFFNPUSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[NH2+][C@H](c1cc[nH]c1)[C@H](O)CN 259246146 573945203 /nfs/dbraw/zinc/94/52/03/573945203.db2.gz HAKMJRGCUVLNCQ-HTQZYQBOSA-N 1 3 169.228 -0.405 10 0 ABAEHO [NH3+]C[C@H](O)CNCCc1cc[nH]c1 259247378 573944778 /nfs/dbraw/zinc/94/47/78/573944778.db2.gz YQPLPIIKKBVOBE-VIFPVBQESA-N 1 3 183.255 -0.534 10 0 ABAEHO C[NH2+][C@@H](c1cc[nH]c1)[C@H](O)CN 259246156 573944794 /nfs/dbraw/zinc/94/47/94/573944794.db2.gz HAKMJRGCUVLNCQ-SFYZADRCSA-N 1 3 169.228 -0.405 10 0 ABAEHO C[C@@H]1CCN[C@@H]([C@H](O)C[NH3+])C1 84991538 573945031 /nfs/dbraw/zinc/94/50/31/573945031.db2.gz NXZCNKSMYXGRON-BWZBUEFSSA-N 1 3 158.245 -0.306 10 0 ABAEHO CCNC[C@@H](O)[C@H]1CCC[NH2+]1 84992699 573945088 /nfs/dbraw/zinc/94/50/88/573945088.db2.gz BKFYJAOYJQDJNN-HTQZYQBOSA-N 1 3 158.245 -0.291 10 0 ABAEHO CC[NH2+][C@H](C)[C@@H](O)CNC 84992198 573945098 /nfs/dbraw/zinc/94/50/98/573945098.db2.gz BGBPCKGRDJLDSN-RQJHMYQMSA-N 1 3 146.234 -0.435 10 0 ABAEHO CCN[C@H](C)[C@@H](O)C[NH2+]C 84992198 573945105 /nfs/dbraw/zinc/94/51/05/573945105.db2.gz BGBPCKGRDJLDSN-RQJHMYQMSA-N 1 3 146.234 -0.435 10 0 ABAEHO NCC[NH2+][C@H]1CCN2CCC[C@H]12 123156727 573945869 /nfs/dbraw/zinc/94/58/69/573945869.db2.gz INPLQVNPQZPYDT-DTWKUNHWSA-N 1 3 169.272 -0.229 10 0 ABAEHO CN(C)C(=O)[C@@H](N)C1CC[NH+](C)CC1 259025532 573947152 /nfs/dbraw/zinc/94/71/52/573947152.db2.gz JEPSJYXOEYXBFR-VIFPVBQESA-N 1 3 199.298 -0.256 10 0 ABAEHO CC[N@H+](CCC(N)=O)C[C@H](C)CN 42442961 573951728 /nfs/dbraw/zinc/95/17/28/573951728.db2.gz ZMHSBGPOYCVBJW-MRVPVSSYSA-N 1 3 187.287 -0.222 10 0 ABAEHO CC[N@@H+](CCC(N)=O)C[C@H](C)CN 42442961 573951734 /nfs/dbraw/zinc/95/17/34/573951734.db2.gz ZMHSBGPOYCVBJW-MRVPVSSYSA-N 1 3 187.287 -0.222 10 0 ABAEHO CCN(CCC(N)=O)C[C@H](C)C[NH3+] 42442961 573951735 /nfs/dbraw/zinc/95/17/35/573951735.db2.gz ZMHSBGPOYCVBJW-MRVPVSSYSA-N 1 3 187.287 -0.222 10 0 ABAEHO CN[C@@]1(C[NH3+])CCCNC1 257909815 573950975 /nfs/dbraw/zinc/95/09/75/573950975.db2.gz AHYFKMJHRDRQSI-SSDOTTSWSA-N 1 3 143.234 -0.713 10 0 ABAEHO CNC(=O)[C@@H]1CCCN1CCCC[NH3+] 42391635 573951057 /nfs/dbraw/zinc/95/10/57/573951057.db2.gz DTYUJRYXUMHVAJ-VIFPVBQESA-N 1 3 199.298 -0.064 10 0 ABAEHO NCc1cccc(N2CC[NH2+]CC2)n1 81595676 573951509 /nfs/dbraw/zinc/95/15/09/573951509.db2.gz AHOQIAJRWGXYKY-UHFFFAOYSA-N 1 3 192.266 -0.050 10 0 ABAEHO CC(C)C(CN)(C[NH3+])CO 238208465 573953615 /nfs/dbraw/zinc/95/36/15/573953615.db2.gz XNMCLGANAONVQU-UHFFFAOYSA-N 1 3 146.234 -0.462 10 0 ABAEHO C1CC([NH2+]CC2CNC2)CCO1 259027096 573953720 /nfs/dbraw/zinc/95/37/20/573953720.db2.gz ZIRPEINPSIZPBR-UHFFFAOYSA-N 1 3 170.256 -0.026 10 0 ABAEHO C1CC(NCC2C[NH2+]C2)CCO1 259027096 573953724 /nfs/dbraw/zinc/95/37/24/573953724.db2.gz ZIRPEINPSIZPBR-UHFFFAOYSA-N 1 3 170.256 -0.026 10 0 ABAEHO C[C@@H]1CC[C@@H](C(N)=O)C[N@@H+]1CCCN 42428151 573953779 /nfs/dbraw/zinc/95/37/79/573953779.db2.gz IMJPKRQRPWDQDT-RKDXNWHRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H]1CC[C@@H](C(N)=O)C[N@H+]1CCCN 42428151 573953783 /nfs/dbraw/zinc/95/37/83/573953783.db2.gz IMJPKRQRPWDQDT-RKDXNWHRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H]1CC[C@@H](C(N)=O)CN1CCC[NH3+] 42428151 573953787 /nfs/dbraw/zinc/95/37/87/573953787.db2.gz IMJPKRQRPWDQDT-RKDXNWHRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H]1CC[C@H](C(N)=O)C[N@@H+]1CCCN 42428149 573953803 /nfs/dbraw/zinc/95/38/03/573953803.db2.gz IMJPKRQRPWDQDT-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H]1CC[C@H](C(N)=O)C[N@H+]1CCCN 42428149 573953807 /nfs/dbraw/zinc/95/38/07/573953807.db2.gz IMJPKRQRPWDQDT-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H]1CC[C@H](C(N)=O)CN1CCC[NH3+] 42428149 573953811 /nfs/dbraw/zinc/95/38/11/573953811.db2.gz IMJPKRQRPWDQDT-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H]([NH2+]C[C@H]1CNC(=O)C1)C1CNC1 686251486 573954655 /nfs/dbraw/zinc/95/46/55/573954655.db2.gz LPVOJTMTHBXLEX-YUMQZZPRSA-N 1 3 197.282 -0.680 10 0 ABAEHO CC[N@H+](CCC(N)=O)C[C@@H](C)CN 42442959 573955055 /nfs/dbraw/zinc/95/50/55/573955055.db2.gz ZMHSBGPOYCVBJW-QMMMGPOBSA-N 1 3 187.287 -0.222 10 0 ABAEHO CC[N@@H+](CCC(N)=O)C[C@@H](C)CN 42442959 573955060 /nfs/dbraw/zinc/95/50/60/573955060.db2.gz ZMHSBGPOYCVBJW-QMMMGPOBSA-N 1 3 187.287 -0.222 10 0 ABAEHO CCN(CCC(N)=O)C[C@@H](C)C[NH3+] 42442959 573955062 /nfs/dbraw/zinc/95/50/62/573955062.db2.gz ZMHSBGPOYCVBJW-QMMMGPOBSA-N 1 3 187.287 -0.222 10 0 ABAEHO COC[C@@H](O)CN(C)[C@H](C)CC[NH3+] 42499520 573958927 /nfs/dbraw/zinc/95/89/27/573958927.db2.gz GCLNOQNBPAZYCQ-BDAKNGLRSA-N 1 3 190.287 -0.337 10 0 ABAEHO COC(=O)CC[C@H]1CNCC[C@@H]1[NH3+] 257912828 573959206 /nfs/dbraw/zinc/95/92/06/573959206.db2.gz QMLLEZPDLXQDFM-YUMQZZPRSA-N 1 3 186.255 -0.124 10 0 ABAEHO COC(=O)CC[C@H]1C[NH2+]CC[C@@H]1N 257912828 573959209 /nfs/dbraw/zinc/95/92/09/573959209.db2.gz QMLLEZPDLXQDFM-YUMQZZPRSA-N 1 3 186.255 -0.124 10 0 ABAEHO COC[C@@H](O)CN(C)C[C@@H](C)C[NH3+] 42499300 573959403 /nfs/dbraw/zinc/95/94/03/573959403.db2.gz RKZGLUUFRMWZOM-IUCAKERBSA-N 1 3 190.287 -0.480 10 0 ABAEHO C[C@@H]([NH3+])CCSC[C@H](N)C(N)=O 127788828 573962378 /nfs/dbraw/zinc/96/23/78/573962378.db2.gz IEHVPQFPJZRWNY-RITPCOANSA-N 1 3 191.300 -0.731 10 0 ABAEHO CC(C)([NH3+])CSC[C@H](N)C(N)=O 127792314 573962477 /nfs/dbraw/zinc/96/24/77/573962477.db2.gz RQHVPEFOLCHQCV-YFKPBYRVSA-N 1 3 191.300 -0.731 10 0 ABAEHO COC(=O)CC[C@@H]1CNCC[C@H]1[NH3+] 257912822 573962595 /nfs/dbraw/zinc/96/25/95/573962595.db2.gz QMLLEZPDLXQDFM-HTQZYQBOSA-N 1 3 186.255 -0.124 10 0 ABAEHO COC(=O)CC[C@@H]1C[NH2+]CC[C@H]1N 257912822 573962600 /nfs/dbraw/zinc/96/26/00/573962600.db2.gz QMLLEZPDLXQDFM-HTQZYQBOSA-N 1 3 186.255 -0.124 10 0 ABAEHO C[C@@H](C[NH3+])CSC[C@@H](N)C(N)=O 127789947 573962806 /nfs/dbraw/zinc/96/28/06/573962806.db2.gz JAESKWLAMANTTI-NTSWFWBYSA-N 1 3 191.300 -0.873 10 0 ABAEHO CC[C@H]([NH3+])CSC[C@H](N)C(N)=O 127791368 573963027 /nfs/dbraw/zinc/96/30/27/573963027.db2.gz HSNPNWOFYDVAMX-WDSKDSINSA-N 1 3 191.300 -0.731 10 0 ABAEHO COC(=O)CC[C@@H]1CNCC[C@@H]1[NH3+] 257912827 573963102 /nfs/dbraw/zinc/96/31/02/573963102.db2.gz QMLLEZPDLXQDFM-SFYZADRCSA-N 1 3 186.255 -0.124 10 0 ABAEHO COC(=O)CC[C@@H]1C[NH2+]CC[C@@H]1N 257912827 573963106 /nfs/dbraw/zinc/96/31/06/573963106.db2.gz QMLLEZPDLXQDFM-SFYZADRCSA-N 1 3 186.255 -0.124 10 0 ABAEHO C[C@](O)(CN)[C@@H]1CCC[NH2+]1 85074633 573968187 /nfs/dbraw/zinc/96/81/87/573968187.db2.gz SITYQFXXJYBKOK-BQBZGAKWSA-N 1 3 144.218 -0.552 10 0 ABAEHO C[C@](O)(CN)[C@H]1CCC[NH2+]1 85074637 573968069 /nfs/dbraw/zinc/96/80/69/573968069.db2.gz SITYQFXXJYBKOK-RQJHMYQMSA-N 1 3 144.218 -0.552 10 0 ABAEHO O[C@H](C[NH+]1CCCC1)[C@@H]1CCN1 259253724 573969231 /nfs/dbraw/zinc/96/92/31/573969231.db2.gz LFDHJGZHDSWGHC-DTWKUNHWSA-N 1 3 170.256 -0.195 10 0 ABAEHO C[C@](O)(C[NH3+])[C@H]1CCCCN1 85074953 573969250 /nfs/dbraw/zinc/96/92/50/573969250.db2.gz ZOSFUOBPDCMOCZ-SFYZADRCSA-N 1 3 158.245 -0.162 10 0 ABAEHO C[C@@H]1C[C@@H]1[NH2+]C[C@@H]1C[C@H](O)CN1 85081947 573969447 /nfs/dbraw/zinc/96/94/47/573969447.db2.gz WTBOABDRJWLZRR-XGEHTFHBSA-N 1 3 170.256 -0.293 10 0 ABAEHO O[C@@H](C[NH+]1CCCC1)[C@H]1CCN1 259253722 573969628 /nfs/dbraw/zinc/96/96/28/573969628.db2.gz LFDHJGZHDSWGHC-BDAKNGLRSA-N 1 3 170.256 -0.195 10 0 ABAEHO C[NH+](C)CCCC[C@](C)(N)C(N)=O 45380079 573972155 /nfs/dbraw/zinc/97/21/55/573972155.db2.gz REVXIOWEZPWDQI-VIFPVBQESA-N 1 3 187.287 -0.079 10 0 ABAEHO C[NH+](C)CCC[C@](C)(N)C(N)=O 45380170 573972845 /nfs/dbraw/zinc/97/28/45/573972845.db2.gz VABWKHNEHDTRLE-QMMMGPOBSA-N 1 3 173.260 -0.469 10 0 ABAEHO C[NH2+]CCCC(=O)N[C@H]1CCN(C)C1 42549210 573978040 /nfs/dbraw/zinc/97/80/40/573978040.db2.gz GWAFGOCBAWWMFN-VIFPVBQESA-N 1 3 199.298 -0.194 10 0 ABAEHO CN1CC[C@@H](NC(=O)CCC[NH3+])C1 42549011 573978123 /nfs/dbraw/zinc/97/81/23/573978123.db2.gz JCWKRHPQMUBKLI-MRVPVSSYSA-N 1 3 185.271 -0.454 10 0 ABAEHO CN1CC[C@H](NC(=O)CCC[NH3+])C1 42549008 573978148 /nfs/dbraw/zinc/97/81/48/573978148.db2.gz JCWKRHPQMUBKLI-QMMMGPOBSA-N 1 3 185.271 -0.454 10 0 ABAEHO CN1CC[C@@H](C(=O)C2C[NH2+]C2)C1 259255962 573978522 /nfs/dbraw/zinc/97/85/22/573978522.db2.gz SKMBZRCIRITKMB-SSDOTTSWSA-N 1 3 168.240 -0.273 10 0 ABAEHO CN1CC[C@H](NC(=O)[C@H]2C[C@H]2C[NH3+])C1 715107916 573987435 /nfs/dbraw/zinc/98/74/35/573987435.db2.gz MPTYJYFLMFJXJO-CIUDSAMLSA-N 1 3 197.282 -0.599 10 0 ABAEHO NCc1ccnnc1N1CC[NH2+]CC1 87614092 573989147 /nfs/dbraw/zinc/98/91/47/573989147.db2.gz DZYJYRMPXGYYCU-UHFFFAOYSA-N 1 3 193.254 -0.655 10 0 ABAEHO CN1CC[C@H](NC(=O)[C@@H]2C[C@H]2C[NH3+])C1 715107927 573990380 /nfs/dbraw/zinc/99/03/80/573990380.db2.gz MPTYJYFLMFJXJO-XHNCKOQMSA-N 1 3 197.282 -0.599 10 0 ABAEHO CC[C@H](CO)NC1CC([NH3+])C1 87651267 573993956 /nfs/dbraw/zinc/99/39/56/573993956.db2.gz YFLIFGBIGSKSQW-ZUEIMRROSA-N 1 3 158.245 -0.163 10 0 ABAEHO NC1CC([NH2+]CC2CC(O)C2)C1 87652117 573993507 /nfs/dbraw/zinc/99/35/07/573993507.db2.gz JKEBPBYQPGBNNN-UHFFFAOYSA-N 1 3 170.256 -0.163 10 0 ABAEHO [NH3+]C1CC(NCC2CC(O)C2)C1 87652117 573993512 /nfs/dbraw/zinc/99/35/12/573993512.db2.gz JKEBPBYQPGBNNN-UHFFFAOYSA-N 1 3 170.256 -0.163 10 0 ABAEHO C[C@H](CO)CNC1CC([NH3+])C1 87652054 573993881 /nfs/dbraw/zinc/99/38/81/573993881.db2.gz LLVRURAYIJMLRY-KKMMWDRVSA-N 1 3 158.245 -0.306 10 0 ABAEHO C[C@H](CO)C[NH2+]C1CC(N)C1 87652054 573993884 /nfs/dbraw/zinc/99/38/84/573993884.db2.gz LLVRURAYIJMLRY-KKMMWDRVSA-N 1 3 158.245 -0.306 10 0 ABAEHO CC[C@H]([NH3+])[C@H](O)CN 259262138 573995207 /nfs/dbraw/zinc/99/52/07/573995207.db2.gz GVXUJMQCQFLYQE-CRCLSJGQSA-N 1 3 118.180 -0.957 10 0 ABAEHO CC[C@H](N)[C@H](O)C[NH3+] 259262138 573995209 /nfs/dbraw/zinc/99/52/09/573995209.db2.gz GVXUJMQCQFLYQE-CRCLSJGQSA-N 1 3 118.180 -0.957 10 0 ABAEHO [NH3+]C1CC(N[C@@H]2CCC(=O)NC2)C1 87651948 573995223 /nfs/dbraw/zinc/99/52/23/573995223.db2.gz QTDZCNPXYFGHPK-ZUEIMRROSA-N 1 3 183.255 -0.656 10 0 ABAEHO [NH3+]C1CC(NC[C@H]2COCCO2)C1 87651703 573994635 /nfs/dbraw/zinc/99/46/35/573994635.db2.gz ZKTYQYGIEKJBJY-HACHORDNSA-N 1 3 186.255 -0.519 10 0 ABAEHO [NH3+]C1CC(N[C@H]2CCC(=O)NC2)C1 87651949 573994787 /nfs/dbraw/zinc/99/47/87/573994787.db2.gz QTDZCNPXYFGHPK-WTIBDHCWSA-N 1 3 183.255 -0.656 10 0 ABAEHO C[C@@H](O)CC[NH2+]C1CC(N)C1 87652045 573994915 /nfs/dbraw/zinc/99/49/15/573994915.db2.gz SDQWTGZXDCMFRP-JECWYVHBSA-N 1 3 158.245 -0.163 10 0 ABAEHO NCC1([C@@H]([NH3+])c2cc[nH]c2)COC1 259262118 573994917 /nfs/dbraw/zinc/99/49/17/573994917.db2.gz GVQFULPWNQJWCB-QMMMGPOBSA-N 1 3 181.239 -0.010 10 0 ABAEHO [NH3+]C1CC(NC[C@H]2CCC(=O)N2)C1 87652001 573995036 /nfs/dbraw/zinc/99/50/36/573995036.db2.gz MXFJHQVSNQDELO-ZUEIMRROSA-N 1 3 183.255 -0.656 10 0 ABAEHO CC[C@@H](CO)NC1CC([NH3+])C1 87651266 573995138 /nfs/dbraw/zinc/99/51/38/573995138.db2.gz YFLIFGBIGSKSQW-WTIBDHCWSA-N 1 3 158.245 -0.163 10 0 ABAEHO C[NH+](C)CCCCN1CC[C@@H](N)C1=O 45706973 573997791 /nfs/dbraw/zinc/99/77/91/573997791.db2.gz SRWQAUNNZUSBGR-SECBINFHSA-N 1 3 199.298 -0.112 10 0 ABAEHO NC(=O)[C@@H]1CCCN(C2CC([NH3+])C2)C1 87653141 573998219 /nfs/dbraw/zinc/99/82/19/573998219.db2.gz PHAJOCHLLOTVDP-AFPNSQJFSA-N 1 3 197.282 -0.327 10 0 ABAEHO N[C@H](C[NH3+])CNCCc1ccncc1 259266215 574000984 /nfs/dbraw/zinc/00/09/84/574000984.db2.gz ZMPODHYEWHFGIT-SNVBAGLBSA-N 1 3 194.282 -0.500 10 0 ABAEHO NC[C@@H](N)C[NH2+]CCc1ccncc1 259266215 574000988 /nfs/dbraw/zinc/00/09/88/574000988.db2.gz ZMPODHYEWHFGIT-SNVBAGLBSA-N 1 3 194.282 -0.500 10 0 ABAEHO CC1(C)[C@H](N)[C@H]1C[NH3+] 238236301 574000657 /nfs/dbraw/zinc/00/06/57/574000657.db2.gz XOJBSZKUPOZHOL-RFZPGFLSSA-N 1 3 114.192 -0.072 10 0 ABAEHO [NH3+]C1CC(N2CCC[C@H]2CO)C1 87653299 574002725 /nfs/dbraw/zinc/00/27/25/574002725.db2.gz CVUZEJAKFYZYNA-MGURRDGZSA-N 1 3 170.256 -0.067 10 0 ABAEHO CN1CC[C@H](NC(=O)C2(C[NH3+])CC2)C1 87670788 574006855 /nfs/dbraw/zinc/00/68/55/574006855.db2.gz UDGVOEOBYGKQFZ-QMMMGPOBSA-N 1 3 197.282 -0.454 10 0 ABAEHO C[NH+](C)CCCN1CC[C@H](C(N)=O)C1 259270979 574006916 /nfs/dbraw/zinc/00/69/16/574006916.db2.gz JWOAKXBADUCPOA-VIFPVBQESA-N 1 3 199.298 -0.255 10 0 ABAEHO C[C@@H](N[C@H]1C[C@@H](CO)C1)C1C[NH2+]C1 686251972 574011516 /nfs/dbraw/zinc/01/15/16/574011516.db2.gz NJXDHQWLOQTGPR-MRTMQBJTSA-N 1 3 184.283 -0.045 10 0 ABAEHO C[C@H](N[C@H]1C[C@@H](CO)C1)C1C[NH2+]C1 686251975 574011450 /nfs/dbraw/zinc/01/14/50/574011450.db2.gz NJXDHQWLOQTGPR-OYNCUSHFSA-N 1 3 184.283 -0.045 10 0 ABAEHO C[C@H]([NH2+][C@H]1C[C@@H](CO)C1)C1CNC1 686251975 574011452 /nfs/dbraw/zinc/01/14/52/574011452.db2.gz NJXDHQWLOQTGPR-OYNCUSHFSA-N 1 3 184.283 -0.045 10 0 ABAEHO O[C@H]1C[NH2+]C2(CCNCC2)C1 259272780 574011613 /nfs/dbraw/zinc/01/16/13/574011613.db2.gz LXSSEAYFHWFXEQ-SSDOTTSWSA-N 1 3 156.229 -0.537 10 0 ABAEHO CCN(C1C[NH2+]C1)[C@@H]1CCN(C)C1 85258615 574021697 /nfs/dbraw/zinc/02/16/97/574021697.db2.gz ZREACWPVIPRMQG-SECBINFHSA-N 1 3 183.299 -0.016 10 0 ABAEHO CN1CC[C@H](N(C)C2C[NH2+]C2)C1 85257159 574021822 /nfs/dbraw/zinc/02/18/22/574021822.db2.gz ZPPPICIBERORJE-QMMMGPOBSA-N 1 3 169.272 -0.406 10 0 ABAEHO CCN(C1C[NH2+]C1)[C@H]1CCN(C)C1 85258616 574021963 /nfs/dbraw/zinc/02/19/63/574021963.db2.gz ZREACWPVIPRMQG-VIFPVBQESA-N 1 3 183.299 -0.016 10 0 ABAEHO CN(C1C[NH2+]C1)[C@H]1CN2CCC1CC2 85257379 574022232 /nfs/dbraw/zinc/02/22/32/574022232.db2.gz FOWRQGIHAXKASM-NSHDSACASA-N 1 3 195.310 -0.016 10 0 ABAEHO NC[C@]1(CF)CC[NH2+]C1 104510447 574022491 /nfs/dbraw/zinc/02/24/91/574022491.db2.gz VUEBHWKQKMZJMJ-ZCFIWIBFSA-N 1 3 132.182 -0.106 10 0 ABAEHO C[C@H](CN1CCCC1)NC(=O)CC[NH3+] 49180292 574027726 /nfs/dbraw/zinc/02/77/26/574027726.db2.gz IXDDHMYCVAJQDT-SECBINFHSA-N 1 3 199.298 -0.064 10 0 ABAEHO C[C@@H]1[C@H]2C[NH2+]C[C@@H]2CN1CCC(N)=O 85285905 574027789 /nfs/dbraw/zinc/02/77/89/574027789.db2.gz OQAWRSJCKHWISI-IWSPIJDZSA-N 1 3 197.282 -0.599 10 0 ABAEHO CN(C)CCN1C[C@@H]2C[NH2+]C[C@H]2C1 85283460 574027801 /nfs/dbraw/zinc/02/78/01/574027801.db2.gz AKJXLQIJHAWTGF-UWVGGRQHSA-N 1 3 183.299 -0.301 10 0 ABAEHO C[C@H](CN1C[C@@H]2C[NH2+]C[C@@H]2C1)C(N)=O 85283165 574027826 /nfs/dbraw/zinc/02/78/26/574027826.db2.gz BLDFOFCKGBDFIT-HLTSFMKQSA-N 1 3 197.282 -0.741 10 0 ABAEHO C[C@@H](O)CN1C[C@H]2C[NH2+]C[C@@H]2[C@H]1C 85285571 574027841 /nfs/dbraw/zinc/02/78/41/574027841.db2.gz XFZPNEDIQHSAKG-ZYUZMQFOSA-N 1 3 184.283 -0.093 10 0 ABAEHO CC[C@@H]1[C@@H]2C[NH2+]C[C@@H]2CN1CCO 85287176 574027871 /nfs/dbraw/zinc/02/78/71/574027871.db2.gz YSXYKGIAQOHYCB-OPRDCNLKSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@H](CN1C[C@H]2C[NH2+]C[C@@H]2C1)C(N)=O 85283171 574027991 /nfs/dbraw/zinc/02/79/91/574027991.db2.gz BLDFOFCKGBDFIT-IWSPIJDZSA-N 1 3 197.282 -0.741 10 0 ABAEHO C[C@@H](O)CN1C[C@H]2C[NH2+]C[C@H]2[C@H]1C 85285565 574028018 /nfs/dbraw/zinc/02/80/18/574028018.db2.gz XFZPNEDIQHSAKG-KYXWUPHJSA-N 1 3 184.283 -0.093 10 0 ABAEHO CCO[C@@H]1C[C@@H](N)[C@@H]1[NH3+] 85280721 574028338 /nfs/dbraw/zinc/02/83/38/574028338.db2.gz HQROVLGBZOABOO-PBXRRBTRSA-N 1 3 130.191 -0.550 10 0 ABAEHO 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/nfs/dbraw/zinc/04/13/61/574041361.db2.gz IXKXYHCBKZVSFG-JGVFFNPUSA-N 1 3 158.245 -0.027 10 0 ABAEHO C[C@H](CCN(C)C)[NH2+][C@H](C)C(N)=O 49557570 574043423 /nfs/dbraw/zinc/04/34/23/574043423.db2.gz VXXLDWXTMWNKGC-HTQZYQBOSA-N 1 3 187.287 -0.210 10 0 ABAEHO Cc1nc(N)cc(N2CC[NH2+]CC2)n1 87831162 574043512 /nfs/dbraw/zinc/04/35/12/574043512.db2.gz OWYGVTMEJFQRLB-UHFFFAOYSA-N 1 3 193.254 -0.223 10 0 ABAEHO C[C@H]([NH2+][C@H](C)CCN(C)C)C(N)=O 49557568 574043518 /nfs/dbraw/zinc/04/35/18/574043518.db2.gz VXXLDWXTMWNKGC-SFYZADRCSA-N 1 3 187.287 -0.210 10 0 ABAEHO CN1CCC[C@H](C(=O)[C@H](O)C[NH3+])C1 259300559 574047472 /nfs/dbraw/zinc/04/74/72/574047472.db2.gz SLVNZKYTLKJXKU-JGVFFNPUSA-N 1 3 186.255 -0.783 10 0 ABAEHO CN1CCC[C@@H](C(=O)[C@@H](O)C[NH3+])C1 259300562 574047750 /nfs/dbraw/zinc/04/77/50/574047750.db2.gz SLVNZKYTLKJXKU-SFYZADRCSA-N 1 3 186.255 -0.783 10 0 ABAEHO C[C@@H]1CCNCC[N@@H+]1CCO 1205325678 761918618 /nfs/dbraw/zinc/91/86/18/761918618.db2.gz QYPULKNCAZSKRF-MRVPVSSYSA-N 1 3 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/nfs/dbraw/zinc/33/23/98/1169332398.db2.gz APDYOIAYXQQORC-UHFFFAOYSA-N 1 3 170.256 -0.147 10 0 ABAEHO CN(C)C(=O)[C@@H]1CCC[N@H+](CCN)C1 219759676 1169346635 /nfs/dbraw/zinc/34/66/35/1169346635.db2.gz LFIALBHYVOWGRB-SECBINFHSA-N 1 3 199.298 -0.255 10 0 ABAEHO CN(C)C(=O)[C@@H]1CCC[N@@H+](CCN)C1 219759676 1169346641 /nfs/dbraw/zinc/34/66/41/1169346641.db2.gz LFIALBHYVOWGRB-SECBINFHSA-N 1 3 199.298 -0.255 10 0 ABAEHO CN(C)C(=O)[C@H]1CCC[N@H+](CCN)C1 219759749 1169346821 /nfs/dbraw/zinc/34/68/21/1169346821.db2.gz LFIALBHYVOWGRB-VIFPVBQESA-N 1 3 199.298 -0.255 10 0 ABAEHO CN(C)C(=O)[C@H]1CCC[N@@H+](CCN)C1 219759749 1169346833 /nfs/dbraw/zinc/34/68/33/1169346833.db2.gz LFIALBHYVOWGRB-VIFPVBQESA-N 1 3 199.298 -0.255 10 0 ABAEHO CC(C)(C[NH2+]C1CCNCC1)C(N)=O 230382898 1169400656 /nfs/dbraw/zinc/40/06/56/1169400656.db2.gz XSSZPDVEKMZREK-UHFFFAOYSA-N 1 3 199.298 -0.161 10 0 ABAEHO CC(C)(CNC1CC[NH2+]CC1)C(N)=O 230382898 1169400660 /nfs/dbraw/zinc/40/06/60/1169400660.db2.gz 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[NH3+][C@@H]1CNC[C@H]2C[C@@H]12 260028069 1169446750 /nfs/dbraw/zinc/44/67/50/1169446750.db2.gz LLWCOKHHGVCCHI-HSUXUTPPSA-N 1 3 112.176 -0.447 10 0 ABAEHO [NH3+][C@@H]1CCC[C@@H](N[C@H]2CNC(=O)C2)C1 300393791 1169461925 /nfs/dbraw/zinc/46/19/25/1169461925.db2.gz HBLBHHIAJZGFKQ-IWSPIJDZSA-N 1 3 197.282 -0.266 10 0 ABAEHO O=C1C[C@H](CN[C@H]2CCC[NH2+]C2)CN1 306601186 1169484475 /nfs/dbraw/zinc/48/44/75/1169484475.db2.gz CBFAZGDGMNOSAG-BDAKNGLRSA-N 1 3 197.282 -0.536 10 0 ABAEHO O=C1C[C@@H](CN[C@H]2CCC[NH2+]C2)CN1 306601188 1169484617 /nfs/dbraw/zinc/48/46/17/1169484617.db2.gz CBFAZGDGMNOSAG-IUCAKERBSA-N 1 3 197.282 -0.536 10 0 ABAEHO O=C1C[C@H](CN[C@@H]2CCC[NH2+]C2)CN1 306601189 1169484822 /nfs/dbraw/zinc/48/48/22/1169484822.db2.gz CBFAZGDGMNOSAG-RKDXNWHRSA-N 1 3 197.282 -0.536 10 0 ABAEHO O=C1C[C@@H](CN[C@@H]2CCC[NH2+]C2)CN1 306601187 1169485032 /nfs/dbraw/zinc/48/50/32/1169485032.db2.gz CBFAZGDGMNOSAG-DTWKUNHWSA-N 1 3 197.282 -0.536 10 0 ABAEHO CN1CC(C[NH2+][C@@H]2CCCNC2)C1 307255332 1169510619 /nfs/dbraw/zinc/51/06/19/1169510619.db2.gz ARZLSNNZFHSQET-SNVBAGLBSA-N 1 3 183.299 -0.110 10 0 ABAEHO CN(C(=O)CN)C1C[C@@H]2CC[C@H](C1)[NH2+]2 307256689 1169511023 /nfs/dbraw/zinc/51/10/23/1169511023.db2.gz ATTJVCGKAXLLOA-JVHMLUBASA-N 1 3 197.282 -0.314 10 0 ABAEHO CN1CC(C[NH2+][C@H]2CCCNC2)C1 307255331 1169511743 /nfs/dbraw/zinc/51/17/43/1169511743.db2.gz ARZLSNNZFHSQET-JTQLQIEISA-N 1 3 183.299 -0.110 10 0 ABAEHO C[NH2+]C1CCN(C(=O)C2(N)CC2)CC1 307754684 1169543984 /nfs/dbraw/zinc/54/39/84/1169543984.db2.gz BBCFSUZUDBFJNT-UHFFFAOYSA-N 1 3 197.282 -0.312 10 0 ABAEHO N[C@H](CC(F)F)C(=O)NCCC[NH3+] 379351052 1169572971 /nfs/dbraw/zinc/57/29/71/1169572971.db2.gz VXFGADJJEFKAEI-RXMQYKEDSA-N 1 3 195.213 -0.566 10 0 ABAEHO N[C@@H](CC(F)F)C(=O)NCCC[NH3+] 379351053 1169573577 /nfs/dbraw/zinc/57/35/77/1169573577.db2.gz VXFGADJJEFKAEI-YFKPBYRVSA-N 1 3 195.213 -0.566 10 0 ABAEHO CCOCCC[NH2+]C(CN)CN 379361106 1169576461 /nfs/dbraw/zinc/57/64/61/1169576461.db2.gz CBLWKXOTJOHGCF-UHFFFAOYSA-N 1 3 175.276 -0.711 10 0 ABAEHO CC[C@H](N)C(=O)N1CCC([NH2+]C)CC1 380091700 1169595574 /nfs/dbraw/zinc/59/55/74/1169595574.db2.gz JBUHBBKOGVFJDT-VIFPVBQESA-N 1 3 199.298 -0.066 10 0 ABAEHO c1nncn1CCNC1CC[NH2+]CC1 381748961 1169598346 /nfs/dbraw/zinc/59/83/46/1169598346.db2.gz DHBQWJGJCAPVDF-UHFFFAOYSA-N 1 3 195.270 -0.380 10 0 ABAEHO CCSCC[NH2+]C(CN)CN 388394745 1169625269 /nfs/dbraw/zinc/62/52/69/1169625269.db2.gz GSLMNMAIYFUWFJ-UHFFFAOYSA-N 1 3 177.317 -0.385 10 0 ABAEHO C[C@@H](N)C(=O)N1C[C@H]2C[N@H+](C)C[C@H]2C1 706859024 1169714752 /nfs/dbraw/zinc/71/47/52/1169714752.db2.gz RSKOJGLAWIGNHF-HLTSFMKQSA-N 1 3 197.282 -0.646 10 0 ABAEHO C[C@@H](N)C(=O)N1C[C@H]2C[N@@H+](C)C[C@H]2C1 706859024 1169714762 /nfs/dbraw/zinc/71/47/62/1169714762.db2.gz RSKOJGLAWIGNHF-HLTSFMKQSA-N 1 3 197.282 -0.646 10 0 ABAEHO C[NH2+][C@@H](C)C(=O)N[C@@H]1CCN(C)[C@@H]1C 719454733 1169752836 /nfs/dbraw/zinc/75/28/36/1169752836.db2.gz WETWBUMISDJPNE-DJLDLDEBSA-N 1 3 199.298 -0.197 10 0 ABAEHO CC[C@H]([NH3+])C(=O)N[C@@H]1CCN(C)[C@@H]1C 719440461 1169752906 /nfs/dbraw/zinc/75/29/06/1169752906.db2.gz ISATWECDIPSGPX-HRDYMLBCSA-N 1 3 199.298 -0.068 10 0 ABAEHO CC[C@H]([NH3+])C(=O)N[C@@H]1CCN(C)[C@H]1C 719440466 1169753820 /nfs/dbraw/zinc/75/38/20/1169753820.db2.gz ISATWECDIPSGPX-XHNCKOQMSA-N 1 3 199.298 -0.068 10 0 ABAEHO CC[C@H]([NH3+])C(=O)N[C@H]1CCN(C)[C@H]1C 719440458 1169754564 /nfs/dbraw/zinc/75/45/64/1169754564.db2.gz ISATWECDIPSGPX-CIUDSAMLSA-N 1 3 199.298 -0.068 10 0 ABAEHO C[NH2+][C@@H](C)C(=O)N[C@H]1CCN(C)[C@H]1C 719454731 1169754686 /nfs/dbraw/zinc/75/46/86/1169754686.db2.gz WETWBUMISDJPNE-CIUDSAMLSA-N 1 3 199.298 -0.197 10 0 ABAEHO CC[C@H]([NH3+])C(=O)N[C@H]1CCN(C)[C@@H]1C 719440464 1169754803 /nfs/dbraw/zinc/75/48/03/1169754803.db2.gz ISATWECDIPSGPX-VGMNWLOBSA-N 1 3 199.298 -0.068 10 0 ABAEHO C[NH2+][C@@H](C)C(=O)N[C@@H]1CCN(C)[C@H]1C 719454736 1169754938 /nfs/dbraw/zinc/75/49/38/1169754938.db2.gz WETWBUMISDJPNE-XHNCKOQMSA-N 1 3 199.298 -0.197 10 0 ABAEHO C[NH2+][C@@H](C)C(=O)N[C@H]1CCN(C)[C@@H]1C 719454739 1169754968 /nfs/dbraw/zinc/75/49/68/1169754968.db2.gz WETWBUMISDJPNE-YIZRAAEISA-N 1 3 199.298 -0.197 10 0 ABAEHO Cc1cn(C)nc1CNC(CN)C[NH3+] 723514140 1169769250 /nfs/dbraw/zinc/76/92/50/1169769250.db2.gz MXKKSJXBSABJPD-UHFFFAOYSA-N 1 3 197.286 -0.896 10 0 ABAEHO [NH3+]C1(CNC[C@H]2CNCCO2)CCC1 1261642778 1170116614 /nfs/dbraw/zinc/11/66/14/1170116614.db2.gz UTIGPQQCTWXONH-SECBINFHSA-N 1 3 199.298 -0.554 10 0 ABAEHO [NH3+]C1(CNC[C@@H]2CNCCO2)CCC1 1261642779 1170117368 /nfs/dbraw/zinc/11/73/68/1170117368.db2.gz UTIGPQQCTWXONH-VIFPVBQESA-N 1 3 199.298 -0.554 10 0 ABAEHO C[NH+](C)[C@H]1C[C@@H](CNC(=O)CN)C1 1262166958 1170124802 /nfs/dbraw/zinc/12/48/02/1170124802.db2.gz VPSDQGDXNQSXBJ-OCAPTIKFSA-N 1 3 185.271 -0.599 10 0 ABAEHO NC1(C(=O)NCCC2(C[NH3+])CC2)CC1 1327448271 1170250263 /nfs/dbraw/zinc/25/02/63/1170250263.db2.gz GDSCGYKBSOFMGV-UHFFFAOYSA-N 1 3 197.282 -0.277 10 0 ABAEHO Cc1cc(CNC(CN)C[NH3+])ncn1 1332335260 1170303515 /nfs/dbraw/zinc/30/35/15/1170303515.db2.gz RTIKRVIDXIUNRA-UHFFFAOYSA-N 1 3 195.270 -0.839 10 0 ABAEHO NCC(=O)NCCC1(C[NH3+])CC1 1332505355 1170307363 /nfs/dbraw/zinc/30/73/63/1170307363.db2.gz BESKARIJWXBETB-UHFFFAOYSA-N 1 3 171.244 -0.810 10 0 ABAEHO C[C@H](N)c1cn([C@H]2CC[NH2+]C2)nn1 1349922640 1170515452 /nfs/dbraw/zinc/51/54/52/1170515452.db2.gz KKBBYNGICHMSNA-BQBZGAKWSA-N 1 3 181.243 -0.168 10 0 ABAEHO C[C@@H](N)c1cn([C@H]2CC[NH2+]C2)nn1 1349922667 1170516108 /nfs/dbraw/zinc/51/61/08/1170516108.db2.gz KKBBYNGICHMSNA-RQJHMYQMSA-N 1 3 181.243 -0.168 10 0 ABAEHO C[C@@H](N)c1cn([C@@H]2CC[NH2+]C2)nn1 1349922664 1170516328 /nfs/dbraw/zinc/51/63/28/1170516328.db2.gz KKBBYNGICHMSNA-RNFRBKRXSA-N 1 3 181.243 -0.168 10 0 ABAEHO C[C@H](N)c1cn([C@@H]2CC[NH2+]C2)nn1 1349922663 1170516588 /nfs/dbraw/zinc/51/65/88/1170516588.db2.gz KKBBYNGICHMSNA-NKWVEPMBSA-N 1 3 181.243 -0.168 10 0 ABAEHO O[C@H](CN1C[C@@H]2C[NH2+]C[C@H]2C1)C1CC1 1652316653 1170896649 /nfs/dbraw/zinc/89/66/49/1170896649.db2.gz BWGYEKCJKPNVQV-GARJFASQSA-N 1 3 196.294 -0.092 10 0 ABAEHO O[C@@H](CN1C[C@@H]2C[NH2+]C[C@@H]2C1)C1CC1 1652316652 1170898462 /nfs/dbraw/zinc/89/84/62/1170898462.db2.gz BWGYEKCJKPNVQV-AXFHLTTASA-N 1 3 196.294 -0.092 10 0 ABAEHO O[C@H](CN1C[C@H]2C[NH2+]C[C@@H]2C1)C1CC1 1652316654 1170899681 /nfs/dbraw/zinc/89/96/81/1170899681.db2.gz BWGYEKCJKPNVQV-GMTAPVOTSA-N 1 3 196.294 -0.092 10 0 ABAEHO O[C@H](CN1C[C@@H]2C[NH2+]C[C@@H]2C1)C1CC1 1652316655 1170899768 /nfs/dbraw/zinc/89/97/68/1170899768.db2.gz BWGYEKCJKPNVQV-OUAUKWLOSA-N 1 3 196.294 -0.092 10 0 ABAEHO C[C@@H](C[N@@H+]1CC[C@H](CN)C1)C(N)=O 50247011 571672841 /nfs/dbraw/zinc/67/28/41/571672841.db2.gz SVKPHZFJRZPXSP-JGVFFNPUSA-N 1 3 185.271 -0.612 10 0 ABAEHO C[C@@H](C[N@H+]1CC[C@H](CN)C1)C(N)=O 50247011 571672843 /nfs/dbraw/zinc/67/28/43/571672843.db2.gz SVKPHZFJRZPXSP-JGVFFNPUSA-N 1 3 185.271 -0.612 10 0 ABAEHO C[C@H](C[N@@H+]1CC[C@H](CN)C1)C(N)=O 50247013 571673038 /nfs/dbraw/zinc/67/30/38/571673038.db2.gz SVKPHZFJRZPXSP-HTQZYQBOSA-N 1 3 185.271 -0.612 10 0 ABAEHO C[C@H](C[N@H+]1CC[C@H](CN)C1)C(N)=O 50247013 571673040 /nfs/dbraw/zinc/67/30/40/571673040.db2.gz SVKPHZFJRZPXSP-HTQZYQBOSA-N 1 3 185.271 -0.612 10 0 ABAEHO C[NH2+][C@@H]1CCN(C[C@@H](C)N(C)C)C1=O 70560592 571691199 /nfs/dbraw/zinc/69/11/99/571691199.db2.gz VUXMSWDKJVSVJC-RKDXNWHRSA-N 1 3 199.298 -0.243 10 0 ABAEHO C[C@H](CN1CCC([NH3+])CC1)C(N)=O 37116381 571690126 /nfs/dbraw/zinc/69/01/26/571690126.db2.gz DDHJIRIYRAXYEU-SSDOTTSWSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[NH2+][C@H]1CCN(C[C@@H](C)N(C)C)C1=O 70560590 571691265 /nfs/dbraw/zinc/69/12/65/571691265.db2.gz VUXMSWDKJVSVJC-BDAKNGLRSA-N 1 3 199.298 -0.243 10 0 ABAEHO CCN(C)CCN1CC[C@H]([NH2+]C)C1=O 70561641 571691373 /nfs/dbraw/zinc/69/13/73/571691373.db2.gz RTLLKESBWXIHQM-VIFPVBQESA-N 1 3 199.298 -0.242 10 0 ABAEHO C[NH2+][C@@H]1CCCN(CCN(C)C)C1=O 70560879 571691564 /nfs/dbraw/zinc/69/15/64/571691564.db2.gz CPPTYZJRTKQYOI-SECBINFHSA-N 1 3 199.298 -0.242 10 0 ABAEHO CC[NH2+][C@@H]1CCN(CCN(C)C)C1=O 70560883 571691792 /nfs/dbraw/zinc/69/17/92/571691792.db2.gz GUDZFLYOUYNRMF-SECBINFHSA-N 1 3 199.298 -0.242 10 0 ABAEHO CCN(C)CCN1CC[C@@H]([NH2+]C)C1=O 70561642 571692223 /nfs/dbraw/zinc/69/22/23/571692223.db2.gz RTLLKESBWXIHQM-SECBINFHSA-N 1 3 199.298 -0.242 10 0 ABAEHO C[NH2+][C@H]1CCCN(CCN(C)C)C1=O 70560880 571692761 /nfs/dbraw/zinc/69/27/61/571692761.db2.gz CPPTYZJRTKQYOI-VIFPVBQESA-N 1 3 199.298 -0.242 10 0 ABAEHO C[NH2+][C@H]1CCN(C[C@H](C)N(C)C)C1=O 70560589 571693089 /nfs/dbraw/zinc/69/30/89/571693089.db2.gz VUXMSWDKJVSVJC-IUCAKERBSA-N 1 3 199.298 -0.243 10 0 ABAEHO CC[NH2+][C@H]1CCN(CCN(C)C)C1=O 70560884 571693190 /nfs/dbraw/zinc/69/31/90/571693190.db2.gz GUDZFLYOUYNRMF-VIFPVBQESA-N 1 3 199.298 -0.242 10 0 ABAEHO C[NH2+][C@@H]1CCN(C[C@H](C)N(C)C)C1=O 70560591 571693490 /nfs/dbraw/zinc/69/34/90/571693490.db2.gz VUXMSWDKJVSVJC-DTWKUNHWSA-N 1 3 199.298 -0.243 10 0 ABAEHO CN[C@@H]1CCN(C)[C@]12CC[N@H+](C)C2 712109326 571696688 /nfs/dbraw/zinc/69/66/88/571696688.db2.gz PVKFZZUUWXYLFC-ZJUUUORDSA-N 1 3 183.299 -0.016 10 0 ABAEHO CN[C@@H]1CCN(C)[C@]12CC[N@@H+](C)C2 712109326 571696690 /nfs/dbraw/zinc/69/66/90/571696690.db2.gz PVKFZZUUWXYLFC-ZJUUUORDSA-N 1 3 183.299 -0.016 10 0 ABAEHO CN(C)CC[NH2+]C(C)(C)CN 22962074 571706653 /nfs/dbraw/zinc/70/66/53/571706653.db2.gz FWBRIHCKEIBEAD-UHFFFAOYSA-N 1 3 159.277 -0.125 10 0 ABAEHO CC1(C[NH2+]CCCN)COC1 70617455 571697717 /nfs/dbraw/zinc/69/77/17/571697717.db2.gz WOXNCJPZNIDPAW-UHFFFAOYSA-N 1 3 158.245 -0.039 10 0 ABAEHO CC1(CNCCC[NH3+])COC1 70617455 571697720 /nfs/dbraw/zinc/69/77/20/571697720.db2.gz WOXNCJPZNIDPAW-UHFFFAOYSA-N 1 3 158.245 -0.039 10 0 ABAEHO CN(C)CCNC(C)(C)C[NH3+] 22962074 571706658 /nfs/dbraw/zinc/70/66/58/571706658.db2.gz FWBRIHCKEIBEAD-UHFFFAOYSA-N 1 3 159.277 -0.125 10 0 ABAEHO CN(C)CC(C)(N)C[NH+](C)C 22949962 571708562 /nfs/dbraw/zinc/70/85/62/571708562.db2.gz FTNCGXYCOUMIOP-UHFFFAOYSA-N 1 3 159.277 -0.173 10 0 ABAEHO C[NH+]1CCC(CCNCC(N)=O)CC1 125161394 571712736 /nfs/dbraw/zinc/71/27/36/571712736.db2.gz FFBSDWASKQIUSL-UHFFFAOYSA-N 1 3 199.298 -0.207 10 0 ABAEHO CC(=O)NCCNCCC[NH3+] 135264569 571716820 /nfs/dbraw/zinc/71/68/20/571716820.db2.gz RXHXSUDUYJXLKE-UHFFFAOYSA-N 1 3 159.233 -0.939 10 0 ABAEHO c1nnc(CCNC2CC[NH2+]CC2)[nH]1 70646254 571720293 /nfs/dbraw/zinc/72/02/93/571720293.db2.gz ZQYKOGHWIOELEX-UHFFFAOYSA-N 1 3 195.270 -0.311 10 0 ABAEHO c1nc(CCN[C@@H]2CCC[NH2+]C2)n[nH]1 70646256 571720888 /nfs/dbraw/zinc/72/08/88/571720888.db2.gz SFJOVJNQIMBFHQ-MRVPVSSYSA-N 1 3 195.270 -0.311 10 0 ABAEHO c1nnc(CC[NH2+][C@@H]2CCCNC2)[nH]1 70646256 571720892 /nfs/dbraw/zinc/72/08/92/571720892.db2.gz SFJOVJNQIMBFHQ-MRVPVSSYSA-N 1 3 195.270 -0.311 10 0 ABAEHO c1nc(CCN[C@H]2CCC[NH2+]C2)n[nH]1 70646257 571721095 /nfs/dbraw/zinc/72/10/95/571721095.db2.gz SFJOVJNQIMBFHQ-QMMMGPOBSA-N 1 3 195.270 -0.311 10 0 ABAEHO c1nnc(CC[NH2+][C@H]2CCCNC2)[nH]1 70646257 571721098 /nfs/dbraw/zinc/72/10/98/571721098.db2.gz SFJOVJNQIMBFHQ-QMMMGPOBSA-N 1 3 195.270 -0.311 10 0 ABAEHO NCC1(C[NH3+])CCCOC1 140228312 571727679 /nfs/dbraw/zinc/72/76/79/571727679.db2.gz TWOKODUOYKQRHC-UHFFFAOYSA-N 1 3 144.218 -0.299 10 0 ABAEHO [NH3+]Cc1[nH]nc2c1CCNC2 24731264 571739004 /nfs/dbraw/zinc/73/90/04/571739004.db2.gz XTPZTMSBFRDPKG-UHFFFAOYSA-N 1 3 152.201 -0.486 10 0 ABAEHO CCO[C@@H](CN)C[N@H+](C)CCCO 301002077 571739445 /nfs/dbraw/zinc/73/94/45/571739445.db2.gz NCCKJQTVSUJZIV-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO CCO[C@@H](CN)C[N@@H+](C)CCCO 301002077 571739447 /nfs/dbraw/zinc/73/94/47/571739447.db2.gz NCCKJQTVSUJZIV-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO CCO[C@H](CN)C[N@H+](C)CCCO 301002073 571740503 /nfs/dbraw/zinc/74/05/03/571740503.db2.gz NCCKJQTVSUJZIV-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO CCO[C@H](CN)C[N@@H+](C)CCCO 301002073 571740508 /nfs/dbraw/zinc/74/05/08/571740508.db2.gz NCCKJQTVSUJZIV-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO C[NH2+]C[C@H]1CCN(CCC(N)=O)C1 70916418 571741250 /nfs/dbraw/zinc/74/12/50/571741250.db2.gz MNQKAUKLBOFASX-MRVPVSSYSA-N 1 3 185.271 -0.597 10 0 ABAEHO C[NH2+]C[C@@H]1CCN(CCC(N)=O)C1 70916410 571742863 /nfs/dbraw/zinc/74/28/63/571742863.db2.gz MNQKAUKLBOFASX-QMMMGPOBSA-N 1 3 185.271 -0.597 10 0 ABAEHO CO[C@@H](CN)C[NH2+]CCOC(F)F 398214277 571748020 /nfs/dbraw/zinc/74/80/20/571748020.db2.gz KLWXIYNDTZTQJH-LURJTMIESA-N 1 3 198.213 -0.211 10 0 ABAEHO C[NH2+]C[C@@H]1CCN(CCCO)C1 70799707 571755496 /nfs/dbraw/zinc/75/54/96/571755496.db2.gz FHYGNPLDMYYTLM-VIFPVBQESA-N 1 3 172.272 -0.090 10 0 ABAEHO CCC[C@@H]([NH3+])[C@@H](O)CN 141194422 571749829 /nfs/dbraw/zinc/74/98/29/571749829.db2.gz GDKUJSYRXBXGJF-RITPCOANSA-N 1 3 132.207 -0.567 10 0 ABAEHO CCC[C@@H](N)[C@@H](O)C[NH3+] 141194422 571749830 /nfs/dbraw/zinc/74/98/30/571749830.db2.gz GDKUJSYRXBXGJF-RITPCOANSA-N 1 3 132.207 -0.567 10 0 ABAEHO CNCN1CCC[NH2+]CC1 141416370 571754135 /nfs/dbraw/zinc/75/41/35/571754135.db2.gz OCXRZRGPYFGADB-UHFFFAOYSA-N 1 3 143.234 -0.541 10 0 ABAEHO C[NH2+]C[C@H]1CCN(C[C@H](C)C(N)=O)C1 70799606 571755140 /nfs/dbraw/zinc/75/51/40/571755140.db2.gz FZXBIEWHESZRDX-DTWKUNHWSA-N 1 3 199.298 -0.351 10 0 ABAEHO C[NH2+]C[C@H]1CCN(C[C@@H](C)C(N)=O)C1 70799609 571756003 /nfs/dbraw/zinc/75/60/03/571756003.db2.gz FZXBIEWHESZRDX-RKDXNWHRSA-N 1 3 199.298 -0.351 10 0 ABAEHO C[NH2+]C[C@H]1CCN(CCCO)C1 70799714 571756650 /nfs/dbraw/zinc/75/66/50/571756650.db2.gz FHYGNPLDMYYTLM-SECBINFHSA-N 1 3 172.272 -0.090 10 0 ABAEHO CNC(=O)CCN1CC[C@H](C[NH2+]C)C1 70800112 571757294 /nfs/dbraw/zinc/75/72/94/571757294.db2.gz SLKJBSKKXXGRLJ-SECBINFHSA-N 1 3 199.298 -0.336 10 0 ABAEHO CNCC(=O)N(C)C[C@@H]1CC[N@H+](C)C1 70822547 571758878 /nfs/dbraw/zinc/75/88/78/571758878.db2.gz WNXUVABHDNWCEQ-SECBINFHSA-N 1 3 199.298 -0.384 10 0 ABAEHO CNCC(=O)N(C)C[C@@H]1CC[N@@H+](C)C1 70822547 571758879 /nfs/dbraw/zinc/75/88/79/571758879.db2.gz WNXUVABHDNWCEQ-SECBINFHSA-N 1 3 199.298 -0.384 10 0 ABAEHO CNCC(=O)N(C)C[C@H]1CC[N@H+](C)C1 70822548 571759336 /nfs/dbraw/zinc/75/93/36/571759336.db2.gz WNXUVABHDNWCEQ-VIFPVBQESA-N 1 3 199.298 -0.384 10 0 ABAEHO CNCC(=O)N(C)C[C@H]1CC[N@@H+](C)C1 70822548 571759340 /nfs/dbraw/zinc/75/93/40/571759340.db2.gz WNXUVABHDNWCEQ-VIFPVBQESA-N 1 3 199.298 -0.384 10 0 ABAEHO Cn1ncc(C[NH3+])c1CN 19051114 571767464 /nfs/dbraw/zinc/76/74/64/571767464.db2.gz HWQBDCALWSAOHE-UHFFFAOYSA-N 1 3 140.190 -0.663 10 0 ABAEHO CNC(=O)CCC[N@@H+]1C[C@@H](C)[C@@H](N)C1 234346652 571770497 /nfs/dbraw/zinc/77/04/97/571770497.db2.gz WAKVRYUYTVWXLO-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)CCC[N@H+]1C[C@@H](C)[C@@H](N)C1 234346652 571770503 /nfs/dbraw/zinc/77/05/03/571770503.db2.gz WAKVRYUYTVWXLO-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO Cc1nc(CCNCC2C[NH2+]C2)n[nH]1 710839373 571771125 /nfs/dbraw/zinc/77/11/25/571771125.db2.gz PDOSHRGOHAWBIW-UHFFFAOYSA-N 1 3 195.270 -0.535 10 0 ABAEHO Cc1n[nH]c(CCNCC2C[NH2+]C2)n1 710839373 571771132 /nfs/dbraw/zinc/77/11/32/571771132.db2.gz PDOSHRGOHAWBIW-UHFFFAOYSA-N 1 3 195.270 -0.535 10 0 ABAEHO CNC(=O)CCC[N@@H+]1C[C@H](C)[C@@H](N)C1 234346803 571772241 /nfs/dbraw/zinc/77/22/41/571772241.db2.gz WAKVRYUYTVWXLO-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)CCC[N@H+]1C[C@H](C)[C@@H](N)C1 234346803 571772245 /nfs/dbraw/zinc/77/22/45/571772245.db2.gz WAKVRYUYTVWXLO-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN[C@@H](C)C[NH2+]C[C@H](COC)OC 234432148 571774384 /nfs/dbraw/zinc/77/43/84/571774384.db2.gz BKHZMZJLRRVUOJ-DTWKUNHWSA-N 1 3 190.287 -0.155 10 0 ABAEHO CC[C@@H](CO)N[C@@H](C)C[NH3+] 233880295 571774947 /nfs/dbraw/zinc/77/49/47/571774947.db2.gz QUWIMESYDOIHFF-BQBZGAKWSA-N 1 3 146.234 -0.306 10 0 ABAEHO CN[C@@H](C)C[NH2+]C[C@@H](COC)OC 234431964 571775392 /nfs/dbraw/zinc/77/53/92/571775392.db2.gz BKHZMZJLRRVUOJ-IUCAKERBSA-N 1 3 190.287 -0.155 10 0 ABAEHO CCNCN1CC[NH2+]CC1 142609270 571775736 /nfs/dbraw/zinc/77/57/36/571775736.db2.gz GUADKTYJPYEOSM-UHFFFAOYSA-N 1 3 143.234 -0.541 10 0 ABAEHO CC[C@@H](CO)N[C@H](C)C[NH3+] 233881932 571776468 /nfs/dbraw/zinc/77/64/68/571776468.db2.gz QUWIMESYDOIHFF-RQJHMYQMSA-N 1 3 146.234 -0.306 10 0 ABAEHO CNC(=O)CCC[NH2+]C[C@H](C)CN 398293574 571778602 /nfs/dbraw/zinc/77/86/02/571778602.db2.gz MZXDBVWHNKYWPX-MRVPVSSYSA-N 1 3 187.287 -0.303 10 0 ABAEHO CNC(=O)[C@@H](C)CN(C)C1CC([NH3+])C1 234355850 571780663 /nfs/dbraw/zinc/78/06/63/571780663.db2.gz CCYSDZOXIDCDQW-UEJVZZJDSA-N 1 3 199.298 -0.210 10 0 ABAEHO CNC(=O)[C@@H](C)CN(C)CCC[NH3+] 234358447 571782963 /nfs/dbraw/zinc/78/29/63/571782963.db2.gz RTOVHENIVNRIOC-QMMMGPOBSA-N 1 3 187.287 -0.351 10 0 ABAEHO C[NH+]1C[C@H]2CN(CCCO)C[C@@H]2C1 687801369 571788158 /nfs/dbraw/zinc/78/81/58/571788158.db2.gz DMCJEIDFCSTTLL-UWVGGRQHSA-N 1 3 184.283 -0.138 10 0 ABAEHO CCO[C@H](CN)C[N@@H+](C)C[C@H](C)O 250503592 571789410 /nfs/dbraw/zinc/78/94/10/571789410.db2.gz LXCRPVQTYAKJCB-DTWKUNHWSA-N 1 3 190.287 -0.337 10 0 ABAEHO C[NH+]1C[C@@H]2CN(CCCO)C[C@H]2C1 687801368 571788720 /nfs/dbraw/zinc/78/87/20/571788720.db2.gz DMCJEIDFCSTTLL-NXEZZACHSA-N 1 3 184.283 -0.138 10 0 ABAEHO C[C@H](NCC1C[NH2+]C1)C(C)(C)O 710858847 571788797 /nfs/dbraw/zinc/78/87/97/571788797.db2.gz ADTIBWIWJQVGJI-ZETCQYMHSA-N 1 3 172.272 -0.045 10 0 ABAEHO C[C@H]([NH2+]CC1CNC1)C(C)(C)O 710858847 571788799 /nfs/dbraw/zinc/78/87/99/571788799.db2.gz ADTIBWIWJQVGJI-ZETCQYMHSA-N 1 3 172.272 -0.045 10 0 ABAEHO C[C@@H](NCC1C[NH2+]C1)C(C)(C)O 710858843 571788854 /nfs/dbraw/zinc/78/88/54/571788854.db2.gz ADTIBWIWJQVGJI-SSDOTTSWSA-N 1 3 172.272 -0.045 10 0 ABAEHO C[C@@H]([NH2+]CC1CNC1)C(C)(C)O 710858843 571788857 /nfs/dbraw/zinc/78/88/57/571788857.db2.gz ADTIBWIWJQVGJI-SSDOTTSWSA-N 1 3 172.272 -0.045 10 0 ABAEHO CCO[C@H](CN)C[N@H+](C)C[C@H](C)O 250503592 571789408 /nfs/dbraw/zinc/78/94/08/571789408.db2.gz LXCRPVQTYAKJCB-DTWKUNHWSA-N 1 3 190.287 -0.337 10 0 ABAEHO CCO[C@@H](CN)C[N@H+](C)C[C@H](C)O 250503594 571790775 /nfs/dbraw/zinc/79/07/75/571790775.db2.gz LXCRPVQTYAKJCB-IUCAKERBSA-N 1 3 190.287 -0.337 10 0 ABAEHO CCO[C@@H](CN)C[N@@H+](C)C[C@H](C)O 250503594 571790777 /nfs/dbraw/zinc/79/07/77/571790777.db2.gz LXCRPVQTYAKJCB-IUCAKERBSA-N 1 3 190.287 -0.337 10 0 ABAEHO CNC(=O)CC[N@H+](C)[C@H]1CCC[C@@H]1N 234367071 571793046 /nfs/dbraw/zinc/79/30/46/571793046.db2.gz KDVULHUVBIFAJV-IUCAKERBSA-N 1 3 199.298 -0.066 10 0 ABAEHO CNC(=O)CC[N@@H+](C)[C@H]1CCC[C@@H]1N 234367071 571793049 /nfs/dbraw/zinc/79/30/49/571793049.db2.gz KDVULHUVBIFAJV-IUCAKERBSA-N 1 3 199.298 -0.066 10 0 ABAEHO CNC(=O)CCN(C)[C@H]1CC[C@@H]([NH3+])C1 234367154 571793281 /nfs/dbraw/zinc/79/32/81/571793281.db2.gz ZNTATMRLQHWBFB-BDAKNGLRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CNC(=O)CC[N@H+](C)[C@@H]1CCC[C@@H]1N 234364871 571793564 /nfs/dbraw/zinc/79/35/64/571793564.db2.gz KDVULHUVBIFAJV-DTWKUNHWSA-N 1 3 199.298 -0.066 10 0 ABAEHO CNC(=O)CC[N@@H+](C)[C@@H]1CCC[C@@H]1N 234364871 571793567 /nfs/dbraw/zinc/79/35/67/571793567.db2.gz KDVULHUVBIFAJV-DTWKUNHWSA-N 1 3 199.298 -0.066 10 0 ABAEHO CNC(=O)[C@H](C)CN(C)C1CC([NH3+])C1 234372697 571793988 /nfs/dbraw/zinc/79/39/88/571793988.db2.gz CCYSDZOXIDCDQW-AFPNSQJFSA-N 1 3 199.298 -0.210 10 0 ABAEHO CNC(=O)CCN(C)[C@@H]1CC[C@@H]([NH3+])C1 234365033 571794624 /nfs/dbraw/zinc/79/46/24/571794624.db2.gz ZNTATMRLQHWBFB-RKDXNWHRSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@H](C[NH3+])CN[C@H]1COCC[C@H]1O 710861138 571795457 /nfs/dbraw/zinc/79/54/57/571795457.db2.gz MKOAIJWVSZGCID-HRDYMLBCSA-N 1 3 188.271 -0.679 10 0 ABAEHO C[C@H](C[NH3+])CN[C@@H]1COCC[C@@H]1O 710861137 571795529 /nfs/dbraw/zinc/79/55/29/571795529.db2.gz MKOAIJWVSZGCID-HLTSFMKQSA-N 1 3 188.271 -0.679 10 0 ABAEHO C[C@H](C[NH3+])CN[C@H]1COCC[C@@H]1O 710861140 571797460 /nfs/dbraw/zinc/79/74/60/571797460.db2.gz MKOAIJWVSZGCID-VGMNWLOBSA-N 1 3 188.271 -0.679 10 0 ABAEHO C[C@H](N)[C@H](C)[NH2+][C@@H]1COCC[C@H]1O 710862780 571797513 /nfs/dbraw/zinc/79/75/13/571797513.db2.gz TZCUAWLDPRBBDR-RBXMUDONSA-N 1 3 188.271 -0.539 10 0 ABAEHO C[C@H](N)[C@H](C)[NH2+][C@H]1COCC[C@H]1O 710863111 571797808 /nfs/dbraw/zinc/79/78/08/571797808.db2.gz TZCUAWLDPRBBDR-XSPKLOCKSA-N 1 3 188.271 -0.539 10 0 ABAEHO C[C@H](C[NH3+])CN[C@@H]1COCC[C@H]1O 710861139 571798343 /nfs/dbraw/zinc/79/83/43/571798343.db2.gz MKOAIJWVSZGCID-IWSPIJDZSA-N 1 3 188.271 -0.679 10 0 ABAEHO CN[C@H](C)C[NH2+]C[C@@H](COC)OC 234437976 571798381 /nfs/dbraw/zinc/79/83/81/571798381.db2.gz BKHZMZJLRRVUOJ-BDAKNGLRSA-N 1 3 190.287 -0.155 10 0 ABAEHO C[C@H](N)[C@H](C)[NH2+][C@@H]1COCC[C@@H]1O 710862778 571798552 /nfs/dbraw/zinc/79/85/52/571798552.db2.gz TZCUAWLDPRBBDR-MAUMQABQSA-N 1 3 188.271 -0.539 10 0 ABAEHO COC(=O)[C@@H](CN)SCCC[NH3+] 301019157 571798695 /nfs/dbraw/zinc/79/86/95/571798695.db2.gz NDTDKCVJOQAQOT-ZCFIWIBFSA-N 1 3 192.284 -0.431 10 0 ABAEHO CN[C@H](C)C[NH2+]C[C@H](COC)OC 234438132 571798751 /nfs/dbraw/zinc/79/87/51/571798751.db2.gz BKHZMZJLRRVUOJ-RKDXNWHRSA-N 1 3 190.287 -0.155 10 0 ABAEHO C[N@H+](CC1CNC1)C(C)(C)CO 710874420 571799512 /nfs/dbraw/zinc/79/95/12/571799512.db2.gz JWWSBQFYDWERNU-UHFFFAOYSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[N@@H+](CC1CNC1)C(C)(C)CO 710874420 571799514 /nfs/dbraw/zinc/79/95/14/571799514.db2.gz JWWSBQFYDWERNU-UHFFFAOYSA-N 1 3 172.272 -0.092 10 0 ABAEHO COC(=O)[C@H](CN)SCCC[NH3+] 301019155 571800275 /nfs/dbraw/zinc/80/02/75/571800275.db2.gz NDTDKCVJOQAQOT-LURJTMIESA-N 1 3 192.284 -0.431 10 0 ABAEHO C[C@@H](N)C(=O)N(C)C[C@@H]1CC[N@H+](C)C1 70822491 571802480 /nfs/dbraw/zinc/80/24/80/571802480.db2.gz ZZEYBLUAZAUVSM-RKDXNWHRSA-N 1 3 199.298 -0.256 10 0 ABAEHO C[C@@H](N)C(=O)N(C)C[C@@H]1CC[N@@H+](C)C1 70822491 571802483 /nfs/dbraw/zinc/80/24/83/571802483.db2.gz ZZEYBLUAZAUVSM-RKDXNWHRSA-N 1 3 199.298 -0.256 10 0 ABAEHO C1CNC[C@@H]2CNCC[N@@H+]2C1 21378627 571802597 /nfs/dbraw/zinc/80/25/97/571802597.db2.gz OCLPXUZSJUDIPU-MRVPVSSYSA-N 1 3 155.245 -0.747 10 0 ABAEHO C1CNC[C@@H]2CNCC[N@H+]2C1 21378627 571802598 /nfs/dbraw/zinc/80/25/98/571802598.db2.gz OCLPXUZSJUDIPU-MRVPVSSYSA-N 1 3 155.245 -0.747 10 0 ABAEHO C[N@@H+]1CCc2ncnc(CN)c2C1 20388336 571803003 /nfs/dbraw/zinc/80/30/03/571803003.db2.gz UJAAKUCVRVOLMI-UHFFFAOYSA-N 1 3 178.239 -0.077 10 0 ABAEHO C[N@H+]1CCc2ncnc(CN)c2C1 20388336 571803010 /nfs/dbraw/zinc/80/30/10/571803010.db2.gz UJAAKUCVRVOLMI-UHFFFAOYSA-N 1 3 178.239 -0.077 10 0 ABAEHO C[C@@H](C[N@@H+](C)C[C@H](C)CN)C(N)=O 251049044 571803341 /nfs/dbraw/zinc/80/33/41/571803341.db2.gz AAZHCQYQZDGWLI-SFYZADRCSA-N 1 3 187.287 -0.366 10 0 ABAEHO C[C@@H](C[N@H+](C)C[C@H](C)CN)C(N)=O 251049044 571803345 /nfs/dbraw/zinc/80/33/45/571803345.db2.gz AAZHCQYQZDGWLI-SFYZADRCSA-N 1 3 187.287 -0.366 10 0 ABAEHO C[C@@H](CN(C)C[C@H](C)C[NH3+])C(N)=O 251049044 571803348 /nfs/dbraw/zinc/80/33/48/571803348.db2.gz AAZHCQYQZDGWLI-SFYZADRCSA-N 1 3 187.287 -0.366 10 0 ABAEHO C1CNC[C@H]2CNCC[N@@H+]2C1 21378630 571803482 /nfs/dbraw/zinc/80/34/82/571803482.db2.gz OCLPXUZSJUDIPU-QMMMGPOBSA-N 1 3 155.245 -0.747 10 0 ABAEHO C1CNC[C@H]2CNCC[N@H+]2C1 21378630 571803485 /nfs/dbraw/zinc/80/34/85/571803485.db2.gz OCLPXUZSJUDIPU-QMMMGPOBSA-N 1 3 155.245 -0.747 10 0 ABAEHO C[C@@H](N)C(=O)N(C)C[C@H]1CC[N@H+](C)C1 70822495 571803522 /nfs/dbraw/zinc/80/35/22/571803522.db2.gz 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C[C@@H](C[NH3+])CN(C)C[C@H](C)C(N)=O 251049045 571806141 /nfs/dbraw/zinc/80/61/41/571806141.db2.gz AAZHCQYQZDGWLI-YUMQZZPRSA-N 1 3 187.287 -0.366 10 0 ABAEHO COC(=O)[C@H](CN)SCC[NH3+] 301024648 571807511 /nfs/dbraw/zinc/80/75/11/571807511.db2.gz OVQNAPJFJJDNGC-YFKPBYRVSA-N 1 3 178.257 -0.821 10 0 ABAEHO COC[C@H](O)CN(C)[C@H](C)CC[NH3+] 251175864 571807598 /nfs/dbraw/zinc/80/75/98/571807598.db2.gz GCLNOQNBPAZYCQ-RKDXNWHRSA-N 1 3 190.287 -0.337 10 0 ABAEHO C[C@H](O)CN(C)C[C@H](C)C[NH3+] 251071158 571807778 /nfs/dbraw/zinc/80/77/78/571807778.db2.gz FLFBBFDNMZXUHO-SFYZADRCSA-N 1 3 160.261 -0.106 10 0 ABAEHO C[NH+](C)C[C@@H](O)CNC(C)(C)CO 37888287 571810739 /nfs/dbraw/zinc/81/07/39/571810739.db2.gz RSFRQNLUAJCLKV-QMMMGPOBSA-N 1 3 190.287 -0.731 10 0 ABAEHO CNC(=[NH2+])SCCN 3632851 571812238 /nfs/dbraw/zinc/81/22/38/571812238.db2.gz GAHPVJAEIDPDCX-UHFFFAOYSA-N 1 3 133.220 -0.168 10 0 ABAEHO CC1(CNCC2C[NH2+]C2)COC1 710914068 571813267 /nfs/dbraw/zinc/81/32/67/571813267.db2.gz 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CNC[C@H](O)C[N@@H+]1CC[C@H](C)C1 251630381 571819613 /nfs/dbraw/zinc/81/96/13/571819613.db2.gz IHOZBEHGZLAJKB-IUCAKERBSA-N 1 3 172.272 -0.092 10 0 ABAEHO CNC[C@H](O)C[N@H+]1CC[C@H](C)C1 251630381 571819616 /nfs/dbraw/zinc/81/96/16/571819616.db2.gz IHOZBEHGZLAJKB-IUCAKERBSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[NH2+]C[C@H](O)CN1CC[C@H](C)C1 251630381 571819619 /nfs/dbraw/zinc/81/96/19/571819619.db2.gz IHOZBEHGZLAJKB-IUCAKERBSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[NH2+][C@H]1CCN(C[C@H]2CCN2C)C1 712561769 571819702 /nfs/dbraw/zinc/81/97/02/571819702.db2.gz FDSKLBJGCTUDJJ-VHSXEESVSA-N 1 3 183.299 -0.016 10 0 ABAEHO C[NH2+][C@@H]1CCN(C[C@@H]2CCN2C)C1 712561770 571820022 /nfs/dbraw/zinc/82/00/22/571820022.db2.gz FDSKLBJGCTUDJJ-ZJUUUORDSA-N 1 3 183.299 -0.016 10 0 ABAEHO C[NH2+][C@@H]1CCN(C[C@H]2CCN2C)C1 712561767 571820209 /nfs/dbraw/zinc/82/02/09/571820209.db2.gz FDSKLBJGCTUDJJ-NXEZZACHSA-N 1 3 183.299 -0.016 10 0 ABAEHO OCCC[NH2+]C1CCNCC1 38040757 571824260 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234635452 571836867 /nfs/dbraw/zinc/83/68/67/571836867.db2.gz TVTNRCLWNJUEJM-SECBINFHSA-N 1 3 189.303 -0.499 10 0 ABAEHO COCCN(C)CCN[C@H](C)C[NH3+] 234635452 571836870 /nfs/dbraw/zinc/83/68/70/571836870.db2.gz TVTNRCLWNJUEJM-SECBINFHSA-N 1 3 189.303 -0.499 10 0 ABAEHO NC[C@@]1(CF)CC[NH2+]C1 38233869 571837341 /nfs/dbraw/zinc/83/73/41/571837341.db2.gz VUEBHWKQKMZJMJ-LURJTMIESA-N 1 3 132.182 -0.106 10 0 ABAEHO [NH3+]CC1CN([C@H]2CCCNC(=O)C2)C1 712567600 571838915 /nfs/dbraw/zinc/83/89/15/571838915.db2.gz QTGOZJLJORVITO-VIFPVBQESA-N 1 3 197.282 -0.454 10 0 ABAEHO C[C@@H]1CN(C[C@@H]2CCN2C)CC[NH2+]1 712569869 571838969 /nfs/dbraw/zinc/83/89/69/571838969.db2.gz MSBVPJWVAPAVLE-ZJUUUORDSA-N 1 3 183.299 -0.016 10 0 ABAEHO COC[C@H](CN)[NH2+]C[C@@H]1CCN1C 712572054 571838999 /nfs/dbraw/zinc/83/89/99/571838999.db2.gz MFDNHQFTCIQJFX-IUCAKERBSA-N 1 3 187.287 -0.746 10 0 ABAEHO [NH3+][C@H]1CC[C@H]2[C@@H](O)CCN2C1 38251045 571839051 /nfs/dbraw/zinc/83/90/51/571839051.db2.gz FUEOWQNIWDQPQO-FXQIFTODSA-N 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31994406 571897318 /nfs/dbraw/zinc/89/73/18/571897318.db2.gz VIRAOYHOCKBNGC-VIFPVBQESA-N 1 3 171.288 -0.158 10 0 ABAEHO CCc1nc(CN)c(C[NH3+])[nH]1 39132779 571900383 /nfs/dbraw/zinc/90/03/83/571900383.db2.gz DDOVWGSWOMZREH-UHFFFAOYSA-N 1 3 154.217 -0.111 10 0 ABAEHO COC[C@@H](CCC[NH3+])NC1COC1 234710424 571903016 /nfs/dbraw/zinc/90/30/16/571903016.db2.gz SYNZLISNBGKAGA-MRVPVSSYSA-N 1 3 188.271 -0.271 10 0 ABAEHO C[C@H](CC[NH3+])NCCn1cncn1 235440493 571904343 /nfs/dbraw/zinc/90/43/43/571904343.db2.gz CEFKHRYHHXOWPI-MRVPVSSYSA-N 1 3 183.259 -0.395 10 0 ABAEHO [NH3+][C@H]1CC[C@@H]2C[C@@H](O)CN2C1 39184721 571905275 /nfs/dbraw/zinc/90/52/75/571905275.db2.gz COQLLJCMMUBTKT-XLPZGREQSA-N 1 3 156.229 -0.457 10 0 ABAEHO C[C@H](C(N)=O)N(C)C[C@H]1CC[C@H]([NH3+])C1 711151613 571905207 /nfs/dbraw/zinc/90/52/07/571905207.db2.gz SHOHUVRUGYXLJP-VGMNWLOBSA-N 1 3 199.298 -0.081 10 0 ABAEHO C[C@H](CCN)[N@@H+]1CC[C@@H](C(N)=O)C1 235437810 571908200 /nfs/dbraw/zinc/90/82/00/571908200.db2.gz MDKZVWHXJFMKMY-HTQZYQBOSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@H](CCN)[N@H+]1CC[C@@H](C(N)=O)C1 235437810 571908203 /nfs/dbraw/zinc/90/82/03/571908203.db2.gz MDKZVWHXJFMKMY-HTQZYQBOSA-N 1 3 185.271 -0.469 10 0 ABAEHO CNC(=O)[C@H](C)CN(C)CCC[NH3+] 234374730 571908714 /nfs/dbraw/zinc/90/87/14/571908714.db2.gz RTOVHENIVNRIOC-MRVPVSSYSA-N 1 3 187.287 -0.351 10 0 ABAEHO C[C@H](CCN)[N@@H+]1CC[C@@](C)(C(N)=O)C1 235437874 571909491 /nfs/dbraw/zinc/90/94/91/571909491.db2.gz XQRHJCJKAWETKB-PSASIEDQSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H](CCN)[N@H+]1CC[C@@](C)(C(N)=O)C1 235437874 571909493 /nfs/dbraw/zinc/90/94/93/571909493.db2.gz XQRHJCJKAWETKB-PSASIEDQSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H](C[NH3+])NCCN1CCOCC1 235451426 571911191 /nfs/dbraw/zinc/91/11/91/571911191.db2.gz WEWPURCNUNSZBD-SECBINFHSA-N 1 3 187.287 -0.745 10 0 ABAEHO C[C@H](C[NH3+])NCC(C)(C)CO 235449457 571911630 /nfs/dbraw/zinc/91/16/30/571911630.db2.gz WLMZPOXMATUSQV-SSDOTTSWSA-N 1 3 160.261 -0.058 10 0 ABAEHO C[C@H](C[NH3+])NCCn1ccnc1 235452641 571911814 /nfs/dbraw/zinc/91/18/14/571911814.db2.gz XNJHICHSTCEJPJ-MRVPVSSYSA-N 1 3 168.244 -0.180 10 0 ABAEHO C[C@H](C[NH3+])NC[C@@H](O)C1CC1 235453017 571911927 /nfs/dbraw/zinc/91/19/27/571911927.db2.gz ISODPEPTWAVAFF-HTRCEHHLSA-N 1 3 158.245 -0.306 10 0 ABAEHO C[C@H](CN)C[N@@H+]1CC[C@@H](C(N)=O)C1 235455254 571912480 /nfs/dbraw/zinc/91/24/80/571912480.db2.gz XKZLLMCEJOTYBH-HTQZYQBOSA-N 1 3 185.271 -0.612 10 0 ABAEHO C[C@H](CN)C[N@H+]1CC[C@@H](C(N)=O)C1 235455254 571912484 /nfs/dbraw/zinc/91/24/84/571912484.db2.gz XKZLLMCEJOTYBH-HTQZYQBOSA-N 1 3 185.271 -0.612 10 0 ABAEHO C[C@H](CNCCC[NH3+])n1cncn1 235453709 571912581 /nfs/dbraw/zinc/91/25/81/571912581.db2.gz BEYHDDWEQQHBPJ-MRVPVSSYSA-N 1 3 183.259 -0.223 10 0 ABAEHO C[C@H](C[NH2+]CCCN)n1cncn1 235453709 571912585 /nfs/dbraw/zinc/91/25/85/571912585.db2.gz BEYHDDWEQQHBPJ-MRVPVSSYSA-N 1 3 183.259 -0.223 10 0 ABAEHO C[C@H](C[NH3+])NCC1(CO)CC1 235449772 571912776 /nfs/dbraw/zinc/91/27/76/571912776.db2.gz LVMKNWCGIKQPTL-SSDOTTSWSA-N 1 3 158.245 -0.304 10 0 ABAEHO C[C@H](C[NH3+])NCC1(O)CCOCC1 235449958 571912808 /nfs/dbraw/zinc/91/28/08/571912808.db2.gz IZQQOHDNSGQBOU-MRVPVSSYSA-N 1 3 188.271 -0.535 10 0 ABAEHO C[C@H](CN)[NH2+]CCc1nccn1C 235452449 571912949 /nfs/dbraw/zinc/91/29/49/571912949.db2.gz ITQVFJLMRNVGFQ-MRVPVSSYSA-N 1 3 182.271 -0.101 10 0 ABAEHO C[C@H](C[NH3+])NCCc1nccn1C 235452449 571912951 /nfs/dbraw/zinc/91/29/51/571912951.db2.gz ITQVFJLMRNVGFQ-MRVPVSSYSA-N 1 3 182.271 -0.101 10 0 ABAEHO C[C@H](C[NH3+])NC[C@H](O)C1CC1 235453931 571913177 /nfs/dbraw/zinc/91/31/77/571913177.db2.gz ISODPEPTWAVAFF-SVRRBLITSA-N 1 3 158.245 -0.306 10 0 ABAEHO C[C@H](C[NH3+])NCCc1c[nH]cn1 235452341 571913223 /nfs/dbraw/zinc/91/32/23/571913223.db2.gz HUGYCJPRPGFKLD-SSDOTTSWSA-N 1 3 168.244 -0.111 10 0 ABAEHO C[C@H](CN)C[N@@H+]1CC[C@@](C)(C(N)=O)C1 235455322 571913232 /nfs/dbraw/zinc/91/32/32/571913232.db2.gz OGBQQMGUYCLDPA-PSASIEDQSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@H](CN)C[N@H+]1CC[C@@](C)(C(N)=O)C1 235455322 571913236 /nfs/dbraw/zinc/91/32/36/571913236.db2.gz OGBQQMGUYCLDPA-PSASIEDQSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@H](CN)[NH2+]C[C@H](O)C(F)F 235453921 571913961 /nfs/dbraw/zinc/91/39/61/571913961.db2.gz PTUQEWGXBDAQCL-UHNVWZDZSA-N 1 3 168.187 -0.451 10 0 ABAEHO C[C@H](CN)[NH2+]C[C@@H](O)C(F)F 235452997 571914016 /nfs/dbraw/zinc/91/40/16/571914016.db2.gz PTUQEWGXBDAQCL-RFZPGFLSSA-N 1 3 168.187 -0.451 10 0 ABAEHO C[C@H](CN)[NH2+]CCCc1nc[nH]n1 235451212 571914236 /nfs/dbraw/zinc/91/42/36/571914236.db2.gz QJWJZFQDFRAKHB-SSDOTTSWSA-N 1 3 183.259 -0.326 10 0 ABAEHO C[C@H](CN)[NH2+]CCc1ncc[nH]1 235452434 571914439 /nfs/dbraw/zinc/91/44/39/571914439.db2.gz CVHLDXIUYBEHPQ-SSDOTTSWSA-N 1 3 168.244 -0.111 10 0 ABAEHO C[C@H](C[NH3+])NCCc1ncc[nH]1 235452434 571914442 /nfs/dbraw/zinc/91/44/42/571914442.db2.gz CVHLDXIUYBEHPQ-SSDOTTSWSA-N 1 3 168.244 -0.111 10 0 ABAEHO C[C@H](C[NH3+])NCCc1nnc[nH]1 235452505 571914530 /nfs/dbraw/zinc/91/45/30/571914530.db2.gz BIQMKTUMVCCYQU-ZCFIWIBFSA-N 1 3 169.232 -0.716 10 0 ABAEHO C[C@H](CN)[NH2+]CCc1nnc[nH]1 235452505 571914531 /nfs/dbraw/zinc/91/45/31/571914531.db2.gz BIQMKTUMVCCYQU-ZCFIWIBFSA-N 1 3 169.232 -0.716 10 0 ABAEHO C[C@H](CN)[NH2+][C@H](C)CN(C)C 235461465 571916236 /nfs/dbraw/zinc/91/62/36/571916236.db2.gz FOXBBQIMQQBHPV-HTQZYQBOSA-N 1 3 159.277 -0.127 10 0 ABAEHO C[C@@H](CN(C)C)[NH2+][C@H](C)CN 235458613 571917716 /nfs/dbraw/zinc/91/77/16/571917716.db2.gz FOXBBQIMQQBHPV-SFYZADRCSA-N 1 3 159.277 -0.127 10 0 ABAEHO CNCC[NH2+]CCn1cccn1 234382029 571918081 /nfs/dbraw/zinc/91/80/81/571918081.db2.gz SWNIBHFZNXDVGZ-UHFFFAOYSA-N 1 3 168.244 -0.308 10 0 ABAEHO NCP(CN)C[NH3+] 39273537 571920046 /nfs/dbraw/zinc/92/00/46/571920046.db2.gz HUXMFBPBMLAIMO-UHFFFAOYSA-N 1 3 121.124 -0.783 10 0 ABAEHO C[C@@H](N)C1([NH3+])CC1 113417503 571922226 /nfs/dbraw/zinc/92/22/26/571922226.db2.gz XKLLOALELYOMOD-SCSAIBSYSA-N 1 3 100.165 -0.175 10 0 ABAEHO C[C@@H](CO)NCCC[NH+](C)C 125718810 571925564 /nfs/dbraw/zinc/92/55/64/571925564.db2.gz ILGQQXAGHHZFTD-QMMMGPOBSA-N 1 3 160.261 -0.092 10 0 ABAEHO CN(C)CC[C@@H]([NH3+])Cc1nncn1C 689392592 571936997 /nfs/dbraw/zinc/93/69/97/571936997.db2.gz QVFXQBISBBKMMD-MRVPVSSYSA-N 1 3 197.286 -0.363 10 0 ABAEHO Cn1cnnc1C[C@H](N)CC[NH+](C)C 689392592 571937003 /nfs/dbraw/zinc/93/70/03/571937003.db2.gz QVFXQBISBBKMMD-MRVPVSSYSA-N 1 3 197.286 -0.363 10 0 ABAEHO CN(C)CC[C@H]([NH3+])Cc1nncn1C 689392593 571937382 /nfs/dbraw/zinc/93/73/82/571937382.db2.gz QVFXQBISBBKMMD-QMMMGPOBSA-N 1 3 197.286 -0.363 10 0 ABAEHO Cn1cnnc1C[C@@H](N)CC[NH+](C)C 689392593 571937386 /nfs/dbraw/zinc/93/73/86/571937386.db2.gz QVFXQBISBBKMMD-QMMMGPOBSA-N 1 3 197.286 -0.363 10 0 ABAEHO [NH3+]CCCN[C@@H]1CC(=O)N2CCC[C@H]12 300805673 571939175 /nfs/dbraw/zinc/93/91/75/571939175.db2.gz GIFLENIMJCCJKD-RKDXNWHRSA-N 1 3 197.282 -0.312 10 0 ABAEHO [NH3+]CCCN[C@H]1CC(=O)N2CCC[C@@H]12 300805669 571939263 /nfs/dbraw/zinc/93/92/63/571939263.db2.gz GIFLENIMJCCJKD-IUCAKERBSA-N 1 3 197.282 -0.312 10 0 ABAEHO [NH3+]CCCN[C@H]1CC(=O)N2CCC[C@H]12 300805666 571939320 /nfs/dbraw/zinc/93/93/20/571939320.db2.gz GIFLENIMJCCJKD-DTWKUNHWSA-N 1 3 197.282 -0.312 10 0 ABAEHO [NH3+]CCCN[C@@H]1CC(=O)N2CCC[C@@H]12 300805661 571939779 /nfs/dbraw/zinc/93/97/79/571939779.db2.gz GIFLENIMJCCJKD-BDAKNGLRSA-N 1 3 197.282 -0.312 10 0 ABAEHO C[C@@H]([NH3+])CCC[C@H](N)C(N)=O 39135537 571945961 /nfs/dbraw/zinc/94/59/61/571945961.db2.gz PNAYFMXQUISUAE-RITPCOANSA-N 1 3 159.233 -0.684 10 0 ABAEHO COC[C@H](CCC[NH3+])NC1COC1 234777373 571946256 /nfs/dbraw/zinc/94/62/56/571946256.db2.gz SYNZLISNBGKAGA-QMMMGPOBSA-N 1 3 188.271 -0.271 10 0 ABAEHO C[C@@H]([NH3+])CCC[C@@H](N)C(N)=O 39135539 571946525 /nfs/dbraw/zinc/94/65/25/571946525.db2.gz PNAYFMXQUISUAE-PHDIDXHHSA-N 1 3 159.233 -0.684 10 0 ABAEHO COC[C@@H](CNC1CC([NH3+])C1)OC 234774472 571946891 /nfs/dbraw/zinc/94/68/91/571946891.db2.gz ZRYHXFHMTCMNOV-AMDVSUOASA-N 1 3 188.271 -0.273 10 0 ABAEHO C[C@H]([NH3+])CCC[C@H](N)C(N)=O 39135536 571947136 /nfs/dbraw/zinc/94/71/36/571947136.db2.gz PNAYFMXQUISUAE-WDSKDSINSA-N 1 3 159.233 -0.684 10 0 ABAEHO CCOC(=O)CC[C@@H](N)C[NH3+] 39135660 571947472 /nfs/dbraw/zinc/94/74/72/571947472.db2.gz ZDDJPXOHNDIRDJ-ZCFIWIBFSA-N 1 3 160.217 -0.384 10 0 ABAEHO C[C@H]([NH3+])CCC[C@@H](N)C(N)=O 39135538 571947582 /nfs/dbraw/zinc/94/75/82/571947582.db2.gz PNAYFMXQUISUAE-NTSWFWBYSA-N 1 3 159.233 -0.684 10 0 ABAEHO CCOC(=O)CC[C@H](N)C[NH3+] 39135659 571947618 /nfs/dbraw/zinc/94/76/18/571947618.db2.gz ZDDJPXOHNDIRDJ-LURJTMIESA-N 1 3 160.217 -0.384 10 0 ABAEHO NCN1CCC(C[NH3+])CC1 39079139 571952053 /nfs/dbraw/zinc/95/20/53/571952053.db2.gz GGAIXWANWQSLQM-UHFFFAOYSA-N 1 3 143.234 -0.427 10 0 ABAEHO COC(=O)[C@H](O)CC1CCC[N+]1=O 687757223 571953808 /nfs/dbraw/zinc/95/38/08/571953808.db2.gz WVNZVHLUIQBLJO-RNFRBKRXSA-N 1 3 187.195 -0.346 10 0 ABAEHO CNC(=O)CCN1CC[C@@H]([C@@H](C)[NH3+])C1 160611736 571954679 /nfs/dbraw/zinc/95/46/79/571954679.db2.gz XRCPIEFUXHHABA-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO COC(=O)[C@H](O)CC1CCC[N+]1=O 687757222 571955066 /nfs/dbraw/zinc/95/50/66/571955066.db2.gz WVNZVHLUIQBLJO-NKWVEPMBSA-N 1 3 187.195 -0.346 10 0 ABAEHO NCc1cncc(N2CC[NH2+]CC2)n1 401618388 571957249 /nfs/dbraw/zinc/95/72/49/571957249.db2.gz ORIHWHCLVUYMDG-UHFFFAOYSA-N 1 3 193.254 -0.655 10 0 ABAEHO COC[C@@H](CNCCC[NH3+])OC 234790868 571960467 /nfs/dbraw/zinc/96/04/67/571960467.db2.gz JNFLOMACVADBDM-MRVPVSSYSA-N 1 3 176.260 -0.414 10 0 ABAEHO COC[C@@H](C[NH2+]CC(C)(C)N)OC 234781955 571958643 /nfs/dbraw/zinc/95/86/43/571958643.db2.gz SQNLAYSWODMMPK-MRVPVSSYSA-N 1 3 190.287 -0.025 10 0 ABAEHO CN1CCC[C@H](N2C[C@H]([NH3+])CC2=O)C1 40716102 571960403 /nfs/dbraw/zinc/96/04/03/571960403.db2.gz DUFXEORUVDLVQL-BDAKNGLRSA-N 1 3 197.282 -0.360 10 0 ABAEHO CN1CCC[C@@H](N2C[C@H]([NH3+])CC2=O)C1 40716103 571962253 /nfs/dbraw/zinc/96/22/53/571962253.db2.gz DUFXEORUVDLVQL-RKDXNWHRSA-N 1 3 197.282 -0.360 10 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/nfs/dbraw/zinc/96/41/82/571964182.db2.gz BIQDYOUEOCRWLX-BDAKNGLRSA-N 1 3 190.262 -0.013 10 0 ABAEHO N[C@H](CO)CC[N@H+]1CC[C@H](CF)C1 711417016 571964183 /nfs/dbraw/zinc/96/41/83/571964183.db2.gz BIQDYOUEOCRWLX-BDAKNGLRSA-N 1 3 190.262 -0.013 10 0 ABAEHO CC1(C)C[NH2+]CC[C@H]1NCCC(N)=O 300823707 571964493 /nfs/dbraw/zinc/96/44/93/571964493.db2.gz JDQDNKCYOBKAMH-MRVPVSSYSA-N 1 3 199.298 -0.161 10 0 ABAEHO CC1(C)CNCC[C@H]1[NH2+]CCC(N)=O 300823707 571964494 /nfs/dbraw/zinc/96/44/94/571964494.db2.gz JDQDNKCYOBKAMH-MRVPVSSYSA-N 1 3 199.298 -0.161 10 0 ABAEHO CC1(C)C[NH2+]CC[C@@H]1NCCC(N)=O 300823711 571965904 /nfs/dbraw/zinc/96/59/04/571965904.db2.gz JDQDNKCYOBKAMH-QMMMGPOBSA-N 1 3 199.298 -0.161 10 0 ABAEHO CC1(C)CNCC[C@@H]1[NH2+]CCC(N)=O 300823711 571965907 /nfs/dbraw/zinc/96/59/07/571965907.db2.gz JDQDNKCYOBKAMH-QMMMGPOBSA-N 1 3 199.298 -0.161 10 0 ABAEHO CN(C)CC[C@H]1C[NH+]=CN1 40973742 571968367 /nfs/dbraw/zinc/96/83/67/571968367.db2.gz UPXOZTUPWHEDIP-ZETCQYMHSA-N 1 3 141.218 -0.062 10 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/nfs/dbraw/zinc/97/00/61/571970061.db2.gz MQZWPTYUPIONEN-IUCAKERBSA-N 1 3 188.271 -0.583 10 0 ABAEHO C[C@H]([C@H](O)CN)[N@H+]1CC[C@@H](CF)C1 711442231 571971582 /nfs/dbraw/zinc/97/15/82/571971582.db2.gz JHBPVLYFKLDAEP-HRDYMLBCSA-N 1 3 190.262 -0.014 10 0 ABAEHO C[C@H]([C@H](O)C[NH3+])N1CC[C@@H](CF)C1 711442231 571971586 /nfs/dbraw/zinc/97/15/86/571971586.db2.gz JHBPVLYFKLDAEP-HRDYMLBCSA-N 1 3 190.262 -0.014 10 0 ABAEHO C[C@H]([C@H](O)CN)[N@@H+]1CC[C@@H](CF)C1 711442231 571971579 /nfs/dbraw/zinc/97/15/79/571971579.db2.gz JHBPVLYFKLDAEP-HRDYMLBCSA-N 1 3 190.262 -0.014 10 0 ABAEHO C[C@H]([C@H](O)CN)[N@@H+]1CC[C@H](CF)C1 711442233 571972306 /nfs/dbraw/zinc/97/23/06/571972306.db2.gz JHBPVLYFKLDAEP-IWSPIJDZSA-N 1 3 190.262 -0.014 10 0 ABAEHO C[C@H]([C@H](O)CN)[N@H+]1CC[C@H](CF)C1 711442233 571972311 /nfs/dbraw/zinc/97/23/11/571972311.db2.gz JHBPVLYFKLDAEP-IWSPIJDZSA-N 1 3 190.262 -0.014 10 0 ABAEHO C[C@H]([C@H](O)C[NH3+])N1CC[C@H](CF)C1 711442233 571972313 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572037352 /nfs/dbraw/zinc/03/73/52/572037352.db2.gz UWJUZIPNPUOPED-UHFFFAOYSA-N 1 3 199.298 -0.064 10 0 ABAEHO CCN(CCCC[NH3+])CC(=O)NC 36127761 572037419 /nfs/dbraw/zinc/03/74/19/572037419.db2.gz FCKLBKIBQFCJIB-UHFFFAOYSA-N 1 3 187.287 -0.207 10 0 ABAEHO CNC(=O)C1CCN(CCC[NH3+])CC1 36128615 572037516 /nfs/dbraw/zinc/03/75/16/572037516.db2.gz OYGIZJRGRLDDAX-UHFFFAOYSA-N 1 3 199.298 -0.207 10 0 ABAEHO CCN1CC[C@H](N(C)C(N)=[NH2+])C1 334138448 572043937 /nfs/dbraw/zinc/04/39/37/572043937.db2.gz CTTSRCWMQOLAHU-ZETCQYMHSA-N 1 3 170.260 -0.094 10 0 ABAEHO C[C@H]1C[NH2+]C[C@H]1C(=O)NCCN(C)C 82558703 572046557 /nfs/dbraw/zinc/04/65/57/572046557.db2.gz WXOZZZQWXKSGMB-DTWKUNHWSA-N 1 3 199.298 -0.480 10 0 ABAEHO CNCC(=O)N1CCC([NH+](C)C)CC1 36192249 572046913 /nfs/dbraw/zinc/04/69/13/572046913.db2.gz YAZCQNTWSGOJAG-UHFFFAOYSA-N 1 3 199.298 -0.242 10 0 ABAEHO CN(C)CCN(C)CC(N)=[NH2+] 82542063 572052566 /nfs/dbraw/zinc/05/25/66/572052566.db2.gz QPTYWPPNYCOPMG-UHFFFAOYSA-N 1 3 158.249 -0.584 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@@H]1C(=O)NCCN(C)C 82558700 572047374 /nfs/dbraw/zinc/04/73/74/572047374.db2.gz WXOZZZQWXKSGMB-BDAKNGLRSA-N 1 3 199.298 -0.480 10 0 ABAEHO C[C@@H]1N=C(N(C)C)NC(N(C)C)=[NH+]1 34016942 572047446 /nfs/dbraw/zinc/04/74/46/572047446.db2.gz ZQOBZDXXWNNRQH-UHFFFAOYSA-N 1 3 183.259 -0.229 10 0 ABAEHO C[C@H]1N=C(N(C)C)NC(N(C)C)=[NH+]1 34016942 572047449 /nfs/dbraw/zinc/04/74/49/572047449.db2.gz ZQOBZDXXWNNRQH-UHFFFAOYSA-N 1 3 183.259 -0.229 10 0 ABAEHO C[C@H]1C[NH2+]C[C@@H]1C(=O)NCCN(C)C 82558701 572047476 /nfs/dbraw/zinc/04/74/76/572047476.db2.gz WXOZZZQWXKSGMB-IUCAKERBSA-N 1 3 199.298 -0.480 10 0 ABAEHO CNC(=O)CCN(C)CC[C@H](C)[NH3+] 220077387 572050643 /nfs/dbraw/zinc/05/06/43/572050643.db2.gz KQXLWLKRHZAKTC-QMMMGPOBSA-N 1 3 187.287 -0.208 10 0 ABAEHO C[C@H]([NH3+])CC(=O)N(C)CCN(C)C 82541520 572052245 /nfs/dbraw/zinc/05/22/45/572052245.db2.gz RPBDRZBZPGGVPX-QMMMGPOBSA-N 1 3 187.287 -0.256 10 0 ABAEHO C[C@H](C(N)=[NH2+])N(C)CCN(C)C 82542047 572052272 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C[C@H]([NH3+])CN(C)CCN(C)C 82540892 572053324 /nfs/dbraw/zinc/05/33/24/572053324.db2.gz MSMSBFRZTADTPI-QMMMGPOBSA-N 1 3 159.277 -0.173 10 0 ABAEHO C[NH2+]C[C@H](O)CN(C)CCN(C)C 82540441 572053718 /nfs/dbraw/zinc/05/37/18/572053718.db2.gz QWBOOBNQNXTRTA-VIFPVBQESA-N 1 3 189.303 -0.940 10 0 ABAEHO C[C@H](C[N@H+](C)C1CCNCC1)C(N)=O 36300867 572053958 /nfs/dbraw/zinc/05/39/58/572053958.db2.gz KPNIPJZRBUZTJI-MRVPVSSYSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@H](C[N@@H+](C)C1CCNCC1)C(N)=O 36300867 572053960 /nfs/dbraw/zinc/05/39/60/572053960.db2.gz KPNIPJZRBUZTJI-MRVPVSSYSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@H](CN(C)C1CC[NH2+]CC1)C(N)=O 36300867 572053961 /nfs/dbraw/zinc/05/39/61/572053961.db2.gz KPNIPJZRBUZTJI-MRVPVSSYSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN(CCC(N)=O)C1CC[NH2+]CC1 36301527 572054307 /nfs/dbraw/zinc/05/43/07/572054307.db2.gz XDGUCTIFJRSBLU-UHFFFAOYSA-N 1 3 185.271 -0.454 10 0 ABAEHO O[C@@]1(CNc2ccncc2)CC[NH2+]C1 687706531 572054045 /nfs/dbraw/zinc/05/40/45/572054045.db2.gz 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187.287 -0.079 10 0 ABAEHO CCC[N@H+](CCCN)CCC(N)=O 36925690 572076380 /nfs/dbraw/zinc/07/63/80/572076380.db2.gz NYTHFOFAIUNRLH-UHFFFAOYSA-N 1 3 187.287 -0.077 10 0 ABAEHO CCC[N@@H+](CCCN)CCC(N)=O 36925690 572076382 /nfs/dbraw/zinc/07/63/82/572076382.db2.gz NYTHFOFAIUNRLH-UHFFFAOYSA-N 1 3 187.287 -0.077 10 0 ABAEHO CCCN(CCC[NH3+])CCC(N)=O 36925690 572076386 /nfs/dbraw/zinc/07/63/86/572076386.db2.gz NYTHFOFAIUNRLH-UHFFFAOYSA-N 1 3 187.287 -0.077 10 0 ABAEHO C[C@H](C[NH3+])CN1CCC[C@H](C(N)=O)C1 36986740 572076687 /nfs/dbraw/zinc/07/66/87/572076687.db2.gz ZQFQPKLSLHBDDB-BDAKNGLRSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@H](CN)C[N@@H+]1CCC[C@H](C(N)=O)C1 36986740 572076680 /nfs/dbraw/zinc/07/66/80/572076680.db2.gz ZQFQPKLSLHBDDB-BDAKNGLRSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@H](CN)C[N@H+]1CCC[C@H](C(N)=O)C1 36986740 572076684 /nfs/dbraw/zinc/07/66/84/572076684.db2.gz ZQFQPKLSLHBDDB-BDAKNGLRSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@H](C[NH3+])CN1CCC(C(N)=O)CC1 36986752 572078098 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199.298 -0.079 10 0 ABAEHO CCN(C[C@@H](O)C[NH3+])C1CC1 37079805 572080523 /nfs/dbraw/zinc/08/05/23/572080523.db2.gz QJDHVTQXRPNYQH-QMMMGPOBSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC[N@H+](C[C@@H](O)CN)C1CC1 37079805 572080526 /nfs/dbraw/zinc/08/05/26/572080526.db2.gz QJDHVTQXRPNYQH-QMMMGPOBSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC[N@@H+](C[C@@H](O)CN)C1CC1 37079805 572080528 /nfs/dbraw/zinc/08/05/28/572080528.db2.gz QJDHVTQXRPNYQH-QMMMGPOBSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]([NH3+])[C@H]1CCCN(CCC(N)=O)C1 82645488 572080947 /nfs/dbraw/zinc/08/09/47/572080947.db2.gz JJFNJEPWSAHYEA-IUCAKERBSA-N 1 3 199.298 -0.079 10 0 ABAEHO CN(CCC[NH3+])C(=O)CN1CCCC1 37049739 572081118 /nfs/dbraw/zinc/08/11/18/572081118.db2.gz SVPDFKJPHFVKMI-UHFFFAOYSA-N 1 3 199.298 -0.111 10 0 ABAEHO CNC(=O)CCCN1CC[C@H](C[NH3+])C1 82672940 572081864 /nfs/dbraw/zinc/08/18/64/572081864.db2.gz IDRSVRKJBYKXQI-SECBINFHSA-N 1 3 199.298 -0.207 10 0 ABAEHO [NH3+]CCCN[C@H]1CCCNC(=O)C1 82667568 572082155 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/nfs/dbraw/zinc/08/97/47/572089747.db2.gz NAOVEXQBWRTHCQ-UHFFFAOYSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN(CC(N)=O)CC1CC([NH3+])C1 84984720 572089761 /nfs/dbraw/zinc/08/97/61/572089761.db2.gz DDAYLPFLWQRPRJ-UHFFFAOYSA-N 1 3 171.244 -0.859 10 0 ABAEHO CCN(C)CCNC(=O)CC1C[NH2+]C1 82738494 572092262 /nfs/dbraw/zinc/09/22/62/572092262.db2.gz CASXGULRLUDDIP-UHFFFAOYSA-N 1 3 199.298 -0.336 10 0 ABAEHO C[C@@H]1COCC[C@]1(C[NH3+])NCCO 300932753 572091948 /nfs/dbraw/zinc/09/19/48/572091948.db2.gz DBPPRZKZDJNUFD-RKDXNWHRSA-N 1 3 188.271 -0.678 10 0 ABAEHO C[C@H]1COCC[C@@]1(C[NH3+])NCCO 300932750 572092297 /nfs/dbraw/zinc/09/22/97/572092297.db2.gz DBPPRZKZDJNUFD-IUCAKERBSA-N 1 3 188.271 -0.678 10 0 ABAEHO C[C@@H](C[NH3+])NCC1(CO)CC1 235127153 572093006 /nfs/dbraw/zinc/09/30/06/572093006.db2.gz LVMKNWCGIKQPTL-ZETCQYMHSA-N 1 3 158.245 -0.304 10 0 ABAEHO C[C@H]1COCC[C@]1(C[NH3+])NCCO 300932747 572093898 /nfs/dbraw/zinc/09/38/98/572093898.db2.gz DBPPRZKZDJNUFD-DTWKUNHWSA-N 1 3 188.271 -0.678 10 0 ABAEHO C[C@@H]1COCC[C@@]1(C[NH3+])NCCO 300932743 572094089 /nfs/dbraw/zinc/09/40/89/572094089.db2.gz DBPPRZKZDJNUFD-BDAKNGLRSA-N 1 3 188.271 -0.678 10 0 ABAEHO C[C@@H](C[NH3+])NCC1(O)CCOCC1 235127683 572097374 /nfs/dbraw/zinc/09/73/74/572097374.db2.gz IZQQOHDNSGQBOU-QMMMGPOBSA-N 1 3 188.271 -0.535 10 0 ABAEHO C[C@@H](CN)[NH2+]CCCc1nc[nH]n1 235130260 572099025 /nfs/dbraw/zinc/09/90/25/572099025.db2.gz QJWJZFQDFRAKHB-ZETCQYMHSA-N 1 3 183.259 -0.326 10 0 ABAEHO C[C@@H](C[NH3+])NCCN1CCOCC1 235130895 572101214 /nfs/dbraw/zinc/10/12/14/572101214.db2.gz WEWPURCNUNSZBD-VIFPVBQESA-N 1 3 187.287 -0.745 10 0 ABAEHO C[C@@H](C[NH3+])NC[C@H](O)C1CC1 235135937 572102434 /nfs/dbraw/zinc/10/24/34/572102434.db2.gz ISODPEPTWAVAFF-XPUUQOCRSA-N 1 3 158.245 -0.306 10 0 ABAEHO C[C@@H](CN)[NH2+]C[C@H](O)C(F)F 235135906 572102642 /nfs/dbraw/zinc/10/26/42/572102642.db2.gz PTUQEWGXBDAQCL-WHFBIAKZSA-N 1 3 168.187 -0.451 10 0 ABAEHO C[N@H+](C[C@@H](O)CN)[C@@H]1CCSC1 37174752 572103925 /nfs/dbraw/zinc/10/39/25/572103925.db2.gz QRYXOBCCKHAMSL-SFYZADRCSA-N 1 3 190.312 -0.257 10 0 ABAEHO C[N@@H+](C[C@@H](O)CN)[C@@H]1CCSC1 37174752 572103926 /nfs/dbraw/zinc/10/39/26/572103926.db2.gz QRYXOBCCKHAMSL-SFYZADRCSA-N 1 3 190.312 -0.257 10 0 ABAEHO C[N@H+](C[C@H](O)CN)[C@@H]1CCSC1 37174751 572104030 /nfs/dbraw/zinc/10/40/30/572104030.db2.gz QRYXOBCCKHAMSL-HTQZYQBOSA-N 1 3 190.312 -0.257 10 0 ABAEHO C[N@@H+](C[C@H](O)CN)[C@@H]1CCSC1 37174751 572104032 /nfs/dbraw/zinc/10/40/32/572104032.db2.gz QRYXOBCCKHAMSL-HTQZYQBOSA-N 1 3 190.312 -0.257 10 0 ABAEHO C[C@@H](CN(C)CCC[NH3+])C(N)=O 37226979 572107165 /nfs/dbraw/zinc/10/71/65/572107165.db2.gz VEYHFFGWMXOUBJ-ZETCQYMHSA-N 1 3 173.260 -0.612 10 0 ABAEHO CNC(=O)CN(C)CCCC[NH3+] 37270113 572107308 /nfs/dbraw/zinc/10/73/08/572107308.db2.gz VVYMUPDRKLFQIU-UHFFFAOYSA-N 1 3 173.260 -0.597 10 0 ABAEHO CN(CCCC[NH3+])CC(=O)N(C)C 37270248 572107449 /nfs/dbraw/zinc/10/74/49/572107449.db2.gz CELQSDXXIKDGQS-UHFFFAOYSA-N 1 3 187.287 -0.255 10 0 ABAEHO CN(CCC1CC[NH2+]CC1)CC(N)=O 37271048 572107658 /nfs/dbraw/zinc/10/76/58/572107658.db2.gz BJUHLOWOYJVUQE-UHFFFAOYSA-N 1 3 199.298 -0.207 10 0 ABAEHO C[C@H](C[N@@H+]1CCC[C@H](CN)C1)C(N)=O 37227682 572107787 /nfs/dbraw/zinc/10/77/87/572107787.db2.gz MUMKSKMURIGEJI-RKDXNWHRSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@H](C[N@H+]1CCC[C@H](CN)C1)C(N)=O 37227682 572107790 /nfs/dbraw/zinc/10/77/90/572107790.db2.gz MUMKSKMURIGEJI-RKDXNWHRSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@H](CN1CCC[C@H](C[NH3+])C1)C(N)=O 37227682 572107794 /nfs/dbraw/zinc/10/77/94/572107794.db2.gz MUMKSKMURIGEJI-RKDXNWHRSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@H](CN(C)CCC[NH3+])C(N)=O 37226980 572107957 /nfs/dbraw/zinc/10/79/57/572107957.db2.gz VEYHFFGWMXOUBJ-SSDOTTSWSA-N 1 3 173.260 -0.612 10 0 ABAEHO C[C@H](CN(CCC[NH3+])C1CC1)C(N)=O 37227006 572108416 /nfs/dbraw/zinc/10/84/16/572108416.db2.gz FPYKGOJZEMLWKS-MRVPVSSYSA-N 1 3 199.298 -0.079 10 0 ABAEHO CC[N@H+](CCCN)C[C@@H](C)C(N)=O 37226999 572109026 /nfs/dbraw/zinc/10/90/26/572109026.db2.gz IVRHXGLSAGNONL-MRVPVSSYSA-N 1 3 187.287 -0.222 10 0 ABAEHO CC[N@@H+](CCCN)C[C@@H](C)C(N)=O 37226999 572109029 /nfs/dbraw/zinc/10/90/29/572109029.db2.gz IVRHXGLSAGNONL-MRVPVSSYSA-N 1 3 187.287 -0.222 10 0 ABAEHO CCN(CCC[NH3+])C[C@@H](C)C(N)=O 37226999 572109033 /nfs/dbraw/zinc/10/90/33/572109033.db2.gz IVRHXGLSAGNONL-MRVPVSSYSA-N 1 3 187.287 -0.222 10 0 ABAEHO C[C@@H](CN(CCC[NH3+])C1CC1)C(N)=O 37227005 572109273 /nfs/dbraw/zinc/10/92/73/572109273.db2.gz FPYKGOJZEMLWKS-QMMMGPOBSA-N 1 3 199.298 -0.079 10 0 ABAEHO CN(CCCO)CCOCC[NH3+] 300939465 572109395 /nfs/dbraw/zinc/10/93/95/572109395.db2.gz DFVLENKOHLVEFM-UHFFFAOYSA-N 1 3 176.260 -0.724 10 0 ABAEHO CC[N@H+](CCCN)C[C@H](C)C(N)=O 37227000 572109674 /nfs/dbraw/zinc/10/96/74/572109674.db2.gz IVRHXGLSAGNONL-QMMMGPOBSA-N 1 3 187.287 -0.222 10 0 ABAEHO CC[N@@H+](CCCN)C[C@H](C)C(N)=O 37227000 572109677 /nfs/dbraw/zinc/10/96/77/572109677.db2.gz IVRHXGLSAGNONL-QMMMGPOBSA-N 1 3 187.287 -0.222 10 0 ABAEHO CCN(CCC[NH3+])C[C@H](C)C(N)=O 37227000 572109682 /nfs/dbraw/zinc/10/96/82/572109682.db2.gz IVRHXGLSAGNONL-QMMMGPOBSA-N 1 3 187.287 -0.222 10 0 ABAEHO C[C@@H](CN)[NH2+][C@@H](C)CN(C)C 235143541 572110580 /nfs/dbraw/zinc/11/05/80/572110580.db2.gz FOXBBQIMQQBHPV-YUMQZZPRSA-N 1 3 159.277 -0.127 10 0 ABAEHO [NH3+]C[C@H](O)CNC[C@H]1CCCO1 71496845 572129797 /nfs/dbraw/zinc/12/97/97/572129797.db2.gz RMQNDHDKQSHXFP-JGVFFNPUSA-N 1 3 174.244 -0.925 10 0 ABAEHO NC[C@H](O)C[NH2+]C[C@H]1CCCO1 71496845 572129801 /nfs/dbraw/zinc/12/98/01/572129801.db2.gz RMQNDHDKQSHXFP-JGVFFNPUSA-N 1 3 174.244 -0.925 10 0 ABAEHO C[C@@H](CCN)[N@@H+]1CC[C@](C)(C(N)=O)C1 300353544 572130041 /nfs/dbraw/zinc/13/00/41/572130041.db2.gz XQRHJCJKAWETKB-WPRPVWTQSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H](CCN)[N@H+]1CC[C@](C)(C(N)=O)C1 300353544 572130044 /nfs/dbraw/zinc/13/00/44/572130044.db2.gz XQRHJCJKAWETKB-WPRPVWTQSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H](CCN)[N@@H+]1CC[C@](C)(C(N)=O)C1 300353543 572130370 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/nfs/dbraw/zinc/13/19/04/572131904.db2.gz XKZLLMCEJOTYBH-YUMQZZPRSA-N 1 3 185.271 -0.612 10 0 ABAEHO C[C@H](CN)C[N@@H+]1CC[C@H](C(N)=O)C1 300353528 572131914 /nfs/dbraw/zinc/13/19/14/572131914.db2.gz XKZLLMCEJOTYBH-SFYZADRCSA-N 1 3 185.271 -0.612 10 0 ABAEHO C[C@H](CN)C[N@H+]1CC[C@H](C(N)=O)C1 300353528 572131916 /nfs/dbraw/zinc/13/19/16/572131916.db2.gz XKZLLMCEJOTYBH-SFYZADRCSA-N 1 3 185.271 -0.612 10 0 ABAEHO CC[C@@H](C[NH3+])N1CC[C@](C)(C(N)=O)C1 300353229 572132262 /nfs/dbraw/zinc/13/22/62/572132262.db2.gz VGSGRBCMRJGVJO-WPRPVWTQSA-N 1 3 199.298 -0.079 10 0 ABAEHO CC(C)(N)c1cn(CCC[NH3+])nn1 69679483 572134312 /nfs/dbraw/zinc/13/43/12/572134312.db2.gz HWLGOKLQXGFHDJ-UHFFFAOYSA-N 1 3 183.259 -0.179 10 0 ABAEHO CN(C)CCN(C)C[C@](C)([NH3+])CO 82881883 572138394 /nfs/dbraw/zinc/13/83/94/572138394.db2.gz KCDVQRSRYYJVPP-VIFPVBQESA-N 1 3 189.303 -0.811 10 0 ABAEHO [NH3+]CCCCC(=O)N1CCCNCC1 69733073 572135332 /nfs/dbraw/zinc/13/53/32/572135332.db2.gz KZBBEPRXJFJBOV-UHFFFAOYSA-N 1 3 199.298 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572136738 /nfs/dbraw/zinc/13/67/38/572136738.db2.gz OBJSSAXEBGEYQQ-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO COCCC[N@@H+](C)CC[C@H](N)CO 82882650 572136742 /nfs/dbraw/zinc/13/67/42/572136742.db2.gz OBJSSAXEBGEYQQ-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO C[C@@H](CCN)[N@@H+]1CC[C@H](C(N)=O)C1 300352484 572136782 /nfs/dbraw/zinc/13/67/82/572136782.db2.gz MDKZVWHXJFMKMY-YUMQZZPRSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@@H](CCN)[N@H+]1CC[C@H](C(N)=O)C1 300352484 572136785 /nfs/dbraw/zinc/13/67/85/572136785.db2.gz MDKZVWHXJFMKMY-YUMQZZPRSA-N 1 3 185.271 -0.469 10 0 ABAEHO CC[C@H](C[NH3+])N1CC[C@H](C(N)=O)C1 300351415 572136889 /nfs/dbraw/zinc/13/68/89/572136889.db2.gz ABHOTKGLYSLEFP-JGVFFNPUSA-N 1 3 185.271 -0.469 10 0 ABAEHO COCCC[N@H+](C)CC[C@@H](N)CO 82882651 572136994 /nfs/dbraw/zinc/13/69/94/572136994.db2.gz OBJSSAXEBGEYQQ-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO COCCC[N@@H+](C)CC[C@@H](N)CO 82882651 572136996 /nfs/dbraw/zinc/13/69/96/572136996.db2.gz OBJSSAXEBGEYQQ-SECBINFHSA-N 1 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/nfs/dbraw/zinc/13/73/84/572137384.db2.gz MVTHKXHAKPILDN-QMMMGPOBSA-N 1 3 160.261 -0.092 10 0 ABAEHO CC[C@@H](CCN)[N@H+]1CC[C@H](C(N)=O)C1 300351901 572137394 /nfs/dbraw/zinc/13/73/94/572137394.db2.gz FLCRVVVZKNXYRO-IUCAKERBSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H](CN)[NH2+][C@H](C)CN(C)C 235150647 572137471 /nfs/dbraw/zinc/13/74/71/572137471.db2.gz FOXBBQIMQQBHPV-JGVFFNPUSA-N 1 3 159.277 -0.127 10 0 ABAEHO C[N@H+](CC[C@@H](N)CO)C1CC1 82885698 572137650 /nfs/dbraw/zinc/13/76/50/572137650.db2.gz UTAUIEBAFKXOQF-SSDOTTSWSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@@H+](CC[C@@H](N)CO)C1CC1 82885698 572137653 /nfs/dbraw/zinc/13/76/53/572137653.db2.gz UTAUIEBAFKXOQF-SSDOTTSWSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H](CCN)[N@@H+]1CC[C@H](C(N)=O)C1 300352483 572137747 /nfs/dbraw/zinc/13/77/47/572137747.db2.gz MDKZVWHXJFMKMY-SFYZADRCSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@H](CCN)[N@H+]1CC[C@H](C(N)=O)C1 300352483 572137749 /nfs/dbraw/zinc/13/77/49/572137749.db2.gz MDKZVWHXJFMKMY-SFYZADRCSA-N 1 3 185.271 -0.469 10 0 ABAEHO CC[N@H+](C)CC[C@H](CO)NC 82885674 572137766 /nfs/dbraw/zinc/13/77/66/572137766.db2.gz MVTHKXHAKPILDN-MRVPVSSYSA-N 1 3 160.261 -0.092 10 0 ABAEHO CC[N@@H+](C)CC[C@H](CO)NC 82885674 572137770 /nfs/dbraw/zinc/13/77/70/572137770.db2.gz MVTHKXHAKPILDN-MRVPVSSYSA-N 1 3 160.261 -0.092 10 0 ABAEHO CC[C@@H](C[NH3+])N1CC[C@H](C(N)=O)C1 300351416 572138094 /nfs/dbraw/zinc/13/80/94/572138094.db2.gz ABHOTKGLYSLEFP-YUMQZZPRSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[NH2+][C@H](CO)CN(C)CCN(C)C 82881868 572138203 /nfs/dbraw/zinc/13/82/03/572138203.db2.gz WRKPEGDQGMVDGW-VIFPVBQESA-N 1 3 189.303 -0.940 10 0 ABAEHO CN1CC[C@H](NC(=O)CCCC[NH3+])C1 69733852 572138579 /nfs/dbraw/zinc/13/85/79/572138579.db2.gz DPDXMRMHHWVVHA-VIFPVBQESA-N 1 3 199.298 -0.064 10 0 ABAEHO C[C@@H]1OCC[C@]1(O)CN[C@H](C)C[NH3+] 300379157 572139577 /nfs/dbraw/zinc/13/95/77/572139577.db2.gz XPAMBIPFTYLOHJ-VGMNWLOBSA-N 1 3 188.271 -0.537 10 0 ABAEHO C[C@@H]1OCC[C@@]1(O)CN[C@H](C)C[NH3+] 300379156 572140052 /nfs/dbraw/zinc/14/00/52/572140052.db2.gz XPAMBIPFTYLOHJ-HRDYMLBCSA-N 1 3 188.271 -0.537 10 0 ABAEHO CN(C)CCN(C)CC[C@@H]([NH3+])CO 82888597 572140525 /nfs/dbraw/zinc/14/05/25/572140525.db2.gz JPNWCUDXQINKHH-SECBINFHSA-N 1 3 189.303 -0.811 10 0 ABAEHO CN(C)CCN(C)CC[C@H]([NH3+])CO 82888596 572140673 /nfs/dbraw/zinc/14/06/73/572140673.db2.gz JPNWCUDXQINKHH-VIFPVBQESA-N 1 3 189.303 -0.811 10 0 ABAEHO COC[C@H](CNCCC[NH3+])OC 300369138 572140736 /nfs/dbraw/zinc/14/07/36/572140736.db2.gz JNFLOMACVADBDM-QMMMGPOBSA-N 1 3 176.260 -0.414 10 0 ABAEHO C[NH2+]CCN(C)[C@@H]1CCN(C)C1 69801134 572141191 /nfs/dbraw/zinc/14/11/91/572141191.db2.gz CMMSZEDCDWBDEK-SECBINFHSA-N 1 3 171.288 -0.158 10 0 ABAEHO CO[C@H](C[NH3+])CN[C@H]1C[C@H]1C 300374870 572141682 /nfs/dbraw/zinc/14/16/82/572141682.db2.gz BTVWLCKWUNQQEQ-PRJMDXOYSA-N 1 3 158.245 -0.042 10 0 ABAEHO C[NH2+]CCN(C)[C@H]1CCN(C)C1 69801136 572141967 /nfs/dbraw/zinc/14/19/67/572141967.db2.gz CMMSZEDCDWBDEK-VIFPVBQESA-N 1 3 171.288 -0.158 10 0 ABAEHO CO[C@H](C[NH3+])CN[C@@H]1C[C@H]1C 300374869 572142151 /nfs/dbraw/zinc/14/21/51/572142151.db2.gz BTVWLCKWUNQQEQ-BWZBUEFSSA-N 1 3 158.245 -0.042 10 0 ABAEHO COC[C@@H](C)[N@H+](C)C[C@H](CN)OC 300374423 572143642 /nfs/dbraw/zinc/14/36/42/572143642.db2.gz ACUVROQYIGDOEN-BDAKNGLRSA-N 1 3 190.287 -0.073 10 0 ABAEHO COC[C@@H](C)[N@@H+](C)C[C@H](CN)OC 300374423 572143646 /nfs/dbraw/zinc/14/36/46/572143646.db2.gz ACUVROQYIGDOEN-BDAKNGLRSA-N 1 3 190.287 -0.073 10 0 ABAEHO COC[C@H](C)[N@H+](C)C[C@H](CN)OC 300374424 572143690 /nfs/dbraw/zinc/14/36/90/572143690.db2.gz ACUVROQYIGDOEN-IUCAKERBSA-N 1 3 190.287 -0.073 10 0 ABAEHO COC[C@H](C)[N@@H+](C)C[C@H](CN)OC 300374424 572143691 /nfs/dbraw/zinc/14/36/91/572143691.db2.gz ACUVROQYIGDOEN-IUCAKERBSA-N 1 3 190.287 -0.073 10 0 ABAEHO COC[C@H](CNC[C@H](C)C[NH3+])OC 300382316 572144937 /nfs/dbraw/zinc/14/49/37/572144937.db2.gz WFFLXFUKKBNKPX-BDAKNGLRSA-N 1 3 190.287 -0.168 10 0 ABAEHO CN[C@H](C)C(=O)N(C)CC[NH2+]C 69803255 572145240 /nfs/dbraw/zinc/14/52/40/572145240.db2.gz AEHFQRJDKPDXMT-SSDOTTSWSA-N 1 3 173.260 -0.728 10 0 ABAEHO COC[C@H](C[NH2+]CC(C)(C)N)OC 300379557 572145279 /nfs/dbraw/zinc/14/52/79/572145279.db2.gz SQNLAYSWODMMPK-QMMMGPOBSA-N 1 3 190.287 -0.025 10 0 ABAEHO COC[C@H](CNC[C@@H](C)C[NH3+])OC 300382317 572145843 /nfs/dbraw/zinc/14/58/43/572145843.db2.gz WFFLXFUKKBNKPX-IUCAKERBSA-N 1 3 190.287 -0.168 10 0 ABAEHO C[NH2+]CCN(C)C(=O)[C@](C)(N)C1CC1 69803288 572145973 /nfs/dbraw/zinc/14/59/73/572145973.db2.gz CKCCIBOHBZBFPU-SNVBAGLBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CO[C@@H](CN)C[N@@H+]1CC[C@H](OC)C1 300376558 572146626 /nfs/dbraw/zinc/14/66/26/572146626.db2.gz LJZWUHQOZWDZMN-IUCAKERBSA-N 1 3 188.271 -0.319 10 0 ABAEHO CO[C@@H](CN)C[N@H+]1CC[C@H](OC)C1 300376558 572146628 /nfs/dbraw/zinc/14/66/28/572146628.db2.gz LJZWUHQOZWDZMN-IUCAKERBSA-N 1 3 188.271 -0.319 10 0 ABAEHO [NH3+]CCc1ncnc2c1CNCC2 35270214 572146700 /nfs/dbraw/zinc/14/67/00/572146700.db2.gz SYFLYKSDDKEWTF-UHFFFAOYSA-N 1 3 178.239 -0.377 10 0 ABAEHO CC[N@H+](CCOC)C[C@@](C)(O)CN 82906127 572147003 /nfs/dbraw/zinc/14/70/03/572147003.db2.gz IRIRFYGKSLGHGW-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO CC[N@@H+](CCOC)C[C@@](C)(O)CN 82906127 572147005 /nfs/dbraw/zinc/14/70/05/572147005.db2.gz IRIRFYGKSLGHGW-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO COCCN(C)CC[C@](C)(O)C[NH3+] 82906215 572147046 /nfs/dbraw/zinc/14/70/46/572147046.db2.gz YJUDDDPEADNCDE-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO C[NH2+]CCN(C)C(=O)[C@@](C)(N)C1CC1 69803289 572147200 /nfs/dbraw/zinc/14/72/00/572147200.db2.gz CKCCIBOHBZBFPU-JTQLQIEISA-N 1 3 199.298 -0.208 10 0 ABAEHO CCC[C@@H](N)C(=O)N(C)CC[NH2+]C 69803281 572147692 /nfs/dbraw/zinc/14/76/92/572147692.db2.gz SHIJQTAWXMSMPM-MRVPVSSYSA-N 1 3 187.287 -0.208 10 0 ABAEHO COC[C@H](C)N(C)C[C@](C)(O)C[NH3+] 82906004 572147777 /nfs/dbraw/zinc/14/77/77/572147777.db2.gz SOGUVPRHPLHWDP-DTWKUNHWSA-N 1 3 190.287 -0.337 10 0 ABAEHO COC[C@H](C)[N@H+](C)C[C@](C)(O)CN 82906004 572147778 /nfs/dbraw/zinc/14/77/78/572147778.db2.gz SOGUVPRHPLHWDP-DTWKUNHWSA-N 1 3 190.287 -0.337 10 0 ABAEHO COC[C@H](C)[N@@H+](C)C[C@](C)(O)CN 82906004 572147781 /nfs/dbraw/zinc/14/77/81/572147781.db2.gz SOGUVPRHPLHWDP-DTWKUNHWSA-N 1 3 190.287 -0.337 10 0 ABAEHO C[C@H]([NH3+])CCC(=O)N[C@@H]1CCN(C)C1 69839911 572148175 /nfs/dbraw/zinc/14/81/75/572148175.db2.gz XRYYCUBOXWABTF-DTWKUNHWSA-N 1 3 199.298 -0.066 10 0 ABAEHO COCCN(C)CC[C@@](C)(O)C[NH3+] 82906214 572148183 /nfs/dbraw/zinc/14/81/83/572148183.db2.gz YJUDDDPEADNCDE-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO CC[N@H+](CCOC)C[C@](C)(O)CN 82906126 572148605 /nfs/dbraw/zinc/14/86/05/572148605.db2.gz IRIRFYGKSLGHGW-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO CC[N@@H+](CCOC)C[C@](C)(O)CN 82906126 572148608 /nfs/dbraw/zinc/14/86/08/572148608.db2.gz IRIRFYGKSLGHGW-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO COCCN(C)CC[C@H](O)C[NH3+] 82906226 572148658 /nfs/dbraw/zinc/14/86/58/572148658.db2.gz LPFZVWDRWSTGPG-QMMMGPOBSA-N 1 3 176.260 -0.726 10 0 ABAEHO COC[C@@H](C)N(C)C[C@](C)(O)C[NH3+] 82906005 572148752 /nfs/dbraw/zinc/14/87/52/572148752.db2.gz SOGUVPRHPLHWDP-RKDXNWHRSA-N 1 3 190.287 -0.337 10 0 ABAEHO COC[C@@H](C)[N@H+](C)C[C@](C)(O)CN 82906005 572148756 /nfs/dbraw/zinc/14/87/56/572148756.db2.gz SOGUVPRHPLHWDP-RKDXNWHRSA-N 1 3 190.287 -0.337 10 0 ABAEHO COC[C@@H](C)[N@@H+](C)C[C@](C)(O)CN 82906005 572148760 /nfs/dbraw/zinc/14/87/60/572148760.db2.gz SOGUVPRHPLHWDP-RKDXNWHRSA-N 1 3 190.287 -0.337 10 0 ABAEHO C[C@@H]([NH3+])CCC(=O)N[C@@H]1CCN(C)C1 69839912 572148886 /nfs/dbraw/zinc/14/88/86/572148886.db2.gz XRYYCUBOXWABTF-RKDXNWHRSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@@H]([NH3+])CCC(=O)N[C@H]1CCN(C)C1 69839914 572149156 /nfs/dbraw/zinc/14/91/56/572149156.db2.gz XRYYCUBOXWABTF-BDAKNGLRSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@H]([NH3+])CCC(=O)N[C@H]1CCN(C)C1 69839913 572149731 /nfs/dbraw/zinc/14/97/31/572149731.db2.gz XRYYCUBOXWABTF-IUCAKERBSA-N 1 3 199.298 -0.066 10 0 ABAEHO [NH3+]C[C@H](O)CCN1CCCOCC1 82906777 572149830 /nfs/dbraw/zinc/14/98/30/572149830.db2.gz ZCRAHHUUEYPIFW-SECBINFHSA-N 1 3 188.271 -0.582 10 0 ABAEHO [NH3+]C[C@@H](O)CCN1CCCOCC1 82906776 572150484 /nfs/dbraw/zinc/15/04/84/572150484.db2.gz ZCRAHHUUEYPIFW-VIFPVBQESA-N 1 3 188.271 -0.582 10 0 ABAEHO CN(C)CCN(C)C[C@@](C)(O)C[NH3+] 82906513 572150525 /nfs/dbraw/zinc/15/05/25/572150525.db2.gz JBWXZKQKXPUJJG-VIFPVBQESA-N 1 3 189.303 -0.811 10 0 ABAEHO COCCC[N@H+](C)C[C@@](C)(O)CN 82906679 572151038 /nfs/dbraw/zinc/15/10/38/572151038.db2.gz DPXQLZXJJRYTQW-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO COCCC[N@@H+](C)C[C@@](C)(O)CN 82906679 572151040 /nfs/dbraw/zinc/15/10/40/572151040.db2.gz DPXQLZXJJRYTQW-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO COCCCN(C)C[C@@](C)(O)C[NH3+] 82906679 572151043 /nfs/dbraw/zinc/15/10/43/572151043.db2.gz DPXQLZXJJRYTQW-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO CN(C)CCN(C)C[C@](C)(O)C[NH3+] 82906512 572151191 /nfs/dbraw/zinc/15/11/91/572151191.db2.gz JBWXZKQKXPUJJG-SECBINFHSA-N 1 3 189.303 -0.811 10 0 ABAEHO COCCC[N@H+](C)C[C@](C)(O)CN 82906678 572151483 /nfs/dbraw/zinc/15/14/83/572151483.db2.gz DPXQLZXJJRYTQW-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO COCCC[N@@H+](C)C[C@](C)(O)CN 82906678 572151487 /nfs/dbraw/zinc/15/14/87/572151487.db2.gz DPXQLZXJJRYTQW-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO COCCCN(C)C[C@](C)(O)C[NH3+] 82906678 572151490 /nfs/dbraw/zinc/15/14/90/572151490.db2.gz DPXQLZXJJRYTQW-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO COCCN(C)CC[C@@H](O)C[NH3+] 82906227 572151627 /nfs/dbraw/zinc/15/16/27/572151627.db2.gz LPFZVWDRWSTGPG-MRVPVSSYSA-N 1 3 176.260 -0.726 10 0 ABAEHO CN(C)CCNC(=O)[C@](C)([NH3+])C1CC1 37478722 572152135 /nfs/dbraw/zinc/15/21/35/572152135.db2.gz SKOSJKPZDPNSFN-SNVBAGLBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN(C)CCNC(=O)[C@@](C)([NH3+])C1CC1 37478723 572152596 /nfs/dbraw/zinc/15/25/96/572152596.db2.gz SKOSJKPZDPNSFN-JTQLQIEISA-N 1 3 199.298 -0.208 10 0 ABAEHO CN(CCN1CC[NH2+]CC1)C1CC1 37482562 572154378 /nfs/dbraw/zinc/15/43/78/572154378.db2.gz CZJQXFPMRIHKNH-UHFFFAOYSA-N 1 3 183.299 -0.014 10 0 ABAEHO COCCN1CCC(O)(C[NH3+])CC1 71500254 572157104 /nfs/dbraw/zinc/15/71/04/572157104.db2.gz FCEOAFYQFCBBHZ-UHFFFAOYSA-N 1 3 188.271 -0.582 10 0 ABAEHO CNC(=O)[C@H](C)[NH2+]C[C@@H]1CCN(C)C1 37485030 572157902 /nfs/dbraw/zinc/15/79/02/572157902.db2.gz JVDUYLFNUOTSON-IUCAKERBSA-N 1 3 199.298 -0.338 10 0 ABAEHO C[C@H]([NH2+]C[C@@H]1CCN(C)C1)C(N)=O 37485018 572158490 /nfs/dbraw/zinc/15/84/90/572158490.db2.gz BOQPAMPKPIKKJH-YUMQZZPRSA-N 1 3 185.271 -0.599 10 0 ABAEHO C[C@@H](CNC[C@@H]1CC[N@H+](C)C1)C(N)=O 37484972 572158611 /nfs/dbraw/zinc/15/86/11/572158611.db2.gz XCYHADHBDRHGQC-IUCAKERBSA-N 1 3 199.298 -0.351 10 0 ABAEHO C[C@@H](CNC[C@@H]1CC[N@@H+](C)C1)C(N)=O 37484972 572158614 /nfs/dbraw/zinc/15/86/14/572158614.db2.gz XCYHADHBDRHGQC-IUCAKERBSA-N 1 3 199.298 -0.351 10 0 ABAEHO CNC(=O)[C@H](C)[NH2+]C[C@H]1CCN(C)C1 37485032 572158782 /nfs/dbraw/zinc/15/87/82/572158782.db2.gz JVDUYLFNUOTSON-DTWKUNHWSA-N 1 3 199.298 -0.338 10 0 ABAEHO C[C@H](CNC[C@@H]1CC[N@H+](C)C1)C(N)=O 37484973 572159161 /nfs/dbraw/zinc/15/91/61/572159161.db2.gz XCYHADHBDRHGQC-BDAKNGLRSA-N 1 3 199.298 -0.351 10 0 ABAEHO C[C@H](CNC[C@@H]1CC[N@@H+](C)C1)C(N)=O 37484973 572159163 /nfs/dbraw/zinc/15/91/63/572159163.db2.gz XCYHADHBDRHGQC-BDAKNGLRSA-N 1 3 199.298 -0.351 10 0 ABAEHO CNC(=O)[C@@H](C)[NH2+]C[C@H]1CCN(C)C1 37485033 572159176 /nfs/dbraw/zinc/15/91/76/572159176.db2.gz JVDUYLFNUOTSON-RKDXNWHRSA-N 1 3 199.298 -0.338 10 0 ABAEHO C[C@H](CNC[C@H]1CC[N@H+](C)C1)C(N)=O 37484975 572160466 /nfs/dbraw/zinc/16/04/66/572160466.db2.gz XCYHADHBDRHGQC-RKDXNWHRSA-N 1 3 199.298 -0.351 10 0 ABAEHO C[C@H](CNC[C@H]1CC[N@@H+](C)C1)C(N)=O 37484975 572160467 /nfs/dbraw/zinc/16/04/67/572160467.db2.gz XCYHADHBDRHGQC-RKDXNWHRSA-N 1 3 199.298 -0.351 10 0 ABAEHO C[C@@H](CNC[C@H]1CC[N@H+](C)C1)C(N)=O 37484974 572160137 /nfs/dbraw/zinc/16/01/37/572160137.db2.gz XCYHADHBDRHGQC-DTWKUNHWSA-N 1 3 199.298 -0.351 10 0 ABAEHO C[C@@H](CNC[C@H]1CC[N@@H+](C)C1)C(N)=O 37484974 572160140 /nfs/dbraw/zinc/16/01/40/572160140.db2.gz XCYHADHBDRHGQC-DTWKUNHWSA-N 1 3 199.298 -0.351 10 0 ABAEHO CNC(=O)[C@@H](C)[NH2+]C[C@@H]1CCN(C)C1 37485031 572160312 /nfs/dbraw/zinc/16/03/12/572160312.db2.gz JVDUYLFNUOTSON-BDAKNGLRSA-N 1 3 199.298 -0.338 10 0 ABAEHO C[C@H]([NH2+]C[C@H]1CCN(C)C1)C(N)=O 37485020 572160351 /nfs/dbraw/zinc/16/03/51/572160351.db2.gz BOQPAMPKPIKKJH-JGVFFNPUSA-N 1 3 185.271 -0.599 10 0 ABAEHO CCN1CC[C@@H](C[NH2+]CCO)C1 37484399 572161467 /nfs/dbraw/zinc/16/14/67/572161467.db2.gz RFNGQBONWCNFGP-VIFPVBQESA-N 1 3 172.272 -0.090 10 0 ABAEHO CC[N@@H+]1CC[C@@H](CNCCO)C1 37484399 572161472 /nfs/dbraw/zinc/16/14/72/572161472.db2.gz RFNGQBONWCNFGP-VIFPVBQESA-N 1 3 172.272 -0.090 10 0 ABAEHO CC[N@H+]1CC[C@@H](CNCCO)C1 37484399 572161476 /nfs/dbraw/zinc/16/14/76/572161476.db2.gz RFNGQBONWCNFGP-VIFPVBQESA-N 1 3 172.272 -0.090 10 0 ABAEHO C[N@H+](C[C@H](N)CCO)C1CC1 82988328 572163075 /nfs/dbraw/zinc/16/30/75/572163075.db2.gz HGPKFLLCEUIVQG-SSDOTTSWSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@@H+](C[C@H](N)CCO)C1CC1 82988328 572163077 /nfs/dbraw/zinc/16/30/77/572163077.db2.gz HGPKFLLCEUIVQG-SSDOTTSWSA-N 1 3 158.245 -0.210 10 0 ABAEHO CN(C)CCN(C)C[C@H]([NH3+])CCO 82988616 572163457 /nfs/dbraw/zinc/16/34/57/572163457.db2.gz KWYSGZTXZUNHEH-SECBINFHSA-N 1 3 189.303 -0.811 10 0 ABAEHO C[C@H]([NH3+])[C@@H](CO)N(C)CCN(C)C 82987483 572163754 /nfs/dbraw/zinc/16/37/54/572163754.db2.gz VFKWIGFVCQQMFD-DTWKUNHWSA-N 1 3 189.303 -0.812 10 0 ABAEHO CN(C)CCN(C)C[C@@H]([NH3+])CCO 82988617 572164766 /nfs/dbraw/zinc/16/47/66/572164766.db2.gz KWYSGZTXZUNHEH-VIFPVBQESA-N 1 3 189.303 -0.811 10 0 ABAEHO C[C@@H]([NH3+])[C@H](CO)N(C)CCN(C)C 82987486 572165627 /nfs/dbraw/zinc/16/56/27/572165627.db2.gz VFKWIGFVCQQMFD-BDAKNGLRSA-N 1 3 189.303 -0.812 10 0 ABAEHO COC[C@H](CO)N[C@@H]1CC[C@H]([NH3+])C1 300394819 572166795 /nfs/dbraw/zinc/16/67/95/572166795.db2.gz RSWCJSRODOYWOA-YIZRAAEISA-N 1 3 188.271 -0.537 10 0 ABAEHO COC[C@H](CO)N[C@H]1CC[C@H]([NH3+])C1 300394818 572167815 /nfs/dbraw/zinc/16/78/15/572167815.db2.gz RSWCJSRODOYWOA-CIUDSAMLSA-N 1 3 188.271 -0.537 10 0 ABAEHO COCCOCCNCCC[NH3+] 70027201 572169262 /nfs/dbraw/zinc/16/92/62/572169262.db2.gz PIEDEOMAEPXUKO-UHFFFAOYSA-N 1 3 176.260 -0.412 10 0 ABAEHO C[C@@H](O)CCNC[C@H](O)C[NH+](C)C 82996575 572169475 /nfs/dbraw/zinc/16/94/75/572169475.db2.gz QBTJIKMNHABNIC-BDAKNGLRSA-N 1 3 190.287 -0.731 10 0 ABAEHO C[C@@H](O)CCNC[C@@H](O)C[NH+](C)C 82996579 572169647 /nfs/dbraw/zinc/16/96/47/572169647.db2.gz QBTJIKMNHABNIC-RKDXNWHRSA-N 1 3 190.287 -0.731 10 0 ABAEHO C[C@H](O)CCNC[C@H](O)C[NH+](C)C 82996574 572169931 /nfs/dbraw/zinc/16/99/31/572169931.db2.gz QBTJIKMNHABNIC-IUCAKERBSA-N 1 3 190.287 -0.731 10 0 ABAEHO C[C@H](O)CCNC[C@@H](O)C[NH+](C)C 82996577 572170364 /nfs/dbraw/zinc/17/03/64/572170364.db2.gz QBTJIKMNHABNIC-DTWKUNHWSA-N 1 3 190.287 -0.731 10 0 ABAEHO C[NH2+]C[C@@H](C)CN1CC[C@H](O)C1 70067465 572171598 /nfs/dbraw/zinc/17/15/98/572171598.db2.gz ZPTYWGHUVUINLH-BDAKNGLRSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[NH2+]C[C@H](C)CN1CC[C@H](O)C1 70067464 572173335 /nfs/dbraw/zinc/17/33/35/572173335.db2.gz ZPTYWGHUVUINLH-IUCAKERBSA-N 1 3 172.272 -0.092 10 0 ABAEHO CN(C)CCNC(=O)[C@@H]1CCC[C@H]1[NH3+] 82920029 572173928 /nfs/dbraw/zinc/17/39/28/572173928.db2.gz HMIDORGYRFCIOX-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@H](CN1C[C@H](C[NH3+])CC1=O)N(C)C 70053116 572174002 /nfs/dbraw/zinc/17/40/02/572174002.db2.gz UZUYRSPPMNZKBW-BDAKNGLRSA-N 1 3 199.298 -0.256 10 0 ABAEHO CC[N@H+](C)CCN1CC[C@H](N)C1=O 70062431 572174922 /nfs/dbraw/zinc/17/49/22/572174922.db2.gz MLUOUWKHLOONQN-QMMMGPOBSA-N 1 3 185.271 -0.502 10 0 ABAEHO CC[N@@H+](C)CCN1CC[C@H](N)C1=O 70062431 572174923 /nfs/dbraw/zinc/17/49/23/572174923.db2.gz MLUOUWKHLOONQN-QMMMGPOBSA-N 1 3 185.271 -0.502 10 0 ABAEHO C[C@@H](CN1C[C@H](C[NH3+])CC1=O)N(C)C 70053115 572174048 /nfs/dbraw/zinc/17/40/48/572174048.db2.gz UZUYRSPPMNZKBW-IUCAKERBSA-N 1 3 199.298 -0.256 10 0 ABAEHO CC(C)[N@H+](C)CCN1CC[C@H](N)C1=O 70062439 572174168 /nfs/dbraw/zinc/17/41/68/572174168.db2.gz WUDVBHMCAOTVTL-VIFPVBQESA-N 1 3 199.298 -0.114 10 0 ABAEHO CC(C)[N@@H+](C)CCN1CC[C@H](N)C1=O 70062439 572174170 /nfs/dbraw/zinc/17/41/70/572174170.db2.gz WUDVBHMCAOTVTL-VIFPVBQESA-N 1 3 199.298 -0.114 10 0 ABAEHO CC[NH+](CC)CCN1CC[C@@H](N)C1=O 70061950 572174234 /nfs/dbraw/zinc/17/42/34/572174234.db2.gz IFVFNFKCADDTGB-SECBINFHSA-N 1 3 199.298 -0.112 10 0 ABAEHO C[NH+](C)CCCN1CCC[C@@H](N)C1=O 70061718 572174282 /nfs/dbraw/zinc/17/42/82/572174282.db2.gz GFSJRWPUOMJQQD-SECBINFHSA-N 1 3 199.298 -0.112 10 0 ABAEHO C[C@H](CN1C[C@@H](C[NH3+])CC1=O)N(C)C 70053122 572174461 /nfs/dbraw/zinc/17/44/61/572174461.db2.gz UZUYRSPPMNZKBW-RKDXNWHRSA-N 1 3 199.298 -0.256 10 0 ABAEHO CC(C)[C@H](N[C@@H]1CC[C@H]([NH3+])C1)C(N)=O 300402567 572174748 /nfs/dbraw/zinc/17/47/48/572174748.db2.gz OSTWRBIEFWKSGX-YIZRAAEISA-N 1 3 199.298 -0.034 10 0 ABAEHO CC[N@H+](C)CCN1CCC[C@@H](N)C1=O 70062434 572174767 /nfs/dbraw/zinc/17/47/67/572174767.db2.gz CRBIJPHAXAFPIF-SECBINFHSA-N 1 3 199.298 -0.112 10 0 ABAEHO CC[N@@H+](C)CCN1CCC[C@@H](N)C1=O 70062434 572174770 /nfs/dbraw/zinc/17/47/70/572174770.db2.gz CRBIJPHAXAFPIF-SECBINFHSA-N 1 3 199.298 -0.112 10 0 ABAEHO CC[N@H+](C)CCN1CC[C@@H](N)C1=O 70062432 572174875 /nfs/dbraw/zinc/17/48/75/572174875.db2.gz MLUOUWKHLOONQN-MRVPVSSYSA-N 1 3 185.271 -0.502 10 0 ABAEHO CC[N@@H+](C)CCN1CC[C@@H](N)C1=O 70062432 572174877 /nfs/dbraw/zinc/17/48/77/572174877.db2.gz MLUOUWKHLOONQN-MRVPVSSYSA-N 1 3 185.271 -0.502 10 0 ABAEHO C[C@@H](CN1C[C@@H](C[NH3+])CC1=O)N(C)C 70053119 572175025 /nfs/dbraw/zinc/17/50/25/572175025.db2.gz UZUYRSPPMNZKBW-DTWKUNHWSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN(C)CCNC(=O)[C@H]1CCC[C@@H]1[NH3+] 82920028 572175427 /nfs/dbraw/zinc/17/54/27/572175427.db2.gz HMIDORGYRFCIOX-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CC[N@H+](C)CCN1CCC[C@H](N)C1=O 70062433 572175536 /nfs/dbraw/zinc/17/55/36/572175536.db2.gz CRBIJPHAXAFPIF-VIFPVBQESA-N 1 3 199.298 -0.112 10 0 ABAEHO CC[N@@H+](C)CCN1CCC[C@H](N)C1=O 70062433 572175540 /nfs/dbraw/zinc/17/55/40/572175540.db2.gz CRBIJPHAXAFPIF-VIFPVBQESA-N 1 3 199.298 -0.112 10 0 ABAEHO CC(C)[N@H+](C)CCN1CC[C@@H](N)C1=O 70062440 572175740 /nfs/dbraw/zinc/17/57/40/572175740.db2.gz WUDVBHMCAOTVTL-SECBINFHSA-N 1 3 199.298 -0.114 10 0 ABAEHO CC(C)[N@@H+](C)CCN1CC[C@@H](N)C1=O 70062440 572175742 /nfs/dbraw/zinc/17/57/42/572175742.db2.gz WUDVBHMCAOTVTL-SECBINFHSA-N 1 3 199.298 -0.114 10 0 ABAEHO CC[NH+](CC)CCN1CC[C@H](N)C1=O 70061949 572175802 /nfs/dbraw/zinc/17/58/02/572175802.db2.gz IFVFNFKCADDTGB-VIFPVBQESA-N 1 3 199.298 -0.112 10 0 ABAEHO C[NH+](C)CCCN1CCC[C@H](N)C1=O 70061717 572175811 /nfs/dbraw/zinc/17/58/11/572175811.db2.gz GFSJRWPUOMJQQD-VIFPVBQESA-N 1 3 199.298 -0.112 10 0 ABAEHO CC(C)[C@H](N[C@H]1CC[C@H]([NH3+])C1)C(N)=O 300402566 572176241 /nfs/dbraw/zinc/17/62/41/572176241.db2.gz OSTWRBIEFWKSGX-CIUDSAMLSA-N 1 3 199.298 -0.034 10 0 ABAEHO CCN(C)CCN1C[C@@H](C[NH3+])CC1=O 70052483 572176253 /nfs/dbraw/zinc/17/62/53/572176253.db2.gz JQSFDMGNLYVPAA-SECBINFHSA-N 1 3 199.298 -0.255 10 0 ABAEHO CCN(C)CCN1C[C@H](C[NH3+])CC1=O 70052478 572176293 /nfs/dbraw/zinc/17/62/93/572176293.db2.gz JQSFDMGNLYVPAA-VIFPVBQESA-N 1 3 199.298 -0.255 10 0 ABAEHO CC[C@@H]1[C@H]([NH3+])CC(=O)N1CCN(C)C 84363645 572177683 /nfs/dbraw/zinc/17/76/83/572177683.db2.gz LIHVNOBPOAIPEP-RKDXNWHRSA-N 1 3 199.298 -0.114 10 0 ABAEHO [NH3+]CC1(NC[C@H]2[C@@H]3COC[C@H]23)CC1 687789786 572178375 /nfs/dbraw/zinc/17/83/75/572178375.db2.gz JCYCYSKVCAAFQB-PSVAKVPMSA-N 1 3 182.267 -0.040 10 0 ABAEHO NCCC[NH2+]C[C@H]1CCOC1 37713366 572180056 /nfs/dbraw/zinc/18/00/56/572180056.db2.gz GYSVUBXRSLLTSL-MRVPVSSYSA-N 1 3 158.245 -0.039 10 0 ABAEHO C[C@H]1CC[C@H](C[NH3+])CN1CCC(N)=O 70181510 572191226 /nfs/dbraw/zinc/19/12/26/572191226.db2.gz RVEHYKTWNBRHLI-DTWKUNHWSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[NH2+]CC1(O)CCN(C)CC1 19669815 572190579 /nfs/dbraw/zinc/19/05/79/572190579.db2.gz YUQFKXYKVOBONS-UHFFFAOYSA-N 1 3 158.245 -0.338 10 0 ABAEHO C[C@H]1CC[C@H](CN)C[N@@H+]1CCC(N)=O 70181510 572191218 /nfs/dbraw/zinc/19/12/18/572191218.db2.gz RVEHYKTWNBRHLI-DTWKUNHWSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H]1CC[C@H](CN)C[N@H+]1CCC(N)=O 70181510 572191224 /nfs/dbraw/zinc/19/12/24/572191224.db2.gz RVEHYKTWNBRHLI-DTWKUNHWSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H]1CC[C@@H](CN)C[N@@H+]1CCC(N)=O 70181511 572191738 /nfs/dbraw/zinc/19/17/38/572191738.db2.gz RVEHYKTWNBRHLI-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H]1CC[C@@H](CN)C[N@H+]1CCC(N)=O 70181511 572191742 /nfs/dbraw/zinc/19/17/42/572191742.db2.gz RVEHYKTWNBRHLI-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H]1CC[C@@H](C[NH3+])CN1CCC(N)=O 70181511 572191744 /nfs/dbraw/zinc/19/17/44/572191744.db2.gz RVEHYKTWNBRHLI-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H]1CC[C@@H](CN)C[N@@H+]1CCC(N)=O 70181512 572192926 /nfs/dbraw/zinc/19/29/26/572192926.db2.gz RVEHYKTWNBRHLI-IUCAKERBSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H]1CC[C@@H](CN)C[N@H+]1CCC(N)=O 70181512 572192931 /nfs/dbraw/zinc/19/29/31/572192931.db2.gz RVEHYKTWNBRHLI-IUCAKERBSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H]1CC[C@@H](C[NH3+])CN1CCC(N)=O 70181512 572192933 /nfs/dbraw/zinc/19/29/33/572192933.db2.gz RVEHYKTWNBRHLI-IUCAKERBSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H]1CC[C@H](CN)C[N@@H+]1CCC(N)=O 70181509 572192942 /nfs/dbraw/zinc/19/29/42/572192942.db2.gz RVEHYKTWNBRHLI-RKDXNWHRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H]1CC[C@H](CN)C[N@H+]1CCC(N)=O 70181509 572192945 /nfs/dbraw/zinc/19/29/45/572192945.db2.gz RVEHYKTWNBRHLI-RKDXNWHRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@@H]1CC[C@H](C[NH3+])CN1CCC(N)=O 70181509 572192949 /nfs/dbraw/zinc/19/29/49/572192949.db2.gz RVEHYKTWNBRHLI-RKDXNWHRSA-N 1 3 199.298 -0.079 10 0 ABAEHO CC(C)N1C[C@@H]2C[NH2+]C[C@H](C1)C2O 19723289 572193565 /nfs/dbraw/zinc/19/35/65/572193565.db2.gz RZURBVJFZGTUCM-ULKQDVFKSA-N 1 3 184.283 -0.093 10 0 ABAEHO CCN(C)C[C@@H]1CN(C)C[C@H]1[NH3+] 249899347 572194436 /nfs/dbraw/zinc/19/44/36/572194436.db2.gz FZZZQKXRMIQBLK-RKDXNWHRSA-N 1 3 171.288 -0.173 10 0 ABAEHO C1C[C@H](C[NH2+]C[C@]23COC[C@H]2C3)N1 689294571 572197190 /nfs/dbraw/zinc/19/71/90/572197190.db2.gz QPGNNTVFHXGUNG-OPRDCNLKSA-N 1 3 182.267 -0.026 10 0 ABAEHO C1C[C@H](C[NH2+]C[C@@]23COC[C@@H]2C3)N1 689294558 572198306 /nfs/dbraw/zinc/19/83/06/572198306.db2.gz QPGNNTVFHXGUNG-AEJSXWLSSA-N 1 3 182.267 -0.026 10 0 ABAEHO NC(=O)[C@@H](N)CCC[NH+]1CCCC1 83144445 572199123 /nfs/dbraw/zinc/19/91/23/572199123.db2.gz IHFMNJZQGSUKEA-QMMMGPOBSA-N 1 3 185.271 -0.325 10 0 ABAEHO NC(=O)[C@H](N)CCC[NH+]1CCCC1 83144446 572200464 /nfs/dbraw/zinc/20/04/64/572200464.db2.gz IHFMNJZQGSUKEA-MRVPVSSYSA-N 1 3 185.271 -0.325 10 0 ABAEHO NCC[NH2+]CCCc1nc[nH]n1 393350850 572200615 /nfs/dbraw/zinc/20/06/15/572200615.db2.gz YSAFBRPZNZYOON-UHFFFAOYSA-N 1 3 169.232 -0.714 10 0 ABAEHO CN(C)CCN1CCO[C@@H](C[NH3+])C1 19800911 572201640 /nfs/dbraw/zinc/20/16/40/572201640.db2.gz LKVXZRSZCQXFRR-VIFPVBQESA-N 1 3 187.287 -0.793 10 0 ABAEHO C[C@H](CO)C[NH2+]C1CCNCC1 83217681 572203917 /nfs/dbraw/zinc/20/39/17/572203917.db2.gz STNKSDDKIKSBDF-QMMMGPOBSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[C@H](CO)CNC1CC[NH2+]CC1 83217681 572203920 /nfs/dbraw/zinc/20/39/20/572203920.db2.gz STNKSDDKIKSBDF-QMMMGPOBSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[C@@H](CO)C[NH2+]C1CCNCC1 83217684 572204330 /nfs/dbraw/zinc/20/43/30/572204330.db2.gz STNKSDDKIKSBDF-MRVPVSSYSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[C@@H](CO)CNC1CC[NH2+]CC1 83217684 572204334 /nfs/dbraw/zinc/20/43/34/572204334.db2.gz STNKSDDKIKSBDF-MRVPVSSYSA-N 1 3 172.272 -0.044 10 0 ABAEHO NCCC[NH2+]C[C@@H]1CCOC1 37713365 572209287 /nfs/dbraw/zinc/20/92/87/572209287.db2.gz GYSVUBXRSLLTSL-QMMMGPOBSA-N 1 3 158.245 -0.039 10 0 ABAEHO CN1CCCN(C(=O)CC[NH3+])CC1 20217806 572210154 /nfs/dbraw/zinc/21/01/54/572210154.db2.gz NDBJSOJYDAZZCE-UHFFFAOYSA-N 1 3 185.271 -0.501 10 0 ABAEHO CNC[C@@H](O)C[N@@H+]1CC[C@H](C)C1 40717834 572210683 /nfs/dbraw/zinc/21/06/83/572210683.db2.gz IHOZBEHGZLAJKB-DTWKUNHWSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[C@H](C[NH3+])N1CCCN(C)CC1 20217706 572210583 /nfs/dbraw/zinc/21/05/83/572210583.db2.gz YXWSDSNMPJKVEI-SECBINFHSA-N 1 3 171.288 -0.029 10 0 ABAEHO CNC[C@@H](O)C[N@H+]1CC[C@H](C)C1 40717834 572210686 /nfs/dbraw/zinc/21/06/86/572210686.db2.gz IHOZBEHGZLAJKB-DTWKUNHWSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[NH2+]C[C@@H](O)CN1CC[C@H](C)C1 40717834 572210690 /nfs/dbraw/zinc/21/06/90/572210690.db2.gz IHOZBEHGZLAJKB-DTWKUNHWSA-N 1 3 172.272 -0.092 10 0 ABAEHO CN1CCCN(CC(N)=[NH2+])CC1 20217629 572210765 /nfs/dbraw/zinc/21/07/65/572210765.db2.gz HGQHIUUZDIPEET-UHFFFAOYSA-N 1 3 170.260 -0.440 10 0 ABAEHO CN1CCCN(CCC(N)=[NH2+])CC1 20217630 572213169 /nfs/dbraw/zinc/21/31/69/572213169.db2.gz XDXDWYJWGJRKNT-UHFFFAOYSA-N 1 3 184.287 -0.050 10 0 ABAEHO C[NH2+]CCN1CCCN(C)CC1 20217791 572213290 /nfs/dbraw/zinc/21/32/90/572213290.db2.gz WFLZHFUCPGKILZ-UHFFFAOYSA-N 1 3 171.288 -0.157 10 0 ABAEHO CN(C)CCN1C[C@@H]([NH3+])CC1=O 20275005 572213854 /nfs/dbraw/zinc/21/38/54/572213854.db2.gz KPMNQNZQZHKGMH-ZETCQYMHSA-N 1 3 171.244 -0.892 10 0 ABAEHO CN(C)CCN1C[C@H]([NH3+])CC1=O 20275007 572216494 /nfs/dbraw/zinc/21/64/94/572216494.db2.gz KPMNQNZQZHKGMH-SSDOTTSWSA-N 1 3 171.244 -0.892 10 0 ABAEHO CN(C)CCONC1CC([NH3+])C1 393362992 572217188 /nfs/dbraw/zinc/21/71/88/572217188.db2.gz IKJYFDBYLQHXCG-UHFFFAOYSA-N 1 3 173.260 -0.441 10 0 ABAEHO C[N@H+]1CCC[C@@H](NCCC(N)=O)CC1 83418157 572218833 /nfs/dbraw/zinc/21/88/33/572218833.db2.gz FZNDTNBBABEJER-SECBINFHSA-N 1 3 199.298 -0.064 10 0 ABAEHO C[N@@H+]1CCC[C@@H](NCCC(N)=O)CC1 83418157 572218831 /nfs/dbraw/zinc/21/88/31/572218831.db2.gz FZNDTNBBABEJER-SECBINFHSA-N 1 3 199.298 -0.064 10 0 ABAEHO C[N@@H+]1CCC[C@H](NCCC(N)=O)CC1 83418155 572219456 /nfs/dbraw/zinc/21/94/56/572219456.db2.gz FZNDTNBBABEJER-VIFPVBQESA-N 1 3 199.298 -0.064 10 0 ABAEHO C[N@H+]1CCC[C@H](NCCC(N)=O)CC1 83418155 572219459 /nfs/dbraw/zinc/21/94/59/572219459.db2.gz FZNDTNBBABEJER-VIFPVBQESA-N 1 3 199.298 -0.064 10 0 ABAEHO CN1CCc2nc(CC[NH3+])ncc2C1 20397303 572220177 /nfs/dbraw/zinc/22/01/77/572220177.db2.gz IRWSGWZGJWWRQX-UHFFFAOYSA-N 1 3 192.266 -0.034 10 0 ABAEHO C[N@@H+]1CC=C(CN)C1 20418171 572220075 /nfs/dbraw/zinc/22/00/75/572220075.db2.gz NMHRXJXGVOJLIO-UHFFFAOYSA-N 1 3 112.176 -0.183 10 0 ABAEHO C[N@H+]1CC=C(CN)C1 20418171 572220077 /nfs/dbraw/zinc/22/00/77/572220077.db2.gz NMHRXJXGVOJLIO-UHFFFAOYSA-N 1 3 112.176 -0.183 10 0 ABAEHO C[NH+](C)CCOc1ncncc1CN 300986961 572220495 /nfs/dbraw/zinc/22/04/95/572220495.db2.gz ZNXGHGBGSSPAFX-UHFFFAOYSA-N 1 3 196.254 -0.124 10 0 ABAEHO CN(C)[C@@]1(C[NH3+])CN2CCC1CC2 20442275 572222287 /nfs/dbraw/zinc/22/22/87/572222287.db2.gz RNEGHCBNASTMAK-JTQLQIEISA-N 1 3 183.299 -0.029 10 0 ABAEHO C[NH+](C)[C@@]1(CN)CN2CCC1CC2 20442275 572222288 /nfs/dbraw/zinc/22/22/88/572222288.db2.gz RNEGHCBNASTMAK-JTQLQIEISA-N 1 3 183.299 -0.029 10 0 ABAEHO CN(C)[C@]1(C[NH3+])CN2CCC1CC2 20442279 572223544 /nfs/dbraw/zinc/22/35/44/572223544.db2.gz RNEGHCBNASTMAK-SNVBAGLBSA-N 1 3 183.299 -0.029 10 0 ABAEHO C[NH+](C)[C@]1(CN)CN2CCC1CC2 20442279 572223547 /nfs/dbraw/zinc/22/35/47/572223547.db2.gz RNEGHCBNASTMAK-SNVBAGLBSA-N 1 3 183.299 -0.029 10 0 ABAEHO CC[C@@H](CO)NC[C@H](O)C[NH+](C)C 37888136 572227749 /nfs/dbraw/zinc/22/77/49/572227749.db2.gz MVMTZOWJTKYWML-IUCAKERBSA-N 1 3 190.287 -0.731 10 0 ABAEHO CN(CCO)CCCC(N)=[NH2+] 37899392 572231708 /nfs/dbraw/zinc/23/17/08/572231708.db2.gz IFIMCHAJRDFPCN-UHFFFAOYSA-N 1 3 159.233 -0.373 10 0 ABAEHO CNC(=O)CCNC[C@H](C)C[NH3+] 393366708 572231922 /nfs/dbraw/zinc/23/19/22/572231922.db2.gz FWRDOFNFQUAQPE-SSDOTTSWSA-N 1 3 173.260 -0.693 10 0 ABAEHO CNC(=O)CC[NH2+]C[C@H](C)CN 393366708 572231925 /nfs/dbraw/zinc/23/19/25/572231925.db2.gz FWRDOFNFQUAQPE-SSDOTTSWSA-N 1 3 173.260 -0.693 10 0 ABAEHO C[C@H](N)C(=O)N[C@@H]1CC[N@@H+]2CCC[C@H]12 37001695 572232904 /nfs/dbraw/zinc/23/29/04/572232904.db2.gz PDSMWBWXKXYHKG-DJLDLDEBSA-N 1 3 197.282 -0.314 10 0 ABAEHO C[C@H](N)C(=O)N[C@@H]1CC[N@H+]2CCC[C@H]12 37001695 572232907 /nfs/dbraw/zinc/23/29/07/572232907.db2.gz PDSMWBWXKXYHKG-DJLDLDEBSA-N 1 3 197.282 -0.314 10 0 ABAEHO C[C@@H](N)C(=O)N[C@@H]1CC[N@@H+]2CCC[C@H]12 37001696 572232963 /nfs/dbraw/zinc/23/29/63/572232963.db2.gz PDSMWBWXKXYHKG-IWSPIJDZSA-N 1 3 197.282 -0.314 10 0 ABAEHO C[C@@H](N)C(=O)N[C@@H]1CC[N@H+]2CCC[C@H]12 37001696 572232966 /nfs/dbraw/zinc/23/29/66/572232966.db2.gz PDSMWBWXKXYHKG-IWSPIJDZSA-N 1 3 197.282 -0.314 10 0 ABAEHO C[C@@H](N)C(=O)N[C@H]1CC[N@@H+]2CCC[C@H]12 37001698 572233058 /nfs/dbraw/zinc/23/30/58/572233058.db2.gz PDSMWBWXKXYHKG-HRDYMLBCSA-N 1 3 197.282 -0.314 10 0 ABAEHO C[C@@H](N)C(=O)N[C@H]1CC[N@H+]2CCC[C@H]12 37001698 572233062 /nfs/dbraw/zinc/23/30/62/572233062.db2.gz PDSMWBWXKXYHKG-HRDYMLBCSA-N 1 3 197.282 -0.314 10 0 ABAEHO CNCC(=O)N[C@@H]1CC[N@@H+]2CCC[C@H]12 37001731 572233366 /nfs/dbraw/zinc/23/33/66/572233366.db2.gz LGJBCCHZXWOTLT-RKDXNWHRSA-N 1 3 197.282 -0.441 10 0 ABAEHO CNCC(=O)N[C@@H]1CC[N@H+]2CCC[C@H]12 37001731 572233369 /nfs/dbraw/zinc/23/33/69/572233369.db2.gz LGJBCCHZXWOTLT-RKDXNWHRSA-N 1 3 197.282 -0.441 10 0 ABAEHO C[C@H](N)C(=O)N[C@H]1CC[N@@H+]2CCC[C@H]12 37001697 572233539 /nfs/dbraw/zinc/23/35/39/572233539.db2.gz PDSMWBWXKXYHKG-XHNCKOQMSA-N 1 3 197.282 -0.314 10 0 ABAEHO C[C@H](N)C(=O)N[C@H]1CC[N@H+]2CCC[C@H]12 37001697 572233542 /nfs/dbraw/zinc/23/35/42/572233542.db2.gz PDSMWBWXKXYHKG-XHNCKOQMSA-N 1 3 197.282 -0.314 10 0 ABAEHO CN(C)C1CC[NH+](CCC(N)=O)CC1 42250205 572234367 /nfs/dbraw/zinc/23/43/67/572234367.db2.gz DKAMAWGQVLQPGX-UHFFFAOYSA-N 1 3 199.298 -0.112 10 0 ABAEHO C[N@H+](C[C@H](O)CN)C1CC1 37080901 572234535 /nfs/dbraw/zinc/23/45/35/572234535.db2.gz GRFGVGYBDZDMNR-SSDOTTSWSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@@H+](C[C@H](O)CN)C1CC1 37080901 572234537 /nfs/dbraw/zinc/23/45/37/572234537.db2.gz GRFGVGYBDZDMNR-SSDOTTSWSA-N 1 3 144.218 -0.600 10 0 ABAEHO COC[C@@H](O)CN(C)C[C@H](C)C[NH3+] 42499302 572235249 /nfs/dbraw/zinc/23/52/49/572235249.db2.gz RKZGLUUFRMWZOM-BDAKNGLRSA-N 1 3 190.287 -0.480 10 0 ABAEHO C[N@H+](C[C@@H](O)CN)C1CC1 37080902 572235345 /nfs/dbraw/zinc/23/53/45/572235345.db2.gz GRFGVGYBDZDMNR-ZETCQYMHSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@@H+](C[C@@H](O)CN)C1CC1 37080902 572235346 /nfs/dbraw/zinc/23/53/46/572235346.db2.gz GRFGVGYBDZDMNR-ZETCQYMHSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[NH+](C)CCOc1cnc(CN)cn1 70581592 572237344 /nfs/dbraw/zinc/23/73/44/572237344.db2.gz LAKLYOXEBUHZEA-UHFFFAOYSA-N 1 3 196.254 -0.124 10 0 ABAEHO C[NH+](C)CCNc1cnc(CN)cn1 70581370 572238344 /nfs/dbraw/zinc/23/83/44/572238344.db2.gz IQICZFQBBPPAKB-UHFFFAOYSA-N 1 3 195.270 -0.091 10 0 ABAEHO CN(C)CCONC[C@H]1CCC[NH2+]1 393369098 572237927 /nfs/dbraw/zinc/23/79/27/572237927.db2.gz NPUVBYPIRROHMJ-SECBINFHSA-N 1 3 187.287 -0.179 10 0 ABAEHO COC[C@H](O)C[NH2+]C1CCNCC1 70589868 572240710 /nfs/dbraw/zinc/24/07/10/572240710.db2.gz RCQALWNCGQUDAJ-SECBINFHSA-N 1 3 188.271 -0.665 10 0 ABAEHO CCN(CCO)CCOCC[NH3+] 687714836 572250068 /nfs/dbraw/zinc/25/00/68/572250068.db2.gz KKWJRHFAKSERNI-UHFFFAOYSA-N 1 3 176.260 -0.724 10 0 ABAEHO C[C@H](CN1CCCC1)NC(N)=[NH2+] 52036096 572329863 /nfs/dbraw/zinc/32/98/63/572329863.db2.gz OEIVEXGTVAJUKG-SSDOTTSWSA-N 1 3 170.260 -0.046 10 0 ABAEHO [NH3+]C[C@@H](O)C1CCN(CCO)CC1 238623905 572333879 /nfs/dbraw/zinc/33/38/79/572333879.db2.gz SUTGQRNCSJZZFP-SECBINFHSA-N 1 3 188.271 -0.990 10 0 ABAEHO CN(C)CCN1C[C@H](CC[NH3+])CC1=O 77296698 572339520 /nfs/dbraw/zinc/33/95/20/572339520.db2.gz IAULDIGQHQALLD-SECBINFHSA-N 1 3 199.298 -0.255 10 0 ABAEHO CN(C)CCN1C[C@@H](CC[NH3+])CC1=O 77296699 572340966 /nfs/dbraw/zinc/34/09/66/572340966.db2.gz IAULDIGQHQALLD-VIFPVBQESA-N 1 3 199.298 -0.255 10 0 ABAEHO C[NH2+]C[C@H]1CC(=O)N(CCN(C)C)C1 77296697 572341588 /nfs/dbraw/zinc/34/15/88/572341588.db2.gz YLKUGPONABXJDK-SECBINFHSA-N 1 3 199.298 -0.384 10 0 ABAEHO O=C1[C@H]2C[C@@H](CN1C1CC[NH2+]CC1)N2 214818863 572345084 /nfs/dbraw/zinc/34/50/84/572345084.db2.gz CWEVEOLWCRJXPI-IONNQARKSA-N 1 3 195.266 -0.689 10 0 ABAEHO CC[C@H](C[NH3+])C(=O)N1CCCNCC1 83604234 572346697 /nfs/dbraw/zinc/34/66/97/572346697.db2.gz PMZZHWWIOGPJBB-SECBINFHSA-N 1 3 199.298 -0.207 10 0 ABAEHO CN(C)C(=O)C[C@H](N)CC[NH+](C)C 307989429 572353124 /nfs/dbraw/zinc/35/31/24/572353124.db2.gz NSJLVDZFHZJHSQ-MRVPVSSYSA-N 1 3 187.287 -0.256 10 0 ABAEHO CN(C)CC[C@@H]([NH3+])CC(=O)N(C)C 307989429 572353127 /nfs/dbraw/zinc/35/31/27/572353127.db2.gz NSJLVDZFHZJHSQ-MRVPVSSYSA-N 1 3 187.287 -0.256 10 0 ABAEHO CN(C)C(=O)C[C@@H](N)CC[NH+](C)C 307989430 572353841 /nfs/dbraw/zinc/35/38/41/572353841.db2.gz NSJLVDZFHZJHSQ-QMMMGPOBSA-N 1 3 187.287 -0.256 10 0 ABAEHO CN(C)CC[C@H]([NH3+])CC(=O)N(C)C 307989430 572353843 /nfs/dbraw/zinc/35/38/43/572353843.db2.gz NSJLVDZFHZJHSQ-QMMMGPOBSA-N 1 3 187.287 -0.256 10 0 ABAEHO CN(C)C[C@@H](C[NH3+])N1CCCC1 76580098 572354407 /nfs/dbraw/zinc/35/44/07/572354407.db2.gz VBZXFCGYIFMNNI-SECBINFHSA-N 1 3 171.288 -0.029 10 0 ABAEHO CN(C)C[C@@H](CN)[NH+]1CCCC1 76580098 572354410 /nfs/dbraw/zinc/35/44/10/572354410.db2.gz VBZXFCGYIFMNNI-SECBINFHSA-N 1 3 171.288 -0.029 10 0 ABAEHO C[NH2+]CCN[C@@H]1CCN(C)C1 196813054 572354939 /nfs/dbraw/zinc/35/49/39/572354939.db2.gz SQRFONAZHTYYQK-MRVPVSSYSA-N 1 3 157.261 -0.501 10 0 ABAEHO CN(CCC(C)(C)C[NH3+])CC(N)=O 83636895 572355782 /nfs/dbraw/zinc/35/57/82/572355782.db2.gz RRGCJDQAJNIYMP-UHFFFAOYSA-N 1 3 187.287 -0.222 10 0 ABAEHO CN(C)[C@H](C[NH3+])CN1CCCC1 76580096 572356039 /nfs/dbraw/zinc/35/60/39/572356039.db2.gz JJSIVBBEOZMZQR-SECBINFHSA-N 1 3 171.288 -0.029 10 0 ABAEHO CN1CC[C@@H](O)[C@@H]1CC[NH3+] 76576654 572355377 /nfs/dbraw/zinc/35/53/77/572355377.db2.gz BCJAERHWHTWJEF-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@@H+]1CC[C@@H](O)[C@@H]1CCN 76576654 572355381 /nfs/dbraw/zinc/35/53/81/572355381.db2.gz BCJAERHWHTWJEF-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@H+]1CC[C@@H](O)[C@@H]1CCN 76576654 572355383 /nfs/dbraw/zinc/35/53/83/572355383.db2.gz BCJAERHWHTWJEF-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO CN(C)[C@@H](C[NH3+])CN1CCCC1 76580094 572355812 /nfs/dbraw/zinc/35/58/12/572355812.db2.gz JJSIVBBEOZMZQR-VIFPVBQESA-N 1 3 171.288 -0.029 10 0 ABAEHO C[N@H+]1C[C@@H](O)CC[C@@H](N)C1 76576673 572355954 /nfs/dbraw/zinc/35/59/54/572355954.db2.gz GFPZEOQXPMRBEZ-RQJHMYQMSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@@H+]1C[C@@H](O)CC[C@@H](N)C1 76576673 572355957 /nfs/dbraw/zinc/35/59/57/572355957.db2.gz GFPZEOQXPMRBEZ-RQJHMYQMSA-N 1 3 144.218 -0.600 10 0 ABAEHO CN1CC[C@H](O)[C@@H]1CC[NH3+] 76576650 572356241 /nfs/dbraw/zinc/35/62/41/572356241.db2.gz BCJAERHWHTWJEF-BQBZGAKWSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@@H+]1CC[C@H](O)[C@@H]1CCN 76576650 572356242 /nfs/dbraw/zinc/35/62/42/572356242.db2.gz BCJAERHWHTWJEF-BQBZGAKWSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@H+]1CC[C@H](O)[C@@H]1CCN 76576650 572356246 /nfs/dbraw/zinc/35/62/46/572356246.db2.gz BCJAERHWHTWJEF-BQBZGAKWSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@H+]1C[C@@H](N)CC[C@H](O)C1 76576678 572356926 /nfs/dbraw/zinc/35/69/26/572356926.db2.gz GFPZEOQXPMRBEZ-BQBZGAKWSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@@H+]1C[C@@H](N)CC[C@H](O)C1 76576678 572356925 /nfs/dbraw/zinc/35/69/25/572356925.db2.gz GFPZEOQXPMRBEZ-BQBZGAKWSA-N 1 3 144.218 -0.600 10 0 ABAEHO CN(C)C[C@H](C[NH3+])N1CCCC1 76580101 572356983 /nfs/dbraw/zinc/35/69/83/572356983.db2.gz VBZXFCGYIFMNNI-VIFPVBQESA-N 1 3 171.288 -0.029 10 0 ABAEHO CN(C)C[C@H](CN)[NH+]1CCCC1 76580101 572356986 /nfs/dbraw/zinc/35/69/86/572356986.db2.gz VBZXFCGYIFMNNI-VIFPVBQESA-N 1 3 171.288 -0.029 10 0 ABAEHO C[NH+](C)C[C@@H](CN)N1CCOCC1 76581304 572358589 /nfs/dbraw/zinc/35/85/89/572358589.db2.gz HESGKVSBLVJTMU-SECBINFHSA-N 1 3 187.287 -0.793 10 0 ABAEHO C[NH+](C)C[C@H](CN)N1CCOCC1 76581306 572359312 /nfs/dbraw/zinc/35/93/12/572359312.db2.gz HESGKVSBLVJTMU-VIFPVBQESA-N 1 3 187.287 -0.793 10 0 ABAEHO C[C@@H]1[C@@H](C[NH3+])[C@H](O)CCN1C 76593145 572364905 /nfs/dbraw/zinc/36/49/05/572364905.db2.gz SZXONZNVRWVGAG-BWZBUEFSSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1[C@@H](CN)[C@H](O)CC[N@@H+]1C 76593145 572364908 /nfs/dbraw/zinc/36/49/08/572364908.db2.gz SZXONZNVRWVGAG-BWZBUEFSSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1[C@@H](CN)[C@H](O)CC[N@H+]1C 76593145 572364911 /nfs/dbraw/zinc/36/49/11/572364911.db2.gz SZXONZNVRWVGAG-BWZBUEFSSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[C@@H](O)[C@H](CN)C[N@@H+]1C 76593135 572366829 /nfs/dbraw/zinc/36/68/29/572366829.db2.gz YRXOKAYFMVNNQT-BWZBUEFSSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[C@@H](O)[C@H](CN)C[N@H+]1C 76593135 572366833 /nfs/dbraw/zinc/36/68/33/572366833.db2.gz YRXOKAYFMVNNQT-BWZBUEFSSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[N@@H+]1CCCC[C@H]1[C@H](O)CN 76593183 572365637 /nfs/dbraw/zinc/36/56/37/572365637.db2.gz KPUKXMPVAVWGDL-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1CCCC[C@H]1[C@H](O)CN 76593183 572365642 /nfs/dbraw/zinc/36/56/42/572365642.db2.gz KPUKXMPVAVWGDL-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO CN1CCCC[C@H]1[C@H](O)C[NH3+] 76593183 572365644 /nfs/dbraw/zinc/36/56/44/572365644.db2.gz KPUKXMPVAVWGDL-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO CN1CCC[C@H](O)[C@H](C[NH3+])C1 76593119 572365703 /nfs/dbraw/zinc/36/57/03/572365703.db2.gz TZZFPQMVPFFOCS-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[N@@H+]1CCC[C@H](O)[C@H](CN)C1 76593119 572365709 /nfs/dbraw/zinc/36/57/09/572365709.db2.gz TZZFPQMVPFFOCS-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[N@H+]1CCC[C@H](O)[C@H](CN)C1 76593119 572365712 /nfs/dbraw/zinc/36/57/12/572365712.db2.gz TZZFPQMVPFFOCS-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@@H]1[C@H](C[NH3+])[C@H](O)CCN1C 76593140 572365779 /nfs/dbraw/zinc/36/57/79/572365779.db2.gz SZXONZNVRWVGAG-GJMOJQLCSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1[C@H](CN)[C@H](O)CC[N@@H+]1C 76593140 572365782 /nfs/dbraw/zinc/36/57/82/572365782.db2.gz SZXONZNVRWVGAG-GJMOJQLCSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1[C@H](CN)[C@H](O)CC[N@H+]1C 76593140 572365785 /nfs/dbraw/zinc/36/57/85/572365785.db2.gz SZXONZNVRWVGAG-GJMOJQLCSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[N@@H+]1CCCC[C@@H]1[C@H](O)CN 76593180 572366351 /nfs/dbraw/zinc/36/63/51/572366351.db2.gz KPUKXMPVAVWGDL-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1CCCC[C@@H]1[C@H](O)CN 76593180 572366353 /nfs/dbraw/zinc/36/63/53/572366353.db2.gz KPUKXMPVAVWGDL-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO CN1CCCC[C@@H]1[C@H](O)C[NH3+] 76593180 572366356 /nfs/dbraw/zinc/36/63/56/572366356.db2.gz KPUKXMPVAVWGDL-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO CN1CCC[C@H](O)[C@@H]1CC[NH3+] 76593150 572366499 /nfs/dbraw/zinc/36/64/99/572366499.db2.gz AYLSHRQXNYQOEO-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@@H+]1CCC[C@H](O)[C@@H]1CCN 76593150 572366504 /nfs/dbraw/zinc/36/65/04/572366504.db2.gz AYLSHRQXNYQOEO-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1CCC[C@H](O)[C@@H]1CCN 76593150 572366507 /nfs/dbraw/zinc/36/65/07/572366507.db2.gz AYLSHRQXNYQOEO-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H]1C[C@@H](O)[C@H](C[NH3+])CN1C 76593135 572366827 /nfs/dbraw/zinc/36/68/27/572366827.db2.gz YRXOKAYFMVNNQT-BWZBUEFSSA-N 1 3 158.245 -0.354 10 0 ABAEHO CN1CCC[C@@H](O)[C@H](C[NH3+])C1 76593122 572366742 /nfs/dbraw/zinc/36/67/42/572366742.db2.gz TZZFPQMVPFFOCS-HTQZYQBOSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[N@@H+]1CCC[C@@H](O)[C@H](CN)C1 76593122 572366747 /nfs/dbraw/zinc/36/67/47/572366747.db2.gz TZZFPQMVPFFOCS-HTQZYQBOSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[N@H+]1CCC[C@@H](O)[C@H](CN)C1 76593122 572366750 /nfs/dbraw/zinc/36/67/50/572366750.db2.gz TZZFPQMVPFFOCS-HTQZYQBOSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@@H]1C[C@H](O)[C@H](C[NH3+])CN1C 76593130 572367029 /nfs/dbraw/zinc/36/70/29/572367029.db2.gz YRXOKAYFMVNNQT-PRJMDXOYSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[C@H](O)[C@H](CN)C[N@@H+]1C 76593130 572367032 /nfs/dbraw/zinc/36/70/32/572367032.db2.gz YRXOKAYFMVNNQT-PRJMDXOYSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[C@H](O)[C@H](CN)C[N@H+]1C 76593130 572367036 /nfs/dbraw/zinc/36/70/36/572367036.db2.gz YRXOKAYFMVNNQT-PRJMDXOYSA-N 1 3 158.245 -0.354 10 0 ABAEHO CN1CCC[C@@H](O)[C@@H]1CC[NH3+] 76593152 572367407 /nfs/dbraw/zinc/36/74/07/572367407.db2.gz AYLSHRQXNYQOEO-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@@H+]1CCC[C@@H](O)[C@@H]1CCN 76593152 572367413 /nfs/dbraw/zinc/36/74/13/572367413.db2.gz AYLSHRQXNYQOEO-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1CCC[C@@H](O)[C@@H]1CCN 76593152 572367417 /nfs/dbraw/zinc/36/74/17/572367417.db2.gz AYLSHRQXNYQOEO-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO CCCCOCC(CN)(CN)C[NH3+] 238222471 572369998 /nfs/dbraw/zinc/36/99/98/572369998.db2.gz QVIXUSJKKZNZOO-UHFFFAOYSA-N 1 3 189.303 -0.334 10 0 ABAEHO C[C@H](C[NH3+])OCCN(C)C 52669602 572372425 /nfs/dbraw/zinc/37/24/25/572372425.db2.gz KVIQVLORHAXLQG-SSDOTTSWSA-N 1 3 146.234 -0.088 10 0 ABAEHO [NH3+]C[C@@H]1CN2CCC(CC2)[C@@H]1O 76598136 572376191 /nfs/dbraw/zinc/37/61/91/572376191.db2.gz WANSWVLEVCYIGH-BDAKNGLRSA-N 1 3 170.256 -0.352 10 0 ABAEHO NC[C@@H]1C[NH+]2CCC(CC2)[C@@H]1O 76598136 572376200 /nfs/dbraw/zinc/37/62/00/572376200.db2.gz WANSWVLEVCYIGH-BDAKNGLRSA-N 1 3 170.256 -0.352 10 0 ABAEHO CN(C)CCNC(=O)/C=C\C[NH3+] 308003561 572377658 /nfs/dbraw/zinc/37/76/58/572377658.db2.gz JPTMSDBGEDNIOZ-ARJAWSKDSA-N 1 3 171.244 -0.821 10 0 ABAEHO [NH3+]C[C@H]1CN2CCC(CC2)[C@H]1O 76598141 572377844 /nfs/dbraw/zinc/37/78/44/572377844.db2.gz WANSWVLEVCYIGH-DTWKUNHWSA-N 1 3 170.256 -0.352 10 0 ABAEHO NC[C@H]1C[NH+]2CCC(CC2)[C@H]1O 76598141 572377846 /nfs/dbraw/zinc/37/78/46/572377846.db2.gz WANSWVLEVCYIGH-DTWKUNHWSA-N 1 3 170.256 -0.352 10 0 ABAEHO CN(C)CCNC(=O)/C=C/C[NH3+] 308003562 572377938 /nfs/dbraw/zinc/37/79/38/572377938.db2.gz JPTMSDBGEDNIOZ-ONEGZZNKSA-N 1 3 171.244 -0.821 10 0 ABAEHO [NH3+]C[C@@H]1CN2CCC(CC2)[C@H]1O 76598137 572377981 /nfs/dbraw/zinc/37/79/81/572377981.db2.gz WANSWVLEVCYIGH-RKDXNWHRSA-N 1 3 170.256 -0.352 10 0 ABAEHO NC[C@@H]1C[NH+]2CCC(CC2)[C@H]1O 76598137 572377985 /nfs/dbraw/zinc/37/79/85/572377985.db2.gz WANSWVLEVCYIGH-RKDXNWHRSA-N 1 3 170.256 -0.352 10 0 ABAEHO [NH3+]C[C@H]1CN2CCC(CC2)[C@@H]1O 76598140 572378153 /nfs/dbraw/zinc/37/81/53/572378153.db2.gz WANSWVLEVCYIGH-IUCAKERBSA-N 1 3 170.256 -0.352 10 0 ABAEHO NC[C@H]1C[NH+]2CCC(CC2)[C@@H]1O 76598140 572378158 /nfs/dbraw/zinc/37/81/58/572378158.db2.gz WANSWVLEVCYIGH-IUCAKERBSA-N 1 3 170.256 -0.352 10 0 ABAEHO [NH3+]CC[C@@H]1CCN2CCN1CC2 76597769 572383371 /nfs/dbraw/zinc/38/33/71/572383371.db2.gz ACUKPKXPGYKLQG-SECBINFHSA-N 1 3 169.272 -0.275 10 0 ABAEHO [NH3+]CC[C@H]1CCN2CCN1CC2 76597771 572383505 /nfs/dbraw/zinc/38/35/05/572383505.db2.gz ACUKPKXPGYKLQG-VIFPVBQESA-N 1 3 169.272 -0.275 10 0 ABAEHO O[C@H]1CN[C@@H](C[NH2+]CCCF)C1 308001886 572383761 /nfs/dbraw/zinc/38/37/61/572383761.db2.gz HZBKPYQFNJXTSH-HTQZYQBOSA-N 1 3 176.235 -0.342 10 0 ABAEHO O[C@H]1CN[C@H](C[NH2+]CCCF)C1 308001896 572384567 /nfs/dbraw/zinc/38/45/67/572384567.db2.gz HZBKPYQFNJXTSH-JGVFFNPUSA-N 1 3 176.235 -0.342 10 0 ABAEHO [NH3+]CC[C@@H]1CN2CCCN1CC2 76597766 572385621 /nfs/dbraw/zinc/38/56/21/572385621.db2.gz ILSCHZMWSDSUTB-SECBINFHSA-N 1 3 169.272 -0.275 10 0 ABAEHO C[C@@H](N)C1C[NH2+]C1 83591406 572388700 /nfs/dbraw/zinc/38/87/00/572388700.db2.gz WKDZCGJUMQDWBM-SCSAIBSYSA-N 1 3 100.165 -0.447 10 0 ABAEHO NCc1cccc(C[NH3+])c1OCCO 238684143 572388940 /nfs/dbraw/zinc/38/89/40/572388940.db2.gz KMJNGQMSVZZALJ-UHFFFAOYSA-N 1 3 196.250 -0.025 10 0 ABAEHO C[C@]1(C[NH2+]CCF)COC[C@@H]1N 308007816 572393002 /nfs/dbraw/zinc/39/30/02/572393002.db2.gz NNJGBEALIYWTMK-YUMQZZPRSA-N 1 3 176.235 -0.091 10 0 ABAEHO [NH3+]CCCCN1CCCNC(=O)C1 83747752 572390428 /nfs/dbraw/zinc/39/04/28/572390428.db2.gz HBJUPLOHRSDZSM-UHFFFAOYSA-N 1 3 185.271 -0.453 10 0 ABAEHO CN1CCCO[C@@H]([C@H](O)C[NH3+])C1 76600404 572390833 /nfs/dbraw/zinc/39/08/33/572390833.db2.gz NOEJFAURMNELBD-HTQZYQBOSA-N 1 3 174.244 -0.973 10 0 ABAEHO C[NH2+]C[C@H]1CCN([C@@H](C)CO)C1 308007980 572391283 /nfs/dbraw/zinc/39/12/83/572391283.db2.gz NPTMTYASIOCBGF-DTWKUNHWSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[NH2+]C[C@@H]1CCN([C@@H](C)CO)C1 308007988 572392404 /nfs/dbraw/zinc/39/24/04/572392404.db2.gz NPTMTYASIOCBGF-IUCAKERBSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[C@@]1(C[NH2+]CCF)COC[C@@H]1N 308007787 572392732 /nfs/dbraw/zinc/39/27/32/572392732.db2.gz NNJGBEALIYWTMK-JGVFFNPUSA-N 1 3 176.235 -0.091 10 0 ABAEHO C[C@@]1(C[NH2+]CCF)COC[C@H]1N 308007782 572393031 /nfs/dbraw/zinc/39/30/31/572393031.db2.gz NNJGBEALIYWTMK-HTQZYQBOSA-N 1 3 176.235 -0.091 10 0 ABAEHO C[C@@H]1C[C@@](C[NH3+])(NCCO)CCO1 83758293 572393263 /nfs/dbraw/zinc/39/32/63/572393263.db2.gz ODJWQZSWRLTMHN-BDAKNGLRSA-N 1 3 188.271 -0.535 10 0 ABAEHO [NH3+]CC1(NCCO)CCOCC1 83758440 572394523 /nfs/dbraw/zinc/39/45/23/572394523.db2.gz INYXKICDCPQCKY-UHFFFAOYSA-N 1 3 174.244 -0.924 10 0 ABAEHO CN1CCCO[C@H]([C@H](O)C[NH3+])C1 76600401 572393312 /nfs/dbraw/zinc/39/33/12/572393312.db2.gz NOEJFAURMNELBD-SFYZADRCSA-N 1 3 174.244 -0.973 10 0 ABAEHO CC[C@@H](C)[C@@H](C[NH3+])NCCO 83758397 572393507 /nfs/dbraw/zinc/39/35/07/572393507.db2.gz ACDHQWPMUZHPMQ-HTQZYQBOSA-N 1 3 160.261 -0.058 10 0 ABAEHO C[NH2+]C[C@@H]1CCN([C@H](C)CO)C1 308007964 572393535 /nfs/dbraw/zinc/39/35/35/572393535.db2.gz NPTMTYASIOCBGF-BDAKNGLRSA-N 1 3 172.272 -0.092 10 0 ABAEHO C[NH2+]C[C@H]1CCN([C@H](C)CO)C1 308007996 572393902 /nfs/dbraw/zinc/39/39/02/572393902.db2.gz NPTMTYASIOCBGF-RKDXNWHRSA-N 1 3 172.272 -0.092 10 0 ABAEHO [NH3+]C[C@@H](NCCO)[C@H]1CCCOC1 83758236 572393941 /nfs/dbraw/zinc/39/39/41/572393941.db2.gz GGNJDUDIMMNIDD-DTWKUNHWSA-N 1 3 188.271 -0.678 10 0 ABAEHO [NH3+]C[C@@]1(NCCO)CCCOCC1 83758108 572394016 /nfs/dbraw/zinc/39/40/16/572394016.db2.gz JVQZGEZDGCNSNC-SECBINFHSA-N 1 3 188.271 -0.534 10 0 ABAEHO C[C@@H]1C[C@](C[NH3+])(NCCO)CCO1 83758295 572394491 /nfs/dbraw/zinc/39/44/91/572394491.db2.gz ODJWQZSWRLTMHN-RKDXNWHRSA-N 1 3 188.271 -0.535 10 0 ABAEHO CC[C@@H](C)[C@H](C[NH3+])NCCO 83758399 572394264 /nfs/dbraw/zinc/39/42/64/572394264.db2.gz ACDHQWPMUZHPMQ-SFYZADRCSA-N 1 3 160.261 -0.058 10 0 ABAEHO C[C@]1(C[NH2+]CCF)COC[C@H]1N 308007802 572394306 /nfs/dbraw/zinc/39/43/06/572394306.db2.gz NNJGBEALIYWTMK-SFYZADRCSA-N 1 3 176.235 -0.091 10 0 ABAEHO CC[C@H](C)[C@H](C[NH3+])NCCO 83758400 572394500 /nfs/dbraw/zinc/39/45/00/572394500.db2.gz ACDHQWPMUZHPMQ-YUMQZZPRSA-N 1 3 160.261 -0.058 10 0 ABAEHO [NH3+]C[C@]1(NCCO)CCCOCC1 83758109 572394974 /nfs/dbraw/zinc/39/49/74/572394974.db2.gz JVQZGEZDGCNSNC-VIFPVBQESA-N 1 3 188.271 -0.534 10 0 ABAEHO CC(C)C[C@@H](C[NH3+])NCCO 83758313 572395140 /nfs/dbraw/zinc/39/51/40/572395140.db2.gz YUBZUJUVIVAMGJ-QMMMGPOBSA-N 1 3 160.261 -0.058 10 0 ABAEHO CC(C)NC[C@@H](O)[C@@H]1C=CC[NH2+]1 308009328 572395242 /nfs/dbraw/zinc/39/52/42/572395242.db2.gz OGADLGBGABIUMK-DTWKUNHWSA-N 1 3 170.256 -0.127 10 0 ABAEHO CC(C)[NH2+]C[C@@H](O)[C@@H]1C=CCN1 308009328 572395243 /nfs/dbraw/zinc/39/52/43/572395243.db2.gz OGADLGBGABIUMK-DTWKUNHWSA-N 1 3 170.256 -0.127 10 0 ABAEHO CC(C)NC[C@@H](O)[C@H]1C=CC[NH2+]1 308009336 572395715 /nfs/dbraw/zinc/39/57/15/572395715.db2.gz OGADLGBGABIUMK-RKDXNWHRSA-N 1 3 170.256 -0.127 10 0 ABAEHO CC(C)[NH2+]C[C@@H](O)[C@H]1C=CCN1 308009336 572395722 /nfs/dbraw/zinc/39/57/22/572395722.db2.gz OGADLGBGABIUMK-RKDXNWHRSA-N 1 3 170.256 -0.127 10 0 ABAEHO [NH3+]C[C@@H](NCCO)C1CCOCC1 83758185 572396333 /nfs/dbraw/zinc/39/63/33/572396333.db2.gz AJFVVVRRHSRZGP-SECBINFHSA-N 1 3 188.271 -0.678 10 0 ABAEHO CC[C@H](C)[C@@H](C[NH3+])NCCO 83758398 572396497 /nfs/dbraw/zinc/39/64/97/572396497.db2.gz ACDHQWPMUZHPMQ-JGVFFNPUSA-N 1 3 160.261 -0.058 10 0 ABAEHO CNC[C@@H]([NH3+])CCOC 52810766 572396542 /nfs/dbraw/zinc/39/65/42/572396542.db2.gz PGHZLHPFZVANKW-LURJTMIESA-N 1 3 132.207 -0.430 10 0 ABAEHO CC(C)[NH2+]C[C@H](O)[C@@H]1C=CCN1 308009332 572397016 /nfs/dbraw/zinc/39/70/16/572397016.db2.gz OGADLGBGABIUMK-IUCAKERBSA-N 1 3 170.256 -0.127 10 0 ABAEHO CC(C)NC[C@H](O)[C@@H]1C=CC[NH2+]1 308009332 572397011 /nfs/dbraw/zinc/39/70/11/572397011.db2.gz OGADLGBGABIUMK-IUCAKERBSA-N 1 3 170.256 -0.127 10 0 ABAEHO CNC[C@H]([NH3+])CCOC 52810765 572397070 /nfs/dbraw/zinc/39/70/70/572397070.db2.gz PGHZLHPFZVANKW-ZCFIWIBFSA-N 1 3 132.207 -0.430 10 0 ABAEHO [NH3+]C[C@H](NCCO)[C@@H]1CCCOC1 83758239 572397184 /nfs/dbraw/zinc/39/71/84/572397184.db2.gz GGNJDUDIMMNIDD-BDAKNGLRSA-N 1 3 188.271 -0.678 10 0 ABAEHO C[C@H]1C[C@](C[NH3+])(NCCO)CCO1 83758296 572397368 /nfs/dbraw/zinc/39/73/68/572397368.db2.gz ODJWQZSWRLTMHN-DTWKUNHWSA-N 1 3 188.271 -0.535 10 0 ABAEHO [NH3+]C[C@@H](NCCO)[C@@H]1CCCOC1 83758237 572397798 /nfs/dbraw/zinc/39/77/98/572397798.db2.gz GGNJDUDIMMNIDD-RKDXNWHRSA-N 1 3 188.271 -0.678 10 0 ABAEHO [NH3+]CC1(NCCO)CCSCC1 83758331 572397843 /nfs/dbraw/zinc/39/78/43/572397843.db2.gz APVZXCIBNSMJSY-UHFFFAOYSA-N 1 3 190.312 -0.207 10 0 ABAEHO [NH3+]C[C@H](NCCO)[C@H]1CCCOC1 83758238 572398030 /nfs/dbraw/zinc/39/80/30/572398030.db2.gz GGNJDUDIMMNIDD-IUCAKERBSA-N 1 3 188.271 -0.678 10 0 ABAEHO C[C@H]1C[C@@](C[NH3+])(NCCO)CCO1 83758294 572398047 /nfs/dbraw/zinc/39/80/47/572398047.db2.gz ODJWQZSWRLTMHN-IUCAKERBSA-N 1 3 188.271 -0.535 10 0 ABAEHO CN(C)CCN[C@]1(C[NH3+])CCOC1 83763079 572401455 /nfs/dbraw/zinc/40/14/55/572401455.db2.gz FFKLNXWKNHTJRG-VIFPVBQESA-N 1 3 187.287 -0.745 10 0 ABAEHO COC[C@@](C)(C[NH3+])NCCN(C)C 83763287 572401760 /nfs/dbraw/zinc/40/17/60/572401760.db2.gz FKFSMMPPNYLYGB-SECBINFHSA-N 1 3 189.303 -0.499 10 0 ABAEHO COCC[C@](C)(C[NH3+])NCCCO 83775165 572401795 /nfs/dbraw/zinc/40/17/95/572401795.db2.gz RJAREALBABSCKX-SECBINFHSA-N 1 3 190.287 -0.288 10 0 ABAEHO CC[C@H](CN)[NH2+]CCN(C)C 83763106 572402025 /nfs/dbraw/zinc/40/20/25/572402025.db2.gz PSNFOWRGQRVCPU-MRVPVSSYSA-N 1 3 159.277 -0.125 10 0 ABAEHO CC[C@H](C[NH3+])NCCN(C)C 83763106 572402030 /nfs/dbraw/zinc/40/20/30/572402030.db2.gz PSNFOWRGQRVCPU-MRVPVSSYSA-N 1 3 159.277 -0.125 10 0 ABAEHO COC[C@](C)(C[NH3+])NCCN(C)C 83763289 572402302 /nfs/dbraw/zinc/40/23/02/572402302.db2.gz FKFSMMPPNYLYGB-VIFPVBQESA-N 1 3 189.303 -0.499 10 0 ABAEHO COCC[C@@](C)(C[NH3+])NCCCO 83775166 572403340 /nfs/dbraw/zinc/40/33/40/572403340.db2.gz RJAREALBABSCKX-VIFPVBQESA-N 1 3 190.287 -0.288 10 0 ABAEHO CC[C@@H](CN)[NH2+]CCN(C)C 83763103 572403488 /nfs/dbraw/zinc/40/34/88/572403488.db2.gz PSNFOWRGQRVCPU-QMMMGPOBSA-N 1 3 159.277 -0.125 10 0 ABAEHO CC[C@@H](C[NH3+])NCCN(C)C 83763103 572403489 /nfs/dbraw/zinc/40/34/89/572403489.db2.gz PSNFOWRGQRVCPU-QMMMGPOBSA-N 1 3 159.277 -0.125 10 0 ABAEHO CN(C)CCN[C@@]1(C[NH3+])CCOC1 83763081 572403495 /nfs/dbraw/zinc/40/34/95/572403495.db2.gz FFKLNXWKNHTJRG-SECBINFHSA-N 1 3 187.287 -0.745 10 0 ABAEHO [NH3+]CC1(NCCCO)CCOCC1 83775481 572404395 /nfs/dbraw/zinc/40/43/95/572404395.db2.gz KWHRWNUDDDHYJP-UHFFFAOYSA-N 1 3 188.271 -0.534 10 0 ABAEHO [NH3+]C[C@@H](NCCCO)C1CC1 83775446 572404412 /nfs/dbraw/zinc/40/44/12/572404412.db2.gz ORIOXMWHPWOZNO-MRVPVSSYSA-N 1 3 158.245 -0.304 10 0 ABAEHO [NH3+]C[C@H](NCCCO)C1CC1 83775447 572404506 /nfs/dbraw/zinc/40/45/06/572404506.db2.gz ORIOXMWHPWOZNO-QMMMGPOBSA-N 1 3 158.245 -0.304 10 0 ABAEHO [NH3+]C[C@@H](NCCCO)[C@@H]1CCOC1 83775417 572405819 /nfs/dbraw/zinc/40/58/19/572405819.db2.gz NDCGDJCTEBOVII-RKDXNWHRSA-N 1 3 188.271 -0.678 10 0 ABAEHO [NH3+]C[C@@H](NCCCO)[C@H]1CCOC1 83775418 572406370 /nfs/dbraw/zinc/40/63/70/572406370.db2.gz NDCGDJCTEBOVII-DTWKUNHWSA-N 1 3 188.271 -0.678 10 0 ABAEHO [NH3+]C[C@H](NCCCO)[C@H]1CCOC1 83775420 572406488 /nfs/dbraw/zinc/40/64/88/572406488.db2.gz NDCGDJCTEBOVII-IUCAKERBSA-N 1 3 188.271 -0.678 10 0 ABAEHO [NH3+]C[C@H](NCCCO)[C@@H]1CCOC1 83775419 572407123 /nfs/dbraw/zinc/40/71/23/572407123.db2.gz NDCGDJCTEBOVII-BDAKNGLRSA-N 1 3 188.271 -0.678 10 0 ABAEHO Cn1nnc(CN)c1CC[NH+](C)C 76608130 572409073 /nfs/dbraw/zinc/40/90/73/572409073.db2.gz WNRLAHHWFZDIPJ-UHFFFAOYSA-N 1 3 183.259 -0.622 10 0 ABAEHO CCN1CCCN(C)C[C@H]1C[NH3+] 250320568 572411083 /nfs/dbraw/zinc/41/10/83/572411083.db2.gz NCBSJWORQJMLFJ-SECBINFHSA-N 1 3 171.288 -0.029 10 0 ABAEHO CCCOCC(CN)(CN)C[NH3+] 238236625 572416842 /nfs/dbraw/zinc/41/68/42/572416842.db2.gz GIJALXVOGDYGAD-UHFFFAOYSA-N 1 3 175.276 -0.725 10 0 ABAEHO COC[C@H](C)NCCC[NH3+] 53195426 572424283 /nfs/dbraw/zinc/42/42/83/572424283.db2.gz AJOPWLVPPGGCDV-ZETCQYMHSA-N 1 3 146.234 -0.040 10 0 ABAEHO COC[C@@H](C)NCCC[NH3+] 53195427 572424828 /nfs/dbraw/zinc/42/48/28/572424828.db2.gz AJOPWLVPPGGCDV-SSDOTTSWSA-N 1 3 146.234 -0.040 10 0 ABAEHO N[C@H](C[NH3+])C1CCC(O)CC1 44477241 572425262 /nfs/dbraw/zinc/42/52/62/572425262.db2.gz GFLCUCPWSSBVPG-KAVNDROISA-N 1 3 158.245 -0.177 10 0 ABAEHO N[C@@H](C[NH3+])C1CCC(O)CC1 44477244 572427082 /nfs/dbraw/zinc/42/70/82/572427082.db2.gz GFLCUCPWSSBVPG-RRQHEKLDSA-N 1 3 158.245 -0.177 10 0 ABAEHO CC(C)(CO)C[NH2+]CCCN 83824372 572429939 /nfs/dbraw/zinc/42/99/39/572429939.db2.gz CWCXQUWBOYIBRO-UHFFFAOYSA-N 1 3 160.261 -0.057 10 0 ABAEHO CC(C)(CO)CNCCC[NH3+] 83824372 572429940 /nfs/dbraw/zinc/42/99/40/572429940.db2.gz CWCXQUWBOYIBRO-UHFFFAOYSA-N 1 3 160.261 -0.057 10 0 ABAEHO CN1CCC[C@H](N(C)CC(N)=[NH2+])C1 53245527 572430716 /nfs/dbraw/zinc/43/07/16/572430716.db2.gz MVYVSZSRFNMCJM-QMMMGPOBSA-N 1 3 184.287 -0.052 10 0 ABAEHO CN1CCSC[C@@H]1C[C@H](O)C[NH3+] 76634811 572432812 /nfs/dbraw/zinc/43/28/12/572432812.db2.gz YYHSEHJBTDHLIB-YUMQZZPRSA-N 1 3 190.312 -0.257 10 0 ABAEHO CN1CCSC[C@H]1C[C@H](O)C[NH3+] 76634813 572433199 /nfs/dbraw/zinc/43/31/99/572433199.db2.gz YYHSEHJBTDHLIB-SFYZADRCSA-N 1 3 190.312 -0.257 10 0 ABAEHO CC[N@H+](C)CCNC(=O)C1(N)CC1 83835883 572434341 /nfs/dbraw/zinc/43/43/41/572434341.db2.gz RTSQXLJKNPOBDB-UHFFFAOYSA-N 1 3 185.271 -0.454 10 0 ABAEHO CC[N@@H+](C)CCNC(=O)C1(N)CC1 83835883 572434345 /nfs/dbraw/zinc/43/43/45/572434345.db2.gz RTSQXLJKNPOBDB-UHFFFAOYSA-N 1 3 185.271 -0.454 10 0 ABAEHO C[C@@H](C[NH+](C)C)NC(=O)C(C)(C)N 83883952 572440008 /nfs/dbraw/zinc/44/00/08/572440008.db2.gz INAHYSZLSZIVKI-ZETCQYMHSA-N 1 3 187.287 -0.210 10 0 ABAEHO C[C@H](NCC1CC[NH+](C)CC1)C(N)=O 44518293 572441684 /nfs/dbraw/zinc/44/16/84/572441684.db2.gz TWNNXZSAGNMSAY-QMMMGPOBSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@H](C[NH+](C)C)NC(=O)C(C)(C)N 83883953 572441397 /nfs/dbraw/zinc/44/13/97/572441397.db2.gz INAHYSZLSZIVKI-SSDOTTSWSA-N 1 3 187.287 -0.210 10 0 ABAEHO CN1C[C@H](C[NH3+])[C@H]2CCOC[C@H]21 250553552 572441567 /nfs/dbraw/zinc/44/15/67/572441567.db2.gz AQKACSYAQFGSKW-DJLDLDEBSA-N 1 3 170.256 -0.088 10 0 ABAEHO CN1CCC[C@H]1C(=O)N1CC[C@@H]([NH3+])C1 250551596 572441886 /nfs/dbraw/zinc/44/18/86/572441886.db2.gz AHKYJWDZYUUZIO-BDAKNGLRSA-N 1 3 197.282 -0.360 10 0 ABAEHO CN1C[C@H](C[NH3+])[C@@H]2CCOC[C@@H]21 250553550 572442327 /nfs/dbraw/zinc/44/23/27/572442327.db2.gz AQKACSYAQFGSKW-CIUDSAMLSA-N 1 3 170.256 -0.088 10 0 ABAEHO [NH3+]C[C@@]1(O)CCCN(CCCO)C1 238805324 572442635 /nfs/dbraw/zinc/44/26/35/572442635.db2.gz UIWLIZKDXHVTKO-VIFPVBQESA-N 1 3 188.271 -0.846 10 0 ABAEHO NC[C@@]1(O)CCC[N@H+](CCCO)C1 238805324 572442639 /nfs/dbraw/zinc/44/26/39/572442639.db2.gz UIWLIZKDXHVTKO-VIFPVBQESA-N 1 3 188.271 -0.846 10 0 ABAEHO NC[C@@]1(O)CCC[N@@H+](CCCO)C1 238805324 572442643 /nfs/dbraw/zinc/44/26/43/572442643.db2.gz UIWLIZKDXHVTKO-VIFPVBQESA-N 1 3 188.271 -0.846 10 0 ABAEHO CN1C[C@H](C[NH3+])[C@@H]2CCOC[C@H]21 250553554 572443620 /nfs/dbraw/zinc/44/36/20/572443620.db2.gz AQKACSYAQFGSKW-XHNCKOQMSA-N 1 3 170.256 -0.088 10 0 ABAEHO CN1CCC[C@@H]1C(=O)N1CC[C@@H]([NH3+])C1 250551597 572443920 /nfs/dbraw/zinc/44/39/20/572443920.db2.gz AHKYJWDZYUUZIO-RKDXNWHRSA-N 1 3 197.282 -0.360 10 0 ABAEHO CN1CCc2nc(CC[NH3+])n(C)c2C1 76636190 572444565 /nfs/dbraw/zinc/44/45/65/572444565.db2.gz NGUGPCSJBZITND-UHFFFAOYSA-N 1 3 194.282 -0.091 10 0 ABAEHO CN(C)CCc1nncn1CCC[NH3+] 74239143 572445179 /nfs/dbraw/zinc/44/51/79/572445179.db2.gz DRTTXEYIGJCJPN-UHFFFAOYSA-N 1 3 197.286 -0.269 10 0 ABAEHO [NH3+]C[C@H](O)C1CCN(CCO)CC1 238806020 572445348 /nfs/dbraw/zinc/44/53/48/572445348.db2.gz SUTGQRNCSJZZFP-VIFPVBQESA-N 1 3 188.271 -0.990 10 0 ABAEHO Cc1nnc(CC[NH3+])n1CCN(C)C 74239142 572446025 /nfs/dbraw/zinc/44/60/25/572446025.db2.gz CAOACRODJNXAMG-UHFFFAOYSA-N 1 3 197.286 -0.351 10 0 ABAEHO CCN(CC)CCN(N)CC[NH3+] 238242268 572450246 /nfs/dbraw/zinc/45/02/46/572450246.db2.gz JHAUPKUKTHYZPM-UHFFFAOYSA-N 1 3 174.292 -0.537 10 0 ABAEHO CCNC[C@](C)(O)[C@H]1C=CC[NH2+]1 308031205 572451138 /nfs/dbraw/zinc/45/11/38/572451138.db2.gz ZYOHQISJGJOUNR-BDAKNGLRSA-N 1 3 170.256 -0.125 10 0 ABAEHO CC[NH2+]C[C@](C)(O)[C@H]1C=CCN1 308031205 572451141 /nfs/dbraw/zinc/45/11/41/572451141.db2.gz ZYOHQISJGJOUNR-BDAKNGLRSA-N 1 3 170.256 -0.125 10 0 ABAEHO CCNC[C@](C)(O)[C@@H]1C=CC[NH2+]1 308031214 572453509 /nfs/dbraw/zinc/45/35/09/572453509.db2.gz ZYOHQISJGJOUNR-IUCAKERBSA-N 1 3 170.256 -0.125 10 0 ABAEHO CC[NH2+]C[C@](C)(O)[C@@H]1C=CCN1 308031214 572453513 /nfs/dbraw/zinc/45/35/13/572453513.db2.gz ZYOHQISJGJOUNR-IUCAKERBSA-N 1 3 170.256 -0.125 10 0 ABAEHO CCNC[C@@](C)(O)[C@@H]1C=CC[NH2+]1 308031209 572454576 /nfs/dbraw/zinc/45/45/76/572454576.db2.gz ZYOHQISJGJOUNR-DTWKUNHWSA-N 1 3 170.256 -0.125 10 0 ABAEHO CC[NH2+]C[C@@](C)(O)[C@@H]1C=CCN1 308031209 572454581 /nfs/dbraw/zinc/45/45/81/572454581.db2.gz ZYOHQISJGJOUNR-DTWKUNHWSA-N 1 3 170.256 -0.125 10 0 ABAEHO CNCC[NH2+][C@@H](C)COC 53387742 572456607 /nfs/dbraw/zinc/45/66/07/572456607.db2.gz ADMHEGFGDMXPEV-ZETCQYMHSA-N 1 3 146.234 -0.170 10 0 ABAEHO CNCC[NH2+][C@H](C)COC 53387745 572456741 /nfs/dbraw/zinc/45/67/41/572456741.db2.gz ADMHEGFGDMXPEV-SSDOTTSWSA-N 1 3 146.234 -0.170 10 0 ABAEHO CN1CC[C@](C[NH3+])(NC2CC2)C1 61990753 572469223 /nfs/dbraw/zinc/46/92/23/572469223.db2.gz RCWHAFNBVQZVFV-SECBINFHSA-N 1 3 169.272 -0.229 10 0 ABAEHO CN1CC[C@@](C[NH3+])(NC2CC2)C1 61990752 572469680 /nfs/dbraw/zinc/46/96/80/572469680.db2.gz RCWHAFNBVQZVFV-VIFPVBQESA-N 1 3 169.272 -0.229 10 0 ABAEHO CN1CCC[C@H](O)[C@H]1CC[NH3+] 250555138 572471078 /nfs/dbraw/zinc/47/10/78/572471078.db2.gz AYLSHRQXNYQOEO-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@@H+]1CCC[C@H](O)[C@H]1CCN 250555138 572471084 /nfs/dbraw/zinc/47/10/84/572471084.db2.gz AYLSHRQXNYQOEO-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1CCC[C@H](O)[C@H]1CCN 250555138 572471087 /nfs/dbraw/zinc/47/10/87/572471087.db2.gz AYLSHRQXNYQOEO-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO CN1CC[C@H](NCCC[NH3+])C1 61988947 572471173 /nfs/dbraw/zinc/47/11/73/572471173.db2.gz KPVMDACXQXWTTP-QMMMGPOBSA-N 1 3 157.261 -0.371 10 0 ABAEHO CN1CC[C@@H](NCCC[NH3+])C1 61988950 572471732 /nfs/dbraw/zinc/47/17/32/572471732.db2.gz KPVMDACXQXWTTP-MRVPVSSYSA-N 1 3 157.261 -0.371 10 0 ABAEHO CN(C)CCc1n[nH]c2c1C[C@@H]([NH3+])C2 74246010 572471943 /nfs/dbraw/zinc/47/19/43/572471943.db2.gz OIPBAFLGJVKJNT-SSDOTTSWSA-N 1 3 194.282 -0.060 10 0 ABAEHO CN(C)CCc1n[nH]c2c1C[C@H]([NH3+])C2 74246011 572472463 /nfs/dbraw/zinc/47/24/63/572472463.db2.gz OIPBAFLGJVKJNT-ZETCQYMHSA-N 1 3 194.282 -0.060 10 0 ABAEHO CN1CCC[C@@H](O)[C@H]1CC[NH3+] 250555135 572473259 /nfs/dbraw/zinc/47/32/59/572473259.db2.gz AYLSHRQXNYQOEO-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@@H+]1CCC[C@@H](O)[C@H]1CCN 250555135 572473262 /nfs/dbraw/zinc/47/32/62/572473262.db2.gz AYLSHRQXNYQOEO-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1CCC[C@@H](O)[C@H]1CCN 250555135 572473264 /nfs/dbraw/zinc/47/32/64/572473264.db2.gz AYLSHRQXNYQOEO-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1CCC[C@@]2(C(N)=O)CNCC[C@@H]12 250556174 572477301 /nfs/dbraw/zinc/47/73/01/572477301.db2.gz BDYOAKTUYNHEQB-PSASIEDQSA-N 1 3 197.282 -0.454 10 0 ABAEHO CN1CC[C@H](O)[C@H]1CC[NH3+] 250555756 572474513 /nfs/dbraw/zinc/47/45/13/572474513.db2.gz BCJAERHWHTWJEF-RQJHMYQMSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@@H+]1CC[C@H](O)[C@H]1CCN 250555756 572474515 /nfs/dbraw/zinc/47/45/15/572474515.db2.gz BCJAERHWHTWJEF-RQJHMYQMSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@H+]1CC[C@H](O)[C@H]1CCN 250555756 572474519 /nfs/dbraw/zinc/47/45/19/572474519.db2.gz BCJAERHWHTWJEF-RQJHMYQMSA-N 1 3 144.218 -0.600 10 0 ABAEHO CN(C)CCS[C@H]1C[NH2+]C[C@H]1O 87417186 572475276 /nfs/dbraw/zinc/47/52/76/572475276.db2.gz AXSTWZJGPJELHI-SFYZADRCSA-N 1 3 190.312 -0.386 10 0 ABAEHO COC(=O)[C@@H]1CCN(CCC[NH3+])C1 87416392 572478481 /nfs/dbraw/zinc/47/84/81/572478481.db2.gz OUIOVLHGRLQNOF-MRVPVSSYSA-N 1 3 186.255 -0.170 10 0 ABAEHO C[C@@H]([NH3+])[C@@H](CO)SCCN(C)C 87417670 572475581 /nfs/dbraw/zinc/47/55/81/572475581.db2.gz FXAMYCXELYNRGY-HTQZYQBOSA-N 1 3 192.328 -0.011 10 0 ABAEHO C[C@H]([NH3+])[C@@H](CO)SCCN(C)C 87417669 572475676 /nfs/dbraw/zinc/47/56/76/572475676.db2.gz FXAMYCXELYNRGY-JGVFFNPUSA-N 1 3 192.328 -0.011 10 0 ABAEHO C[C@H]([NH3+])[C@H](CO)SCCN(C)C 87417671 572475725 /nfs/dbraw/zinc/47/57/25/572475725.db2.gz FXAMYCXELYNRGY-YUMQZZPRSA-N 1 3 192.328 -0.011 10 0 ABAEHO CN(C)CCSC[C@H]([NH3+])CCO 87417385 572475982 /nfs/dbraw/zinc/47/59/82/572475982.db2.gz BLBIJYMBCXIKOG-MRVPVSSYSA-N 1 3 192.328 -0.009 10 0 ABAEHO CN(C)CCS[C@@H]1C[NH2+]C[C@@H]1O 87417183 572476270 /nfs/dbraw/zinc/47/62/70/572476270.db2.gz AXSTWZJGPJELHI-JGVFFNPUSA-N 1 3 190.312 -0.386 10 0 ABAEHO CN(C)CCSC[C@@H](O)C[NH3+] 87416927 572476383 /nfs/dbraw/zinc/47/63/83/572476383.db2.gz YMSIPYVQJOTQKN-ZETCQYMHSA-N 1 3 178.301 -0.399 10 0 ABAEHO CN(C)CCS[C@H]1C[NH2+]C[C@@H]1O 87417184 572476562 /nfs/dbraw/zinc/47/65/62/572476562.db2.gz AXSTWZJGPJELHI-YUMQZZPRSA-N 1 3 190.312 -0.386 10 0 ABAEHO CN(C)CCSC[C@H](O)C[NH3+] 87416926 572476932 /nfs/dbraw/zinc/47/69/32/572476932.db2.gz YMSIPYVQJOTQKN-SSDOTTSWSA-N 1 3 178.301 -0.399 10 0 ABAEHO CC[NH2+]C[C@]12CCO[C@H]1CNC2 141447592 572479341 /nfs/dbraw/zinc/47/93/41/572479341.db2.gz KAURAYLPINSJFD-IUCAKERBSA-N 1 3 170.256 -0.026 10 0 ABAEHO C[N@H+]1CC[C@@H]([C@@H](N)CO)C1 250629558 572479342 /nfs/dbraw/zinc/47/93/42/572479342.db2.gz QVBRZBLPOGKVDO-RQJHMYQMSA-N 1 3 144.218 -0.742 10 0 ABAEHO CC[C@@H](C)OCC(CN)(CN)C[NH3+] 238259583 572477062 /nfs/dbraw/zinc/47/70/62/572477062.db2.gz NMTOSOKDAWRDEH-MRVPVSSYSA-N 1 3 189.303 -0.336 10 0 ABAEHO CCNC[C@]12CCO[C@H]1C[NH2+]C2 141447592 572479343 /nfs/dbraw/zinc/47/93/43/572479343.db2.gz KAURAYLPINSJFD-IUCAKERBSA-N 1 3 170.256 -0.026 10 0 ABAEHO C[N@@H+]1CCNCC[C@H]1CCO 141467754 572479357 /nfs/dbraw/zinc/47/93/57/572479357.db2.gz ICBYRTIKASDGSE-QMMMGPOBSA-N 1 3 158.245 -0.338 10 0 ABAEHO C[N@@H+]1CCC[C@@]2(C(N)=O)CNCC[C@@H]12 250556174 572477296 /nfs/dbraw/zinc/47/72/96/572477296.db2.gz BDYOAKTUYNHEQB-PSASIEDQSA-N 1 3 197.282 -0.454 10 0 ABAEHO C[NH2+]C[C@@H](O)CSCCN(C)C 87416933 572477393 /nfs/dbraw/zinc/47/73/93/572477393.db2.gz UUVOQRSCCQOGHZ-MRVPVSSYSA-N 1 3 192.328 -0.139 10 0 ABAEHO CN1CC[C@@H](O)[C@H]1CC[NH3+] 250555753 572477436 /nfs/dbraw/zinc/47/74/36/572477436.db2.gz BCJAERHWHTWJEF-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@@H+]1CC[C@@H](O)[C@H]1CCN 250555753 572477439 /nfs/dbraw/zinc/47/74/39/572477439.db2.gz BCJAERHWHTWJEF-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@H+]1CC[C@@H](O)[C@H]1CCN 250555753 572477442 /nfs/dbraw/zinc/47/74/42/572477442.db2.gz BCJAERHWHTWJEF-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@@H+]1CCC[C@]2(C(N)=O)CNCC[C@@H]12 250556175 572477492 /nfs/dbraw/zinc/47/74/92/572477492.db2.gz BDYOAKTUYNHEQB-SCZZXKLOSA-N 1 3 197.282 -0.454 10 0 ABAEHO C[N@H+]1CCC[C@]2(C(N)=O)CNCC[C@@H]12 250556175 572477494 /nfs/dbraw/zinc/47/74/94/572477494.db2.gz BDYOAKTUYNHEQB-SCZZXKLOSA-N 1 3 197.282 -0.454 10 0 ABAEHO CN(C)CCS[C@@H]1C[NH2+]C[C@H]1O 87417185 572477521 /nfs/dbraw/zinc/47/75/21/572477521.db2.gz AXSTWZJGPJELHI-HTQZYQBOSA-N 1 3 190.312 -0.386 10 0 ABAEHO C[NH2+]C[C@H](O)CSCCN(C)C 87416932 572477606 /nfs/dbraw/zinc/47/76/06/572477606.db2.gz UUVOQRSCCQOGHZ-QMMMGPOBSA-N 1 3 192.328 -0.139 10 0 ABAEHO CN(C)CCSC[C@@H]([NH3+])CCO 87417386 572478284 /nfs/dbraw/zinc/47/82/84/572478284.db2.gz BLBIJYMBCXIKOG-QMMMGPOBSA-N 1 3 192.328 -0.009 10 0 ABAEHO CC[NH2+]C[C@]12CCO[C@@H]1CNC2 141447233 572478559 /nfs/dbraw/zinc/47/85/59/572478559.db2.gz KAURAYLPINSJFD-BDAKNGLRSA-N 1 3 170.256 -0.026 10 0 ABAEHO CCNC[C@]12CCO[C@@H]1C[NH2+]C2 141447233 572478562 /nfs/dbraw/zinc/47/85/62/572478562.db2.gz KAURAYLPINSJFD-BDAKNGLRSA-N 1 3 170.256 -0.026 10 0 ABAEHO COC(=O)[C@H]1CCN(CCC[NH3+])C1 87416393 572478693 /nfs/dbraw/zinc/47/86/93/572478693.db2.gz OUIOVLHGRLQNOF-QMMMGPOBSA-N 1 3 186.255 -0.170 10 0 ABAEHO CC[NH2+]C[C@@]12CCO[C@H]1CNC2 141447401 572478743 /nfs/dbraw/zinc/47/87/43/572478743.db2.gz KAURAYLPINSJFD-DTWKUNHWSA-N 1 3 170.256 -0.026 10 0 ABAEHO CCNC[C@@]12CCO[C@H]1C[NH2+]C2 141447401 572478746 /nfs/dbraw/zinc/47/87/46/572478746.db2.gz KAURAYLPINSJFD-DTWKUNHWSA-N 1 3 170.256 -0.026 10 0 ABAEHO COCCCNC[C@H](C)[NH3+] 53490660 572478861 /nfs/dbraw/zinc/47/88/61/572478861.db2.gz SEYJJUPFZNCJQE-ZETCQYMHSA-N 1 3 146.234 -0.040 10 0 ABAEHO COCCCNC[C@@H](C)[NH3+] 53490661 572479033 /nfs/dbraw/zinc/47/90/33/572479033.db2.gz SEYJJUPFZNCJQE-SSDOTTSWSA-N 1 3 146.234 -0.040 10 0 ABAEHO C[N@H+]1CCNCC[C@H]1CCO 141467754 572479362 /nfs/dbraw/zinc/47/93/62/572479362.db2.gz ICBYRTIKASDGSE-QMMMGPOBSA-N 1 3 158.245 -0.338 10 0 ABAEHO CC[NH2+]C[C@@]12CCO[C@@H]1CNC2 141447043 572479200 /nfs/dbraw/zinc/47/92/00/572479200.db2.gz KAURAYLPINSJFD-RKDXNWHRSA-N 1 3 170.256 -0.026 10 0 ABAEHO C[C@@H]([NH3+])[C@H](CO)SCCN(C)C 87417672 572479201 /nfs/dbraw/zinc/47/92/01/572479201.db2.gz FXAMYCXELYNRGY-SFYZADRCSA-N 1 3 192.328 -0.011 10 0 ABAEHO CCNC[C@@]12CCO[C@@H]1C[NH2+]C2 141447043 572479205 /nfs/dbraw/zinc/47/92/05/572479205.db2.gz KAURAYLPINSJFD-RKDXNWHRSA-N 1 3 170.256 -0.026 10 0 ABAEHO CN1CC[C@@H]([C@@H]([NH3+])CO)C1 250629558 572479338 /nfs/dbraw/zinc/47/93/38/572479338.db2.gz QVBRZBLPOGKVDO-RQJHMYQMSA-N 1 3 144.218 -0.742 10 0 ABAEHO C[N@@H+]1CC[C@@H]([C@@H](N)CO)C1 250629558 572479340 /nfs/dbraw/zinc/47/93/40/572479340.db2.gz QVBRZBLPOGKVDO-RQJHMYQMSA-N 1 3 144.218 -0.742 10 0 ABAEHO CN1CC[C@H]([C@@H]([NH3+])CO)C1 250629555 572479745 /nfs/dbraw/zinc/47/97/45/572479745.db2.gz QVBRZBLPOGKVDO-BQBZGAKWSA-N 1 3 144.218 -0.742 10 0 ABAEHO C[N@@H+]1CC[C@H]([C@@H](N)CO)C1 250629555 572479749 /nfs/dbraw/zinc/47/97/49/572479749.db2.gz QVBRZBLPOGKVDO-BQBZGAKWSA-N 1 3 144.218 -0.742 10 0 ABAEHO C[N@H+]1CC[C@H]([C@@H](N)CO)C1 250629555 572479754 /nfs/dbraw/zinc/47/97/54/572479754.db2.gz QVBRZBLPOGKVDO-BQBZGAKWSA-N 1 3 144.218 -0.742 10 0 ABAEHO CN1CC[C@@H]([C@@H]([NH3+])CCO)C1 250559838 572480244 /nfs/dbraw/zinc/48/02/44/572480244.db2.gz CCYNDZRZCAIYLU-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO COC(=O)[C@@H](C[NH3+])[C@@H]1CCCN1C 250576441 572481677 /nfs/dbraw/zinc/48/16/77/572481677.db2.gz FMJCUAYDOAIHJB-YUMQZZPRSA-N 1 3 186.255 -0.172 10 0 ABAEHO C[C@H](CN(C)C)N(C)C1C[NH2+]C1 713959726 572482233 /nfs/dbraw/zinc/48/22/33/572482233.db2.gz SVMVZRNRFVFPGC-MRVPVSSYSA-N 1 3 171.288 -0.160 10 0 ABAEHO C[C@H](C[NH3+])C(=O)N[C@H]1CCN(C)C1 44805363 572483217 /nfs/dbraw/zinc/48/32/17/572483217.db2.gz YPHYGQRKLANCQJ-SFYZADRCSA-N 1 3 185.271 -0.599 10 0 ABAEHO CN1CC[C@H]([C@@H]([NH3+])CCO)C1 250559839 572482539 /nfs/dbraw/zinc/48/25/39/572482539.db2.gz CCYNDZRZCAIYLU-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO COC(=O)[C@@H](C[NH3+])[C@H]1CCCN1C 250576437 572482607 /nfs/dbraw/zinc/48/26/07/572482607.db2.gz FMJCUAYDOAIHJB-JGVFFNPUSA-N 1 3 186.255 -0.172 10 0 ABAEHO C[C@@H](CN(C)C)N(C)C1C[NH2+]C1 713959727 572482927 /nfs/dbraw/zinc/48/29/27/572482927.db2.gz SVMVZRNRFVFPGC-QMMMGPOBSA-N 1 3 171.288 -0.160 10 0 ABAEHO CN(C)C[C@@H]1C[C@@H]([NH3+])CCN1C 250586044 572484588 /nfs/dbraw/zinc/48/45/88/572484588.db2.gz GPSZICMBERYMSM-IUCAKERBSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[N@@H+]1CCC[C@@H]([C@@H](N)CC(N)=O)C1 250593101 572485220 /nfs/dbraw/zinc/48/52/20/572485220.db2.gz HYDHYJCBAWITTR-SFYZADRCSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[N@H+]1CCC[C@@H]([C@@H](N)CC(N)=O)C1 250593101 572485225 /nfs/dbraw/zinc/48/52/25/572485225.db2.gz HYDHYJCBAWITTR-SFYZADRCSA-N 1 3 185.271 -0.469 10 0 ABAEHO CN(C)C[C@H]1CN(C)CC[C@H]1[NH3+] 250589657 572485578 /nfs/dbraw/zinc/48/55/78/572485578.db2.gz HEXTUPOKFZEURZ-DTWKUNHWSA-N 1 3 171.288 -0.173 10 0 ABAEHO C[N@@H+]1C[C@H](N)CC[C@@H](O)C1 250583108 572486395 /nfs/dbraw/zinc/48/63/95/572486395.db2.gz GFPZEOQXPMRBEZ-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@H+]1C[C@H](N)CC[C@@H](O)C1 250583108 572486398 /nfs/dbraw/zinc/48/63/98/572486398.db2.gz GFPZEOQXPMRBEZ-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO CN(C)C[C@@H]1C[C@H]([NH3+])CCN1C 250586040 572486418 /nfs/dbraw/zinc/48/64/18/572486418.db2.gz GPSZICMBERYMSM-BDAKNGLRSA-N 1 3 171.288 -0.031 10 0 ABAEHO CN(C)C[C@H]1CN(C)CC[C@@H]1[NH3+] 250589660 572486552 /nfs/dbraw/zinc/48/65/52/572486552.db2.gz HEXTUPOKFZEURZ-IUCAKERBSA-N 1 3 171.288 -0.173 10 0 ABAEHO C[N@@H+]1C[C@@H](N)CC[C@@H](O)C1 250583106 572486844 /nfs/dbraw/zinc/48/68/44/572486844.db2.gz GFPZEOQXPMRBEZ-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@H+]1C[C@@H](N)CC[C@@H](O)C1 250583106 572486847 /nfs/dbraw/zinc/48/68/47/572486847.db2.gz GFPZEOQXPMRBEZ-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@@H+]1CCC[C@H]([C@@H](N)CC(N)=O)C1 250593103 572487041 /nfs/dbraw/zinc/48/70/41/572487041.db2.gz HYDHYJCBAWITTR-YUMQZZPRSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[N@H+]1CCC[C@H]([C@@H](N)CC(N)=O)C1 250593103 572487043 /nfs/dbraw/zinc/48/70/43/572487043.db2.gz HYDHYJCBAWITTR-YUMQZZPRSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[N@@H+]1CC[C@H](CC[C@@H](N)C(N)=O)C1 250630926 572488252 /nfs/dbraw/zinc/48/82/52/572488252.db2.gz RCOBQFCPLIIYEJ-JGVFFNPUSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[N@H+]1CC[C@H](CC[C@@H](N)C(N)=O)C1 250630926 572488258 /nfs/dbraw/zinc/48/82/58/572488258.db2.gz RCOBQFCPLIIYEJ-JGVFFNPUSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[N@@H+]1CC[C@@H](CC[C@@H](N)C(N)=O)C1 250630922 572488628 /nfs/dbraw/zinc/48/86/28/572488628.db2.gz RCOBQFCPLIIYEJ-HTQZYQBOSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[N@H+]1CC[C@@H](CC[C@@H](N)C(N)=O)C1 250630922 572488631 /nfs/dbraw/zinc/48/86/31/572488631.db2.gz RCOBQFCPLIIYEJ-HTQZYQBOSA-N 1 3 185.271 -0.469 10 0 ABAEHO CN1CCC[C@H]([C@@H]([NH3+])CCC(N)=O)C1 250598625 572490230 /nfs/dbraw/zinc/49/02/30/572490230.db2.gz JKHXKSWAECHPRA-IUCAKERBSA-N 1 3 199.298 -0.079 10 0 ABAEHO CN1CCC[C@@H]1C(=O)N1CC[C@H]1C[NH3+] 250608028 572491080 /nfs/dbraw/zinc/49/10/80/572491080.db2.gz LVVCQCPGWXKLQT-DTWKUNHWSA-N 1 3 197.282 -0.360 10 0 ABAEHO CN1CCC[C@@H]([C@@H]([NH3+])CCC(N)=O)C1 250598623 572491861 /nfs/dbraw/zinc/49/18/61/572491861.db2.gz JKHXKSWAECHPRA-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO CN1CCN[C@@H]([C@H]2CC[N@H+](C)C2)C1 250601804 572492784 /nfs/dbraw/zinc/49/27/84/572492784.db2.gz KGXQTWVRRPJNCG-VHSXEESVSA-N 1 3 183.299 -0.158 10 0 ABAEHO CN1CCN[C@@H]([C@H]2CC[N@@H+](C)C2)C1 250601804 572492787 /nfs/dbraw/zinc/49/27/87/572492787.db2.gz KGXQTWVRRPJNCG-VHSXEESVSA-N 1 3 183.299 -0.158 10 0 ABAEHO CN1CC[C@@H]([C@@H]([NH3+])CCC(N)=O)C1 250597869 572492909 /nfs/dbraw/zinc/49/29/09/572492909.db2.gz JEEZLSINGQSQMA-SFYZADRCSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[N@@H+]1CCCC[C@H]1[C@@H](O)CN 250603173 572493091 /nfs/dbraw/zinc/49/30/91/572493091.db2.gz KPUKXMPVAVWGDL-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1CCCC[C@H]1[C@@H](O)CN 250603173 572493095 /nfs/dbraw/zinc/49/30/95/572493095.db2.gz KPUKXMPVAVWGDL-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO CN1CCCC[C@H]1[C@@H](O)C[NH3+] 250603173 572493096 /nfs/dbraw/zinc/49/30/96/572493096.db2.gz KPUKXMPVAVWGDL-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO CN1CCC[C@H]1C(=O)N1CC[C@H]1C[NH3+] 250608030 572493344 /nfs/dbraw/zinc/49/33/44/572493344.db2.gz LVVCQCPGWXKLQT-IUCAKERBSA-N 1 3 197.282 -0.360 10 0 ABAEHO CN1CCN[C@@H]([C@@H]2CC[N@H+](C)C2)C1 250601803 572493997 /nfs/dbraw/zinc/49/39/97/572493997.db2.gz KGXQTWVRRPJNCG-NXEZZACHSA-N 1 3 183.299 -0.158 10 0 ABAEHO CN1CCN[C@@H]([C@@H]2CC[N@@H+](C)C2)C1 250601803 572494001 /nfs/dbraw/zinc/49/40/01/572494001.db2.gz KGXQTWVRRPJNCG-NXEZZACHSA-N 1 3 183.299 -0.158 10 0 ABAEHO COC(=O)[C@@H](C[NH3+])[C@@H]1CCN(C)C1 250612871 572494836 /nfs/dbraw/zinc/49/48/36/572494836.db2.gz NDJIMCKTTKQRSR-SFYZADRCSA-N 1 3 186.255 -0.314 10 0 ABAEHO COC(=O)[C@]12CCN(C)[C@@H]1CC[NH2+]C2 250620036 572497393 /nfs/dbraw/zinc/49/73/93/572497393.db2.gz PAXJVBLDWPZLEH-SCZZXKLOSA-N 1 3 198.266 -0.157 10 0 ABAEHO CN1CC[C@]2(C1)[NH2+]CC[C@@H]2CN 250617560 572498402 /nfs/dbraw/zinc/49/84/02/572498402.db2.gz OJJVHMXJBSEVGD-RKDXNWHRSA-N 1 3 169.272 -0.371 10 0 ABAEHO COC(=O)[C@@H](C[NH3+])[C@H]1CCN(C)C1 250612873 572498548 /nfs/dbraw/zinc/49/85/48/572498548.db2.gz NDJIMCKTTKQRSR-YUMQZZPRSA-N 1 3 186.255 -0.314 10 0 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572499561 /nfs/dbraw/zinc/49/95/61/572499561.db2.gz QJWHMXGSKNZMLI-SFYZADRCSA-N 1 3 186.255 -0.172 10 0 ABAEHO CN1CC[C@@]2(C1)[NH2+]CC[C@@H]2CN 250617558 572499805 /nfs/dbraw/zinc/49/98/05/572499805.db2.gz OJJVHMXJBSEVGD-BDAKNGLRSA-N 1 3 169.272 -0.371 10 0 ABAEHO CN1C[C@@H](C[NH+]2CCCC2)[C@@H](N)C1 250611570 572499918 /nfs/dbraw/zinc/49/99/18/572499918.db2.gz MVAOMTBRZXOJOX-UWVGGRQHSA-N 1 3 183.299 -0.029 10 0 ABAEHO COC(=O)[C@@]12CCN(C)[C@@H]1CC[NH2+]C2 250620033 572500241 /nfs/dbraw/zinc/50/02/41/572500241.db2.gz PAXJVBLDWPZLEH-PSASIEDQSA-N 1 3 198.266 -0.157 10 0 ABAEHO C[N@@H+]1CCC[C@@H]([C@@H](N)C(N)=O)CC1 250641097 572501720 /nfs/dbraw/zinc/50/17/20/572501720.db2.gz TWQXYNRMIKVVMK-HTQZYQBOSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[N@H+]1CCC[C@@H]([C@@H](N)C(N)=O)CC1 250641097 572501723 /nfs/dbraw/zinc/50/17/23/572501723.db2.gz TWQXYNRMIKVVMK-HTQZYQBOSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[N@@H+]1CCC[C@H]([C@@H](N)C(N)=O)CC1 250641099 572501990 /nfs/dbraw/zinc/50/19/90/572501990.db2.gz TWQXYNRMIKVVMK-JGVFFNPUSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[N@H+]1CCC[C@H]([C@@H](N)C(N)=O)CC1 250641099 572501991 /nfs/dbraw/zinc/50/19/91/572501991.db2.gz TWQXYNRMIKVVMK-JGVFFNPUSA-N 1 3 185.271 -0.469 10 0 ABAEHO CN1CCC[C@@H](O)[C@@H](C[NH3+])C1 250641717 572502031 /nfs/dbraw/zinc/50/20/31/572502031.db2.gz TZZFPQMVPFFOCS-JGVFFNPUSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[N@@H+]1CCC[C@@H](O)[C@@H](CN)C1 250641717 572502035 /nfs/dbraw/zinc/50/20/35/572502035.db2.gz TZZFPQMVPFFOCS-JGVFFNPUSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[N@H+]1CCC[C@@H](O)[C@@H](CN)C1 250641717 572502040 /nfs/dbraw/zinc/50/20/40/572502040.db2.gz TZZFPQMVPFFOCS-JGVFFNPUSA-N 1 3 158.245 -0.352 10 0 ABAEHO CN1CCC[C@H](O)[C@@H](C[NH3+])C1 250641719 572502649 /nfs/dbraw/zinc/50/26/49/572502649.db2.gz TZZFPQMVPFFOCS-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[N@@H+]1CCC[C@H](O)[C@@H](CN)C1 250641719 572502653 /nfs/dbraw/zinc/50/26/53/572502653.db2.gz TZZFPQMVPFFOCS-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[N@H+]1CCC[C@H](O)[C@@H](CN)C1 250641719 572502657 /nfs/dbraw/zinc/50/26/57/572502657.db2.gz TZZFPQMVPFFOCS-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO CN1CC[C@H](C[NH3+])[C@@H]2COC[C@H]21 250643316 572506689 /nfs/dbraw/zinc/50/66/89/572506689.db2.gz ULVIHPBVAFHFPK-HRDYMLBCSA-N 1 3 170.256 -0.088 10 0 ABAEHO CN1CC[C@H](C[NH3+])[C@H]2COC[C@H]21 250643319 572507127 /nfs/dbraw/zinc/50/71/27/572507127.db2.gz ULVIHPBVAFHFPK-IWSPIJDZSA-N 1 3 170.256 -0.088 10 0 ABAEHO C[C@H](CN1C[C@@H]([NH3+])CC1=O)N(C)C 45109282 572507092 /nfs/dbraw/zinc/50/70/92/572507092.db2.gz YQPJZVPUGANWFD-SFYZADRCSA-N 1 3 185.271 -0.504 10 0 ABAEHO CN1CC[C@H](C[NH3+])[C@@H]2COC[C@@H]21 250643322 572507924 /nfs/dbraw/zinc/50/79/24/572507924.db2.gz ULVIHPBVAFHFPK-VGMNWLOBSA-N 1 3 170.256 -0.088 10 0 ABAEHO C[NH2+]CCCN(C)C[C@H](C)C(N)=O 87472590 572508618 /nfs/dbraw/zinc/50/86/18/572508618.db2.gz GBFYWQCJNJFHNS-QMMMGPOBSA-N 1 3 187.287 -0.351 10 0 ABAEHO C[N@@H+]1CC[C@H]([C@@H](N)CC(N)=O)C1 250642588 572509030 /nfs/dbraw/zinc/50/90/30/572509030.db2.gz UGOGBLAXNYJVLP-BQBZGAKWSA-N 1 3 171.244 -0.859 10 0 ABAEHO C[N@H+]1CC[C@H]([C@@H](N)CC(N)=O)C1 250642588 572509032 /nfs/dbraw/zinc/50/90/32/572509032.db2.gz UGOGBLAXNYJVLP-BQBZGAKWSA-N 1 3 171.244 -0.859 10 0 ABAEHO CCO[C@@H](CN)C[N@@H+]1CC[C@H](O)C1 62739926 572510436 /nfs/dbraw/zinc/51/04/36/572510436.db2.gz LMMFMIDEBIEMRG-IUCAKERBSA-N 1 3 188.271 -0.583 10 0 ABAEHO C[C@H](CN1C[C@H]([NH3+])CC1=O)N(C)C 45109280 572509326 /nfs/dbraw/zinc/50/93/26/572509326.db2.gz YQPJZVPUGANWFD-HTQZYQBOSA-N 1 3 185.271 -0.504 10 0 ABAEHO CCO[C@@H](CN)C[N@H+]1CC[C@H](O)C1 62739926 572510440 /nfs/dbraw/zinc/51/04/40/572510440.db2.gz LMMFMIDEBIEMRG-IUCAKERBSA-N 1 3 188.271 -0.583 10 0 ABAEHO NC[C@@H]1CCCC[C@@H]1[NH2+]CCC(N)=O 84216052 572510796 /nfs/dbraw/zinc/51/07/96/572510796.db2.gz YLXDWYYDAIMOJP-IUCAKERBSA-N 1 3 199.298 -0.031 10 0 ABAEHO CC[NH2+]CCCNC[C@@H](C)O 238279135 572510800 /nfs/dbraw/zinc/51/08/00/572510800.db2.gz FZBGXODKRRZNAM-MRVPVSSYSA-N 1 3 160.261 -0.044 10 0 ABAEHO NC(=O)CCN[C@H]1CCCC[C@H]1C[NH3+] 84216052 572510801 /nfs/dbraw/zinc/51/08/01/572510801.db2.gz YLXDWYYDAIMOJP-IUCAKERBSA-N 1 3 199.298 -0.031 10 0 ABAEHO NC[C@@H]1CCCC[C@H]1[NH2+]CCC(N)=O 84216053 572511104 /nfs/dbraw/zinc/51/11/04/572511104.db2.gz YLXDWYYDAIMOJP-DTWKUNHWSA-N 1 3 199.298 -0.031 10 0 ABAEHO NC(=O)CCN[C@@H]1CCCC[C@H]1C[NH3+] 84216053 572511107 /nfs/dbraw/zinc/51/11/07/572511107.db2.gz YLXDWYYDAIMOJP-DTWKUNHWSA-N 1 3 199.298 -0.031 10 0 ABAEHO NC[C@H]1CCCC[C@@H]1[NH2+]CCC(N)=O 84216055 572512240 /nfs/dbraw/zinc/51/22/40/572512240.db2.gz YLXDWYYDAIMOJP-BDAKNGLRSA-N 1 3 199.298 -0.031 10 0 ABAEHO NC(=O)CCN[C@H]1CCCC[C@@H]1C[NH3+] 84216055 572512245 /nfs/dbraw/zinc/51/22/45/572512245.db2.gz YLXDWYYDAIMOJP-BDAKNGLRSA-N 1 3 199.298 -0.031 10 0 ABAEHO C[C@H](N[C@H]1CCCC[C@@H]1C[NH3+])C(N)=O 84216033 572512316 /nfs/dbraw/zinc/51/23/16/572512316.db2.gz BVILEXJVZRUICE-YIZRAAEISA-N 1 3 199.298 -0.033 10 0 ABAEHO CNC(=O)CCN[C@H]1CCC[C@H]1C[NH3+] 84221140 572516185 /nfs/dbraw/zinc/51/61/85/572516185.db2.gz GRGYGWKMOUGBFN-IUCAKERBSA-N 1 3 199.298 -0.161 10 0 ABAEHO C[N@H+](CCC(N)=O)[C@@H]1CCC[C@@H]1CN 84214060 572512545 /nfs/dbraw/zinc/51/25/45/572512545.db2.gz NLKHAULMENKKHL-RKDXNWHRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[N@@H+](CCC(N)=O)[C@@H]1CCC[C@@H]1CN 84214060 572512549 /nfs/dbraw/zinc/51/25/49/572512549.db2.gz NLKHAULMENKKHL-RKDXNWHRSA-N 1 3 199.298 -0.079 10 0 ABAEHO CN(CCC(N)=O)[C@@H]1CCC[C@@H]1C[NH3+] 84214060 572512553 /nfs/dbraw/zinc/51/25/53/572512553.db2.gz NLKHAULMENKKHL-RKDXNWHRSA-N 1 3 199.298 -0.079 10 0 ABAEHO CNC(=O)CC[NH2+][C@H]1CCC[C@H]1CN 84221140 572516187 /nfs/dbraw/zinc/51/61/87/572516187.db2.gz GRGYGWKMOUGBFN-IUCAKERBSA-N 1 3 199.298 -0.161 10 0 ABAEHO C[N@H+](CCC(N)=O)[C@H]1CCC[C@@H]1CN 84214061 572512706 /nfs/dbraw/zinc/51/27/06/572512706.db2.gz NLKHAULMENKKHL-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[N@@H+](CCC(N)=O)[C@H]1CCC[C@@H]1CN 84214061 572512710 /nfs/dbraw/zinc/51/27/10/572512710.db2.gz NLKHAULMENKKHL-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO CN(CCC(N)=O)[C@H]1CCC[C@@H]1C[NH3+] 84214061 572512717 /nfs/dbraw/zinc/51/27/17/572512717.db2.gz NLKHAULMENKKHL-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO CC[NH2+]CCCNC[C@H](C)O 238279150 572512737 /nfs/dbraw/zinc/51/27/37/572512737.db2.gz FZBGXODKRRZNAM-QMMMGPOBSA-N 1 3 160.261 -0.044 10 0 ABAEHO C[N@@H+]1CCC[C@@H](CC[C@@H](N)C(N)=O)C1 250648778 572512797 /nfs/dbraw/zinc/51/27/97/572512797.db2.gz WCXKJWPNIGDKJW-DTWKUNHWSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[N@H+]1CCC[C@@H](CC[C@@H](N)C(N)=O)C1 250648778 572512800 /nfs/dbraw/zinc/51/28/00/572512800.db2.gz WCXKJWPNIGDKJW-DTWKUNHWSA-N 1 3 199.298 -0.079 10 0 ABAEHO NC[C@H]1CCCC[C@H]1[NH2+]CCC(N)=O 84216058 572513456 /nfs/dbraw/zinc/51/34/56/572513456.db2.gz YLXDWYYDAIMOJP-RKDXNWHRSA-N 1 3 199.298 -0.031 10 0 ABAEHO NC(=O)CCN[C@@H]1CCCC[C@@H]1C[NH3+] 84216058 572513460 /nfs/dbraw/zinc/51/34/60/572513460.db2.gz YLXDWYYDAIMOJP-RKDXNWHRSA-N 1 3 199.298 -0.031 10 0 ABAEHO C[N@@H+]1CCC[C@H](CC[C@@H](N)C(N)=O)C1 250648781 572513546 /nfs/dbraw/zinc/51/35/46/572513546.db2.gz WCXKJWPNIGDKJW-RKDXNWHRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[N@H+]1CCC[C@H](CC[C@@H](N)C(N)=O)C1 250648781 572513549 /nfs/dbraw/zinc/51/35/49/572513549.db2.gz WCXKJWPNIGDKJW-RKDXNWHRSA-N 1 3 199.298 -0.079 10 0 ABAEHO CN[C@@](C[NH3+])(COC)C1CC1 87482594 572514012 /nfs/dbraw/zinc/51/40/12/572514012.db2.gz KOHYPESVKIZTOL-QMMMGPOBSA-N 1 3 158.245 -0.040 10 0 ABAEHO CC(=O)NCCN[C@H]1CCC[C@H]1C[NH3+] 84218210 572515634 /nfs/dbraw/zinc/51/56/34/572515634.db2.gz DLEYDFHHSPMTNJ-UWVGGRQHSA-N 1 3 199.298 -0.161 10 0 ABAEHO CN[C@](C[NH3+])(COC)C1CC1 87482597 572514656 /nfs/dbraw/zinc/51/46/56/572514656.db2.gz KOHYPESVKIZTOL-MRVPVSSYSA-N 1 3 158.245 -0.040 10 0 ABAEHO CC(=O)NCCN[C@@H]1CCC[C@H]1C[NH3+] 84218207 572514728 /nfs/dbraw/zinc/51/47/28/572514728.db2.gz DLEYDFHHSPMTNJ-VHSXEESVSA-N 1 3 199.298 -0.161 10 0 ABAEHO CC(=O)NCC[NH2+][C@@H]1CCC[C@H]1CN 84218207 572514733 /nfs/dbraw/zinc/51/47/33/572514733.db2.gz DLEYDFHHSPMTNJ-VHSXEESVSA-N 1 3 199.298 -0.161 10 0 ABAEHO NC(=O)CCN[C@@H]1CCC[C@H]1C[NH3+] 84218939 572514798 /nfs/dbraw/zinc/51/47/98/572514798.db2.gz GDMPCATXCPDBJI-JGVFFNPUSA-N 1 3 185.271 -0.421 10 0 ABAEHO NC[C@@H]1CCC[C@H]1[NH2+]CCC(N)=O 84218939 572514800 /nfs/dbraw/zinc/51/48/00/572514800.db2.gz GDMPCATXCPDBJI-JGVFFNPUSA-N 1 3 185.271 -0.421 10 0 ABAEHO CC(=O)NCCN[C@@H]1CCC[C@@H]1C[NH3+] 84218199 572515162 /nfs/dbraw/zinc/51/51/62/572515162.db2.gz DLEYDFHHSPMTNJ-NXEZZACHSA-N 1 3 199.298 -0.161 10 0 ABAEHO CC(=O)NCC[NH2+][C@@H]1CCC[C@@H]1CN 84218199 572515165 /nfs/dbraw/zinc/51/51/65/572515165.db2.gz DLEYDFHHSPMTNJ-NXEZZACHSA-N 1 3 199.298 -0.161 10 0 ABAEHO NC(=O)CCN[C@H]1CCC[C@H]1C[NH3+] 84218947 572515338 /nfs/dbraw/zinc/51/53/38/572515338.db2.gz GDMPCATXCPDBJI-YUMQZZPRSA-N 1 3 185.271 -0.421 10 0 ABAEHO NC[C@@H]1CCC[C@@H]1[NH2+]CCC(N)=O 84218947 572515343 /nfs/dbraw/zinc/51/53/43/572515343.db2.gz GDMPCATXCPDBJI-YUMQZZPRSA-N 1 3 185.271 -0.421 10 0 ABAEHO CNC(=O)CCN[C@H]1CCC[C@@H]1C[NH3+] 84221131 572515389 /nfs/dbraw/zinc/51/53/89/572515389.db2.gz GRGYGWKMOUGBFN-BDAKNGLRSA-N 1 3 199.298 -0.161 10 0 ABAEHO CNC(=O)CC[NH2+][C@H]1CCC[C@@H]1CN 84221131 572515394 /nfs/dbraw/zinc/51/53/94/572515394.db2.gz GRGYGWKMOUGBFN-BDAKNGLRSA-N 1 3 199.298 -0.161 10 0 ABAEHO NC[C@H]1CCC[C@H]1[NH2+]CCCC(N)=O 84219836 572515610 /nfs/dbraw/zinc/51/56/10/572515610.db2.gz VEONAVMFICWDEW-RKDXNWHRSA-N 1 3 199.298 -0.031 10 0 ABAEHO CC(=O)NCC[NH2+][C@H]1CCC[C@H]1CN 84218210 572515638 /nfs/dbraw/zinc/51/56/38/572515638.db2.gz DLEYDFHHSPMTNJ-UWVGGRQHSA-N 1 3 199.298 -0.161 10 0 ABAEHO NC[C@@H]1CCC[C@@H]1[NH2+]CCCC(N)=O 84219846 572515821 /nfs/dbraw/zinc/51/58/21/572515821.db2.gz VEONAVMFICWDEW-IUCAKERBSA-N 1 3 199.298 -0.031 10 0 ABAEHO CNC(=O)CCN[C@@H]1CCC[C@H]1C[NH3+] 84221137 572515854 /nfs/dbraw/zinc/51/58/54/572515854.db2.gz GRGYGWKMOUGBFN-DTWKUNHWSA-N 1 3 199.298 -0.161 10 0 ABAEHO CNC(=O)CC[NH2+][C@@H]1CCC[C@H]1CN 84221137 572515859 /nfs/dbraw/zinc/51/58/59/572515859.db2.gz GRGYGWKMOUGBFN-DTWKUNHWSA-N 1 3 199.298 -0.161 10 0 ABAEHO CNC(=O)CCN[C@@H]1CCC[C@@H]1C[NH3+] 84221128 572516040 /nfs/dbraw/zinc/51/60/40/572516040.db2.gz GRGYGWKMOUGBFN-RKDXNWHRSA-N 1 3 199.298 -0.161 10 0 ABAEHO CNC(=O)CC[NH2+][C@@H]1CCC[C@@H]1CN 84221128 572516042 /nfs/dbraw/zinc/51/60/42/572516042.db2.gz GRGYGWKMOUGBFN-RKDXNWHRSA-N 1 3 199.298 -0.161 10 0 ABAEHO NC[C@H]1CCC[C@@H]1[NH2+]CCCC(N)=O 84219842 572516088 /nfs/dbraw/zinc/51/60/88/572516088.db2.gz VEONAVMFICWDEW-BDAKNGLRSA-N 1 3 199.298 -0.031 10 0 ABAEHO NC(=O)CCN[C@H]1CCC[C@@H]1C[NH3+] 84218941 572516135 /nfs/dbraw/zinc/51/61/35/572516135.db2.gz GDMPCATXCPDBJI-SFYZADRCSA-N 1 3 185.271 -0.421 10 0 ABAEHO NC[C@H]1CCC[C@@H]1[NH2+]CCC(N)=O 84218941 572516144 /nfs/dbraw/zinc/51/61/44/572516144.db2.gz GDMPCATXCPDBJI-SFYZADRCSA-N 1 3 185.271 -0.421 10 0 ABAEHO NC(=O)CCN[C@@H]1CCC[C@@H]1C[NH3+] 84218935 572516196 /nfs/dbraw/zinc/51/61/96/572516196.db2.gz GDMPCATXCPDBJI-HTQZYQBOSA-N 1 3 185.271 -0.421 10 0 ABAEHO NC[C@H]1CCC[C@H]1[NH2+]CCC(N)=O 84218935 572516200 /nfs/dbraw/zinc/51/62/00/572516200.db2.gz GDMPCATXCPDBJI-HTQZYQBOSA-N 1 3 185.271 -0.421 10 0 ABAEHO CC(=O)NCCN[C@H]1CCC[C@@H]1C[NH3+] 84218202 572516229 /nfs/dbraw/zinc/51/62/29/572516229.db2.gz DLEYDFHHSPMTNJ-ZJUUUORDSA-N 1 3 199.298 -0.161 10 0 ABAEHO CC(=O)NCC[NH2+][C@H]1CCC[C@@H]1CN 84218202 572516232 /nfs/dbraw/zinc/51/62/32/572516232.db2.gz DLEYDFHHSPMTNJ-ZJUUUORDSA-N 1 3 199.298 -0.161 10 0 ABAEHO NC[C@@H]1CCC[C@H]1[NH2+]CCCC(N)=O 84219838 572516254 /nfs/dbraw/zinc/51/62/54/572516254.db2.gz VEONAVMFICWDEW-DTWKUNHWSA-N 1 3 199.298 -0.031 10 0 ABAEHO CC[C@H](N)C(=O)NCCC(N)=[NH2+] 238280542 572516520 /nfs/dbraw/zinc/51/65/20/572516520.db2.gz GANGNCIASBUCPO-YFKPBYRVSA-N 1 3 172.232 -0.834 10 0 ABAEHO CN1CCc2c(nc3n2C[C@H]([NH3+])C3)C1 74268833 572518159 /nfs/dbraw/zinc/51/81/59/572518159.db2.gz YICZQYOIAILHTJ-SSDOTTSWSA-N 1 3 192.266 -0.246 10 0 ABAEHO C[N@@H+]1C[C@H](CN)[C@@H]2COCC[C@H]21 250650807 572518597 /nfs/dbraw/zinc/51/85/97/572518597.db2.gz WQAJOQBEKZRWRX-XHNCKOQMSA-N 1 3 170.256 -0.088 10 0 ABAEHO C[N@H+]1C[C@H](CN)[C@@H]2COCC[C@H]21 250650807 572518601 /nfs/dbraw/zinc/51/86/01/572518601.db2.gz WQAJOQBEKZRWRX-XHNCKOQMSA-N 1 3 170.256 -0.088 10 0 ABAEHO C[N@@H+]1C[C@H](CN)[C@H]2COCC[C@H]21 250650804 572518992 /nfs/dbraw/zinc/51/89/92/572518992.db2.gz WQAJOQBEKZRWRX-DJLDLDEBSA-N 1 3 170.256 -0.088 10 0 ABAEHO C[N@H+]1C[C@H](CN)[C@H]2COCC[C@H]21 250650804 572518994 /nfs/dbraw/zinc/51/89/94/572518994.db2.gz WQAJOQBEKZRWRX-DJLDLDEBSA-N 1 3 170.256 -0.088 10 0 ABAEHO C[C@H](C(N)=[NH2+])N1CC[C@H](N(C)C)C1 62965957 572520024 /nfs/dbraw/zinc/52/00/24/572520024.db2.gz JFYNGRJGOSSQKM-SFYZADRCSA-N 1 3 184.287 -0.053 10 0 ABAEHO C[C@@H](C[NH3+])N1CC[C@@](C)(C(N)=O)C1 235116635 572520385 /nfs/dbraw/zinc/52/03/85/572520385.db2.gz JHJBNMHFQOBXGG-IONNQARKSA-N 1 3 185.271 -0.469 10 0 ABAEHO CN(C)[C@@H]1CCN(CC(N)=[NH2+])C1 62965934 572520640 /nfs/dbraw/zinc/52/06/40/572520640.db2.gz KUJOBAXDCOAANQ-SSDOTTSWSA-N 1 3 170.260 -0.442 10 0 ABAEHO C[C@@H](C(N)=[NH2+])N1CC[C@H](N(C)C)C1 62965956 572521687 /nfs/dbraw/zinc/52/16/87/572521687.db2.gz JFYNGRJGOSSQKM-YUMQZZPRSA-N 1 3 184.287 -0.053 10 0 ABAEHO C[N@@H+]1CCC[C@@H]1CC[C@@H](N)C(N)=O 250655583 572521848 /nfs/dbraw/zinc/52/18/48/572521848.db2.gz XTOUNQPTWLPZAY-HTQZYQBOSA-N 1 3 185.271 -0.327 10 0 ABAEHO C[N@H+]1CCC[C@@H]1CC[C@@H](N)C(N)=O 250655583 572521852 /nfs/dbraw/zinc/52/18/52/572521852.db2.gz XTOUNQPTWLPZAY-HTQZYQBOSA-N 1 3 185.271 -0.327 10 0 ABAEHO C[N@@H+]1CC[C@H]([C@H]2CNCCO2)C1 250666455 572522342 /nfs/dbraw/zinc/52/23/42/572522342.db2.gz ZVJCOAWJQNYFBH-DTWKUNHWSA-N 1 3 170.256 -0.074 10 0 ABAEHO C[N@H+]1CC[C@H]([C@H]2CNCCO2)C1 250666455 572522346 /nfs/dbraw/zinc/52/23/46/572522346.db2.gz ZVJCOAWJQNYFBH-DTWKUNHWSA-N 1 3 170.256 -0.074 10 0 ABAEHO C[N@@H+]1CC[C@@H](C[C@@H](N)C(N)=O)C1 250658094 572522567 /nfs/dbraw/zinc/52/25/67/572522567.db2.gz YFEKISHRHZEPAW-NKWVEPMBSA-N 1 3 171.244 -0.859 10 0 ABAEHO C[N@H+]1CC[C@@H](C[C@@H](N)C(N)=O)C1 250658094 572522572 /nfs/dbraw/zinc/52/25/72/572522572.db2.gz YFEKISHRHZEPAW-NKWVEPMBSA-N 1 3 171.244 -0.859 10 0 ABAEHO C[N@@H+]1CCC[C@H]1CC[C@@H](N)C(N)=O 250655586 572523049 /nfs/dbraw/zinc/52/30/49/572523049.db2.gz XTOUNQPTWLPZAY-JGVFFNPUSA-N 1 3 185.271 -0.327 10 0 ABAEHO C[N@H+]1CCC[C@H]1CC[C@@H](N)C(N)=O 250655586 572523053 /nfs/dbraw/zinc/52/30/53/572523053.db2.gz XTOUNQPTWLPZAY-JGVFFNPUSA-N 1 3 185.271 -0.327 10 0 ABAEHO C[N@@H+]1CC[C@@H]([C@H]2CNCCO2)C1 250666456 572523789 /nfs/dbraw/zinc/52/37/89/572523789.db2.gz ZVJCOAWJQNYFBH-RKDXNWHRSA-N 1 3 170.256 -0.074 10 0 ABAEHO C[N@H+]1CC[C@@H]([C@H]2CNCCO2)C1 250666456 572523790 /nfs/dbraw/zinc/52/37/90/572523790.db2.gz ZVJCOAWJQNYFBH-RKDXNWHRSA-N 1 3 170.256 -0.074 10 0 ABAEHO C[N@@H+]1CCC[C@H](N)[C@H]1CC(N)=O 250659903 572523956 /nfs/dbraw/zinc/52/39/56/572523956.db2.gz YMSTXPMCPHTEJY-NKWVEPMBSA-N 1 3 171.244 -0.717 10 0 ABAEHO C[N@H+]1CCC[C@H](N)[C@H]1CC(N)=O 250659903 572523962 /nfs/dbraw/zinc/52/39/62/572523962.db2.gz YMSTXPMCPHTEJY-NKWVEPMBSA-N 1 3 171.244 -0.717 10 0 ABAEHO C[N@@H+]1CC[C@H](C[C@@H](N)C(N)=O)C1 250658098 572523937 /nfs/dbraw/zinc/52/39/37/572523937.db2.gz YFEKISHRHZEPAW-RNFRBKRXSA-N 1 3 171.244 -0.859 10 0 ABAEHO C[N@H+]1CC[C@H](C[C@@H](N)C(N)=O)C1 250658098 572523939 /nfs/dbraw/zinc/52/39/39/572523939.db2.gz YFEKISHRHZEPAW-RNFRBKRXSA-N 1 3 171.244 -0.859 10 0 ABAEHO C[N@@H+]1CCC[C@@H](N)[C@H]1CC(N)=O 250659905 572524071 /nfs/dbraw/zinc/52/40/71/572524071.db2.gz YMSTXPMCPHTEJY-RNFRBKRXSA-N 1 3 171.244 -0.717 10 0 ABAEHO C[N@H+]1CCC[C@@H](N)[C@H]1CC(N)=O 250659905 572524074 /nfs/dbraw/zinc/52/40/74/572524074.db2.gz YMSTXPMCPHTEJY-RNFRBKRXSA-N 1 3 171.244 -0.717 10 0 ABAEHO NC[C@]1(O)C[C@H]2CCCC[N@@H+]2C1 250851808 572528675 /nfs/dbraw/zinc/52/86/75/572528675.db2.gz OKYAHVAHQGHMRG-RKDXNWHRSA-N 1 3 170.256 -0.066 10 0 ABAEHO NC[C@]1(O)C[C@H]2CCCC[N@H+]2C1 250851808 572528677 /nfs/dbraw/zinc/52/86/77/572528677.db2.gz OKYAHVAHQGHMRG-RKDXNWHRSA-N 1 3 170.256 -0.066 10 0 ABAEHO [NH3+]CC[C@H]1CN2CCCN1CC2 250829335 572528588 /nfs/dbraw/zinc/52/85/88/572528588.db2.gz ILSCHZMWSDSUTB-VIFPVBQESA-N 1 3 169.272 -0.275 10 0 ABAEHO NC[C@@]1(O)C[C@H]2CCCC[N@@H+]2C1 250851806 572529044 /nfs/dbraw/zinc/52/90/44/572529044.db2.gz OKYAHVAHQGHMRG-BDAKNGLRSA-N 1 3 170.256 -0.066 10 0 ABAEHO NC[C@@]1(O)C[C@H]2CCCC[N@H+]2C1 250851806 572529047 /nfs/dbraw/zinc/52/90/47/572529047.db2.gz OKYAHVAHQGHMRG-BDAKNGLRSA-N 1 3 170.256 -0.066 10 0 ABAEHO CN[C@@H]1CC[N@H+](C)CC[C@H]1C(N)=O 250725448 572530167 /nfs/dbraw/zinc/53/01/67/572530167.db2.gz JFMJXNNCIFSWQK-HTQZYQBOSA-N 1 3 185.271 -0.599 10 0 ABAEHO CN[C@@H]1CC[N@@H+](C)CC[C@H]1C(N)=O 250725448 572530171 /nfs/dbraw/zinc/53/01/71/572530171.db2.gz JFMJXNNCIFSWQK-HTQZYQBOSA-N 1 3 185.271 -0.599 10 0 ABAEHO O=C1[C@H]2C[C@@H](CN1C[C@H]1CC[NH2+]C1)N2 250881308 572530689 /nfs/dbraw/zinc/53/06/89/572530689.db2.gz VLFWEZJSEGSCAH-XHNCKOQMSA-N 1 3 195.266 -0.831 10 0 ABAEHO Nc1ncc([C@@H]2[NH2+]C[C@@H]3[C@@H](N)[C@H]23)cn1 250744584 572531567 /nfs/dbraw/zinc/53/15/67/572531567.db2.gz AFMRNXCCHCFIRU-OSMVPFSASA-N 1 3 191.238 -0.724 10 0 ABAEHO O=C1[C@H]2C[C@@H](CN1C[C@@H]1CC[NH2+]C1)N2 250881306 572531819 /nfs/dbraw/zinc/53/18/19/572531819.db2.gz VLFWEZJSEGSCAH-HRDYMLBCSA-N 1 3 195.266 -0.831 10 0 ABAEHO CN[C@H]1CC[N@H+](C)CC[C@H]1C(N)=O 250725449 572532636 /nfs/dbraw/zinc/53/26/36/572532636.db2.gz JFMJXNNCIFSWQK-SFYZADRCSA-N 1 3 185.271 -0.599 10 0 ABAEHO CN[C@H]1CC[N@@H+](C)CC[C@H]1C(N)=O 250725449 572532638 /nfs/dbraw/zinc/53/26/38/572532638.db2.gz JFMJXNNCIFSWQK-SFYZADRCSA-N 1 3 185.271 -0.599 10 0 ABAEHO C[C@@H](C[NH3+])NCC1(O)CCC1 235127500 572532018 /nfs/dbraw/zinc/53/20/18/572532018.db2.gz XNJGKOCKVHZLNE-ZETCQYMHSA-N 1 3 158.245 -0.162 10 0 ABAEHO C[NH+](C)CCCC[C@@](C)(N)C(N)=O 45380078 572532103 /nfs/dbraw/zinc/53/21/03/572532103.db2.gz REVXIOWEZPWDQI-SECBINFHSA-N 1 3 187.287 -0.079 10 0 ABAEHO C[C@@H](C[NH3+])NC[C@@H](C)CO 235127772 572533291 /nfs/dbraw/zinc/53/32/91/572533291.db2.gz GSWDTSQGDBFFDW-RQJHMYQMSA-N 1 3 146.234 -0.448 10 0 ABAEHO C[C@@H](C[NH3+])NCC(C)(C)O 235126570 572533787 /nfs/dbraw/zinc/53/37/87/572533787.db2.gz MCYBSXYNNNXVEK-LURJTMIESA-N 1 3 146.234 -0.306 10 0 ABAEHO CN[C@@H]1CC[N@@H+](C2CC2)C[C@H]1C(N)=O 250780004 572533898 /nfs/dbraw/zinc/53/38/98/572533898.db2.gz XNNZAVZAIRNALP-RKDXNWHRSA-N 1 3 197.282 -0.456 10 0 ABAEHO CN[C@@H]1CC[N@H+](C2CC2)C[C@H]1C(N)=O 250780004 572533902 /nfs/dbraw/zinc/53/39/02/572533902.db2.gz XNNZAVZAIRNALP-RKDXNWHRSA-N 1 3 197.282 -0.456 10 0 ABAEHO COC(=O)[C@@]1(C)C[N@H+](C)CC[C@H]1N 250776503 572534991 /nfs/dbraw/zinc/53/49/91/572534991.db2.gz AMUBVAVESQKOLU-APPZFPTMSA-N 1 3 186.255 -0.172 10 0 ABAEHO COC(=O)[C@@]1(C)C[N@@H+](C)CC[C@H]1N 250776503 572534994 /nfs/dbraw/zinc/53/49/94/572534994.db2.gz AMUBVAVESQKOLU-APPZFPTMSA-N 1 3 186.255 -0.172 10 0 ABAEHO C[C@@H](C[NH3+])NC[C@@H](O)C1CC1 235134408 572535605 /nfs/dbraw/zinc/53/56/05/572535605.db2.gz ISODPEPTWAVAFF-POYBYMJQSA-N 1 3 158.245 -0.306 10 0 ABAEHO CN[C@H]1CC[N@@H+](C2CC2)C[C@H]1C(N)=O 250780002 572535637 /nfs/dbraw/zinc/53/56/37/572535637.db2.gz XNNZAVZAIRNALP-BDAKNGLRSA-N 1 3 197.282 -0.456 10 0 ABAEHO CN[C@H]1CC[N@H+](C2CC2)C[C@H]1C(N)=O 250780002 572535640 /nfs/dbraw/zinc/53/56/40/572535640.db2.gz XNNZAVZAIRNALP-BDAKNGLRSA-N 1 3 197.282 -0.456 10 0 ABAEHO CN(C)CCC(=O)OCC[NH3+] 238296002 572537089 /nfs/dbraw/zinc/53/70/89/572537089.db2.gz XSPZQSXXKMOZKJ-UHFFFAOYSA-N 1 3 160.217 -0.560 10 0 ABAEHO NC(=O)[C@@H]1CCN(C2CC2)CC[C@@H]1[NH3+] 250993327 572537173 /nfs/dbraw/zinc/53/71/73/572537173.db2.gz CQJMEGKYWSXCLR-BDAKNGLRSA-N 1 3 197.282 -0.327 10 0 ABAEHO NC(=O)[C@H]1CCN(C2CC2)CC[C@@H]1[NH3+] 250993330 572537422 /nfs/dbraw/zinc/53/74/22/572537422.db2.gz CQJMEGKYWSXCLR-IUCAKERBSA-N 1 3 197.282 -0.327 10 0 ABAEHO C[NH+](C)CCCC(=O)[N-]C(N)=[NH2+] 238296731 572538823 /nfs/dbraw/zinc/53/88/23/572538823.db2.gz SOSDUWXANOIFBQ-UHFFFAOYSA-N 1 3 172.232 -0.662 10 0 ABAEHO CN(C)C(C)(C)CNC1C[NH2+]C1 84416368 572549803 /nfs/dbraw/zinc/54/98/03/572549803.db2.gz CHLZVOXTRJJARD-UHFFFAOYSA-N 1 3 171.288 -0.112 10 0 ABAEHO CN(CCNC(=O)C1C[NH2+]C1)C1CC1 84411959 572546460 /nfs/dbraw/zinc/54/64/60/572546460.db2.gz DPIHUFDKYHMSEK-UHFFFAOYSA-N 1 3 197.282 -0.584 10 0 ABAEHO C[C@@H](C[NH3+])N[C@@H](C)CO 235143787 572544752 /nfs/dbraw/zinc/54/47/52/572544752.db2.gz RFZLAVYWBSCDON-WDSKDSINSA-N 1 3 132.207 -0.696 10 0 ABAEHO CCN(C)CCNC(=O)C1C[NH2+]C1 84411811 572544898 /nfs/dbraw/zinc/54/48/98/572544898.db2.gz KEJPCZUVEKDCBE-UHFFFAOYSA-N 1 3 185.271 -0.726 10 0 ABAEHO [NH3+]CCn1cc(CNCC2CC2)nn1 84378921 572545165 /nfs/dbraw/zinc/54/51/65/572545165.db2.gz FKWITHQXDZCZJH-UHFFFAOYSA-N 1 3 195.270 -0.264 10 0 ABAEHO CN(C)c1[nH]c([C@@H](O)C[NH3+])cc1N 74283313 572547838 /nfs/dbraw/zinc/54/78/38/572547838.db2.gz URJWQIQHKZMIMD-ZETCQYMHSA-N 1 3 184.243 -0.345 10 0 ABAEHO C[C@H](CNC(=O)C1C[NH2+]C1)N(C)C 84410435 572545707 /nfs/dbraw/zinc/54/57/07/572545707.db2.gz VFPJLTHEZUKRCR-SSDOTTSWSA-N 1 3 185.271 -0.728 10 0 ABAEHO O=C(NCCN1CCCC1)C1C[NH2+]C1 84408861 572545883 /nfs/dbraw/zinc/54/58/83/572545883.db2.gz QPPGSSTZRNISAG-UHFFFAOYSA-N 1 3 197.282 -0.582 10 0 ABAEHO CCCNCc1cn(CC[NH3+])nn1 84378911 572545916 /nfs/dbraw/zinc/54/59/16/572545916.db2.gz HZIIIPAWAVJUJV-UHFFFAOYSA-N 1 3 183.259 -0.264 10 0 ABAEHO CN(C)c1[nH]c([C@H](O)C[NH3+])cc1N 74283312 572547654 /nfs/dbraw/zinc/54/76/54/572547654.db2.gz URJWQIQHKZMIMD-SSDOTTSWSA-N 1 3 184.243 -0.345 10 0 ABAEHO CC(C)CNCc1cn(CC[NH3+])nn1 84378917 572546673 /nfs/dbraw/zinc/54/66/73/572546673.db2.gz YJFLNVJMYYNBKL-UHFFFAOYSA-N 1 3 197.286 -0.018 10 0 ABAEHO CN(C)CCN(C)C(=O)C1C[NH2+]C1 84412229 572547185 /nfs/dbraw/zinc/54/71/85/572547185.db2.gz JAVVVRUIYRHWDY-UHFFFAOYSA-N 1 3 185.271 -0.774 10 0 ABAEHO C[C@@H](CNC(=O)C1C[NH2+]C1)N(C)C 84410432 572547583 /nfs/dbraw/zinc/54/75/83/572547583.db2.gz VFPJLTHEZUKRCR-ZETCQYMHSA-N 1 3 185.271 -0.728 10 0 ABAEHO [NH3+]CCNCC1(O)CCOCC1 308061188 572548643 /nfs/dbraw/zinc/54/86/43/572548643.db2.gz WMPCQOSHHVJRTJ-UHFFFAOYSA-N 1 3 174.244 -0.924 10 0 ABAEHO CCN(CC)CCNC1C[NH2+]C1 84416073 572548822 /nfs/dbraw/zinc/54/88/22/572548822.db2.gz FLPVMVAKZBDYSD-UHFFFAOYSA-N 1 3 171.288 -0.110 10 0 ABAEHO CN(CCNC1C[NH2+]C1)C1CC1 84418749 572548951 /nfs/dbraw/zinc/54/89/51/572548951.db2.gz YESDKIXBHDNQBC-UHFFFAOYSA-N 1 3 169.272 -0.358 10 0 ABAEHO C(C[NH2+]C1CNC1)CN1CCOCC1 84416516 572549381 /nfs/dbraw/zinc/54/93/81/572549381.db2.gz MBVIHYIAIVMNMH-UHFFFAOYSA-N 1 3 199.298 -0.730 10 0 ABAEHO CC(C)N(C)CCNC1C[NH2+]C1 84418718 572549664 /nfs/dbraw/zinc/54/96/64/572549664.db2.gz YFAHLISGSLLARX-UHFFFAOYSA-N 1 3 171.288 -0.112 10 0 ABAEHO CN(C)CCc1nc(CC[NH3+])no1 74283318 572549859 /nfs/dbraw/zinc/54/98/59/572549859.db2.gz NKGOGQYSMPNCDZ-UHFFFAOYSA-N 1 3 184.243 -0.325 10 0 ABAEHO CN(C)CCOCCCNC(N)=[NH2+] 238310953 572550204 /nfs/dbraw/zinc/55/02/04/572550204.db2.gz QFVYSDNMIGEJOB-UHFFFAOYSA-N 1 3 188.275 -0.562 10 0 ABAEHO CN(C)C(=O)[C@H](N)CCC[NH3+] 238311924 572550592 /nfs/dbraw/zinc/55/05/92/572550592.db2.gz KNAWTKBPZSIUAI-ZCFIWIBFSA-N 1 3 159.233 -0.859 10 0 ABAEHO C1CCN(CCNC2C[NH2+]C2)C1 84416392 572550961 /nfs/dbraw/zinc/55/09/61/572550961.db2.gz XIJGUIYGLWUYMP-UHFFFAOYSA-N 1 3 169.272 -0.356 10 0 ABAEHO CCN(C)CCNC1C[NH2+]C1 84418717 572551328 /nfs/dbraw/zinc/55/13/28/572551328.db2.gz CHYIRJDOSVXDNR-UHFFFAOYSA-N 1 3 157.261 -0.501 10 0 ABAEHO C[C@@H]([NH3+])C(=O)N1CCCN(C)C[C@H]1C 235150816 572554540 /nfs/dbraw/zinc/55/45/40/572554540.db2.gz SZDARWUYZYAATM-RKDXNWHRSA-N 1 3 199.298 -0.114 10 0 ABAEHO CN[C@@H](C)C(CO)[C@H](C)[NH2+]C 238316330 572554569 /nfs/dbraw/zinc/55/45/69/572554569.db2.gz SJBQRZOLKUWHDU-BQBZGAKWSA-N 1 3 160.261 -0.189 10 0 ABAEHO CN(C)C[C@@H](N)[C@@](C)(O)C[NH+](C)C 238317743 572554684 /nfs/dbraw/zinc/55/46/84/572554684.db2.gz PZIPDWLYIMVGCL-BDAKNGLRSA-N 1 3 189.303 -0.812 10 0 ABAEHO CN(C)C[C@@H](N)[C@](C)(O)C[NH+](C)C 238317778 572555048 /nfs/dbraw/zinc/55/50/48/572555048.db2.gz PZIPDWLYIMVGCL-RKDXNWHRSA-N 1 3 189.303 -0.812 10 0 ABAEHO C[C@H]1CN(C)CCCN1C(=O)[C@@H](C)[NH3+] 235150784 572555167 /nfs/dbraw/zinc/55/51/67/572555167.db2.gz SZDARWUYZYAATM-DTWKUNHWSA-N 1 3 199.298 -0.114 10 0 ABAEHO CC(C)[C@@H]1[C@@H](O)[C@@H](CN)C[N@H+]1C 251333402 572559450 /nfs/dbraw/zinc/55/94/50/572559450.db2.gz OTWXTUAJCGQYJS-YIZRAAEISA-N 1 3 172.272 -0.108 10 0 ABAEHO CC(C)[C@H](CC(N)=O)N1CC[C@@H]([NH3+])C1 251334499 572557764 /nfs/dbraw/zinc/55/77/64/572557764.db2.gz PBWXZZICKKGMBH-BDAKNGLRSA-N 1 3 199.298 -0.081 10 0 ABAEHO CC(C)[C@@H]1[C@H](O)[C@@H](CN)C[N@@H+]1C 251333400 572558856 /nfs/dbraw/zinc/55/88/56/572558856.db2.gz OTWXTUAJCGQYJS-DJLDLDEBSA-N 1 3 172.272 -0.108 10 0 ABAEHO CC(C)[C@@H]1[C@H](O)[C@@H](CN)C[N@H+]1C 251333400 572558863 /nfs/dbraw/zinc/55/88/63/572558863.db2.gz OTWXTUAJCGQYJS-DJLDLDEBSA-N 1 3 172.272 -0.108 10 0 ABAEHO CC(C)[C@@H](CC(N)=O)N1CC[C@@H]([NH3+])C1 251334500 572559041 /nfs/dbraw/zinc/55/90/41/572559041.db2.gz PBWXZZICKKGMBH-RKDXNWHRSA-N 1 3 199.298 -0.081 10 0 ABAEHO CC(C)[C@@H]1[C@@H](O)[C@@H](CN)C[N@@H+]1C 251333402 572559446 /nfs/dbraw/zinc/55/94/46/572559446.db2.gz OTWXTUAJCGQYJS-YIZRAAEISA-N 1 3 172.272 -0.108 10 0 ABAEHO NC(=O)C[C@H](C1CC1)N1CC[C@@H]([NH3+])C1 251294363 572560939 /nfs/dbraw/zinc/56/09/39/572560939.db2.gz NZIFADZMKBEHHA-RKDXNWHRSA-N 1 3 197.282 -0.327 10 0 ABAEHO NC(=O)C[C@@H](C1CC1)N1CC[C@@H]([NH3+])C1 251294357 572561329 /nfs/dbraw/zinc/56/13/29/572561329.db2.gz NZIFADZMKBEHHA-BDAKNGLRSA-N 1 3 197.282 -0.327 10 0 ABAEHO CC(C)[N@@H+]1CC[C@](O)(CN)C1 45659853 572561511 /nfs/dbraw/zinc/56/15/11/572561511.db2.gz OFMUOQOGDHIYRE-QMMMGPOBSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC(C)[N@H+]1CC[C@](O)(CN)C1 45659853 572561516 /nfs/dbraw/zinc/56/15/16/572561516.db2.gz OFMUOQOGDHIYRE-QMMMGPOBSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC(C)N1CC[C@](O)(C[NH3+])C1 45659853 572561518 /nfs/dbraw/zinc/56/15/18/572561518.db2.gz OFMUOQOGDHIYRE-QMMMGPOBSA-N 1 3 158.245 -0.210 10 0 ABAEHO NC[C@H](O)C[NH+]1CCC(F)CC1 689467713 572561911 /nfs/dbraw/zinc/56/19/11/572561911.db2.gz CJXQUXGRMLCSBV-QMMMGPOBSA-N 1 3 176.235 -0.260 10 0 ABAEHO COCC[N@@H+]1CCC[C@@](O)(CN)C1 238330484 572562828 /nfs/dbraw/zinc/56/28/28/572562828.db2.gz NWDCUAHEGNMITN-SECBINFHSA-N 1 3 188.271 -0.582 10 0 ABAEHO COCC[N@H+]1CCC[C@@](O)(CN)C1 238330484 572562832 /nfs/dbraw/zinc/56/28/32/572562832.db2.gz NWDCUAHEGNMITN-SECBINFHSA-N 1 3 188.271 -0.582 10 0 ABAEHO CC(C)[N@H+]1CC[C@@](O)(CN)C1 45659855 572565694 /nfs/dbraw/zinc/56/56/94/572565694.db2.gz OFMUOQOGDHIYRE-MRVPVSSYSA-N 1 3 158.245 -0.210 10 0 ABAEHO NC[C@@H](O)C[NH+]1CCC(F)CC1 689467701 572565175 /nfs/dbraw/zinc/56/51/75/572565175.db2.gz CJXQUXGRMLCSBV-MRVPVSSYSA-N 1 3 176.235 -0.260 10 0 ABAEHO CC(C)[N@@H+]1CC[C@@](O)(CN)C1 45659855 572565689 /nfs/dbraw/zinc/56/56/89/572565689.db2.gz OFMUOQOGDHIYRE-MRVPVSSYSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC(C)N1CC[C@@](O)(C[NH3+])C1 45659855 572565697 /nfs/dbraw/zinc/56/56/97/572565697.db2.gz OFMUOQOGDHIYRE-MRVPVSSYSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC(C)[N@@H+]1CC[C@](N)(CN)C1 45658567 572565995 /nfs/dbraw/zinc/56/59/95/572565995.db2.gz NGPFNOBUKCRVOW-QMMMGPOBSA-N 1 3 157.261 -0.243 10 0 ABAEHO CC(C)[N@H+]1CC[C@](N)(CN)C1 45658567 572566003 /nfs/dbraw/zinc/56/60/03/572566003.db2.gz NGPFNOBUKCRVOW-QMMMGPOBSA-N 1 3 157.261 -0.243 10 0 ABAEHO CC(C)[N@@H+]1CC[C@@](N)(CN)C1 45658569 572566102 /nfs/dbraw/zinc/56/61/02/572566102.db2.gz NGPFNOBUKCRVOW-MRVPVSSYSA-N 1 3 157.261 -0.243 10 0 ABAEHO CC(C)[N@H+]1CC[C@@](N)(CN)C1 45658569 572566107 /nfs/dbraw/zinc/56/61/07/572566107.db2.gz NGPFNOBUKCRVOW-MRVPVSSYSA-N 1 3 157.261 -0.243 10 0 ABAEHO C[C@H](CC(N)=O)[N@@H+]1CC[C@@H](CN)C1 251532127 572566196 /nfs/dbraw/zinc/56/61/96/572566196.db2.gz KGTDYAWAIGXPEP-SFYZADRCSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@H](CC(N)=O)[N@H+]1CC[C@@H](CN)C1 251532127 572566199 /nfs/dbraw/zinc/56/61/99/572566199.db2.gz KGTDYAWAIGXPEP-SFYZADRCSA-N 1 3 185.271 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251507100 572574865 /nfs/dbraw/zinc/57/48/65/572574865.db2.gz IDJFDYUCBAZKLL-JGVFFNPUSA-N 1 3 185.271 -0.327 10 0 ABAEHO C[C@H](CC(N)=O)[N@@H+]1CCC[C@@H](N)C1 251507098 572576042 /nfs/dbraw/zinc/57/60/42/572576042.db2.gz IDJFDYUCBAZKLL-HTQZYQBOSA-N 1 3 185.271 -0.327 10 0 ABAEHO C[C@H](CC(N)=O)[N@H+]1CCC[C@@H](N)C1 251507098 572576046 /nfs/dbraw/zinc/57/60/46/572576046.db2.gz IDJFDYUCBAZKLL-HTQZYQBOSA-N 1 3 185.271 -0.327 10 0 ABAEHO CON(C)C(=O)[C@@H](N)CCCC[NH3+] 238344042 572578217 /nfs/dbraw/zinc/57/82/17/572578217.db2.gz TVIHXNLVFMMPKV-ZETCQYMHSA-N 1 3 189.259 -0.538 10 0 ABAEHO CN(C)CCc1nncn1CC[NH3+] 74299135 572578407 /nfs/dbraw/zinc/57/84/07/572578407.db2.gz ZCRWFKUMJKKYKL-UHFFFAOYSA-N 1 3 183.259 -0.659 10 0 ABAEHO [NH3+]CC[C@H](O)CN1CCSCC1 308069486 572578988 /nfs/dbraw/zinc/57/89/88/572578988.db2.gz AVCXASQQQUEZDT-QMMMGPOBSA-N 1 3 190.312 -0.255 10 0 ABAEHO CC[C@@H]1[C@H](CN)[C@@H](O)C[N@@H+]1C 251573629 572579888 /nfs/dbraw/zinc/57/98/88/572579888.db2.gz 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C[C@H]1CNC(=O)CCN1C[C@H](C)C[NH3+] 251586065 572583374 /nfs/dbraw/zinc/58/33/74/572583374.db2.gz CPDPKMCYXNCHTL-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO [NH3+]C[C@H](NCCO)C1CCC1 87585053 572583782 /nfs/dbraw/zinc/58/37/82/572583782.db2.gz KMXVDZYLFDZXAE-QMMMGPOBSA-N 1 3 158.245 -0.304 10 0 ABAEHO C[C@H](C[NH3+])CN1CCC(=O)NC[C@H]1C 251586078 572583797 /nfs/dbraw/zinc/58/37/97/572583797.db2.gz CPDPKMCYXNCHTL-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CON(C)C(=O)[C@H](N)CCCC[NH3+] 238345391 572584031 /nfs/dbraw/zinc/58/40/31/572584031.db2.gz TVIHXNLVFMMPKV-SSDOTTSWSA-N 1 3 189.259 -0.538 10 0 ABAEHO C[C@H](CC(N)=O)[NH2+]CC(C)(C)N 308066829 572584126 /nfs/dbraw/zinc/58/41/26/572584126.db2.gz ZBPFLMDAXPVPEX-ZCFIWIBFSA-N 1 3 173.260 -0.423 10 0 ABAEHO [NH3+]C[C@@H](NCCO)C1CCC1 87585052 572586172 /nfs/dbraw/zinc/58/61/72/572586172.db2.gz KMXVDZYLFDZXAE-MRVPVSSYSA-N 1 3 158.245 -0.304 10 0 ABAEHO NCC[NH2+]CCCc1ncc[nH]1 308068235 572587673 /nfs/dbraw/zinc/58/76/73/572587673.db2.gz 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87646438 572644121 /nfs/dbraw/zinc/64/41/21/572644121.db2.gz MBNIPTUOEJXRJQ-QMMMGPOBSA-N 1 3 185.271 -0.549 10 0 ABAEHO NC(=O)CC[NH2+]C[C@H]1CCCNC1 87646438 572644126 /nfs/dbraw/zinc/64/41/26/572644126.db2.gz MBNIPTUOEJXRJQ-QMMMGPOBSA-N 1 3 185.271 -0.549 10 0 ABAEHO C[C@@H](CO)NC[C@@H]1CCC[NH2+]C1 87646386 572644167 /nfs/dbraw/zinc/64/41/67/572644167.db2.gz FVLYBRFQENQCHZ-DTWKUNHWSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[C@@H](CO)[NH2+]C[C@@H]1CCCNC1 87646386 572644169 /nfs/dbraw/zinc/64/41/69/572644169.db2.gz FVLYBRFQENQCHZ-DTWKUNHWSA-N 1 3 172.272 -0.044 10 0 ABAEHO CNC(=O)CCNC[C@@H]1CCC[NH2+]C1 87647010 572644416 /nfs/dbraw/zinc/64/44/16/572644416.db2.gz YHAUCCBFTZTSHP-SECBINFHSA-N 1 3 199.298 -0.288 10 0 ABAEHO CNC(=O)CC[NH2+]C[C@@H]1CCCNC1 87647010 572644420 /nfs/dbraw/zinc/64/44/20/572644420.db2.gz YHAUCCBFTZTSHP-SECBINFHSA-N 1 3 199.298 -0.288 10 0 ABAEHO CNC(=O)CCNC[C@H]1CCC[NH2+]C1 87647012 572644877 /nfs/dbraw/zinc/64/48/77/572644877.db2.gz YHAUCCBFTZTSHP-VIFPVBQESA-N 1 3 199.298 -0.288 10 0 ABAEHO CNC(=O)CC[NH2+]C[C@H]1CCCNC1 87647012 572644881 /nfs/dbraw/zinc/64/48/81/572644881.db2.gz YHAUCCBFTZTSHP-VIFPVBQESA-N 1 3 199.298 -0.288 10 0 ABAEHO NC(=O)CCC[NH2+]C[C@H]1CCCNC1 87646676 572646147 /nfs/dbraw/zinc/64/61/47/572646147.db2.gz IXIRAAOEBCAGRW-VIFPVBQESA-N 1 3 199.298 -0.159 10 0 ABAEHO NC(=O)CCNC[C@@H]1CCC[NH2+]C1 87646440 572646200 /nfs/dbraw/zinc/64/62/00/572646200.db2.gz MBNIPTUOEJXRJQ-MRVPVSSYSA-N 1 3 185.271 -0.549 10 0 ABAEHO NC(=O)CC[NH2+]C[C@@H]1CCCNC1 87646440 572646207 /nfs/dbraw/zinc/64/62/07/572646207.db2.gz MBNIPTUOEJXRJQ-MRVPVSSYSA-N 1 3 185.271 -0.549 10 0 ABAEHO C[C@H](CO)NC[C@@H]1CCC[NH2+]C1 87646388 572646309 /nfs/dbraw/zinc/64/63/09/572646309.db2.gz FVLYBRFQENQCHZ-RKDXNWHRSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[C@H](CO)[NH2+]C[C@@H]1CCCNC1 87646388 572646311 /nfs/dbraw/zinc/64/63/11/572646311.db2.gz FVLYBRFQENQCHZ-RKDXNWHRSA-N 1 3 172.272 -0.044 10 0 ABAEHO CC[C@H](O)C[NH2+]C[C@@H](C)CN 307852193 572647321 /nfs/dbraw/zinc/64/73/21/572647321.db2.gz AYNLKJCKORSYDC-YUMQZZPRSA-N 1 3 160.261 -0.058 10 0 ABAEHO CC[C@H](O)CNC[C@@H](C)C[NH3+] 307852193 572647327 /nfs/dbraw/zinc/64/73/27/572647327.db2.gz AYNLKJCKORSYDC-YUMQZZPRSA-N 1 3 160.261 -0.058 10 0 ABAEHO CC[C@@H](O)C[NH2+]C[C@@H](C)CN 307852191 572647459 /nfs/dbraw/zinc/64/74/59/572647459.db2.gz AYNLKJCKORSYDC-JGVFFNPUSA-N 1 3 160.261 -0.058 10 0 ABAEHO CC[C@@H](O)CNC[C@@H](C)C[NH3+] 307852191 572647464 /nfs/dbraw/zinc/64/74/64/572647464.db2.gz AYNLKJCKORSYDC-JGVFFNPUSA-N 1 3 160.261 -0.058 10 0 ABAEHO CCN1CC[C@H]([C@@H]([NH3+])CO)C1 250363550 572647597 /nfs/dbraw/zinc/64/75/97/572647597.db2.gz UKBSXFCPOFVPAT-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO CC[N@@H+]1CC[C@H]([C@@H](N)CO)C1 250363550 572647600 /nfs/dbraw/zinc/64/76/00/572647600.db2.gz UKBSXFCPOFVPAT-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO CC[N@H+]1CC[C@H]([C@@H](N)CO)C1 250363550 572647605 /nfs/dbraw/zinc/64/76/05/572647605.db2.gz UKBSXFCPOFVPAT-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO CN(C)CCN1C[C@H]2[C@H]([NH3+])[C@H]2C1 250362852 572647667 /nfs/dbraw/zinc/64/76/67/572647667.db2.gz VPGGQAMYKXHOQU-BRPSZJMVSA-N 1 3 169.272 -0.563 10 0 ABAEHO CCN1CC[C@@H]([C@@H]([NH3+])CO)C1 250363549 572647691 /nfs/dbraw/zinc/64/76/91/572647691.db2.gz UKBSXFCPOFVPAT-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO CC[N@@H+]1CC[C@@H]([C@@H](N)CO)C1 250363549 572647695 /nfs/dbraw/zinc/64/76/95/572647695.db2.gz UKBSXFCPOFVPAT-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO CC[N@H+]1CC[C@@H]([C@@H](N)CO)C1 250363549 572647701 /nfs/dbraw/zinc/64/77/01/572647701.db2.gz UKBSXFCPOFVPAT-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO CCN1CCN(C)[C@@H](CC[NH3+])C1 250363458 572648643 /nfs/dbraw/zinc/64/86/43/572648643.db2.gz UIMKLZIWFVJMFA-VIFPVBQESA-N 1 3 171.288 -0.029 10 0 ABAEHO CC[C@@H](O)C[NH2+]C[C@H](C)CN 307852190 572649039 /nfs/dbraw/zinc/64/90/39/572649039.db2.gz AYNLKJCKORSYDC-HTQZYQBOSA-N 1 3 160.261 -0.058 10 0 ABAEHO CC[C@@H](O)CNC[C@H](C)C[NH3+] 307852190 572649043 /nfs/dbraw/zinc/64/90/43/572649043.db2.gz AYNLKJCKORSYDC-HTQZYQBOSA-N 1 3 160.261 -0.058 10 0 ABAEHO CC[C@H](O)C[NH2+]C[C@H](C)CN 307852192 572649841 /nfs/dbraw/zinc/64/98/41/572649841.db2.gz AYNLKJCKORSYDC-SFYZADRCSA-N 1 3 160.261 -0.058 10 0 ABAEHO CC[C@H](O)CNC[C@H](C)C[NH3+] 307852192 572649846 /nfs/dbraw/zinc/64/98/46/572649846.db2.gz AYNLKJCKORSYDC-SFYZADRCSA-N 1 3 160.261 -0.058 10 0 ABAEHO C[C@@H](CNC(=O)C1(C[NH3+])CC1)N(C)C 87671010 572650396 /nfs/dbraw/zinc/65/03/96/572650396.db2.gz MTNCEJFLZFTRLT-QMMMGPOBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CCN(C)CCNC(=O)C1(C[NH3+])CC1 87671125 572652346 /nfs/dbraw/zinc/65/23/46/572652346.db2.gz JBWJPOCXTTXPBO-UHFFFAOYSA-N 1 3 199.298 -0.207 10 0 ABAEHO C[C@](O)(CNCC[NH3+])C1CC1 307855439 572652380 /nfs/dbraw/zinc/65/23/80/572652380.db2.gz DJFOAQHUAMQHHH-QMMMGPOBSA-N 1 3 158.245 -0.304 10 0 ABAEHO CN(C)CCN(C)C(=O)C1(C[NH3+])CC1 87671249 572652852 /nfs/dbraw/zinc/65/28/52/572652852.db2.gz ORGBETRZTSIDMK-UHFFFAOYSA-N 1 3 199.298 -0.255 10 0 ABAEHO C[C@H](CNC(=O)C1(C[NH3+])CC1)N(C)C 87671011 572653046 /nfs/dbraw/zinc/65/30/46/572653046.db2.gz MTNCEJFLZFTRLT-MRVPVSSYSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN(C)CCNC(=O)C1(C[NH3+])CCC1 87670351 572653124 /nfs/dbraw/zinc/65/31/24/572653124.db2.gz HBHCXHPVXLUFCW-UHFFFAOYSA-N 1 3 199.298 -0.207 10 0 ABAEHO O[C@H]1CN[C@H](C[NH2+]CC2CC2)C1 85081224 572654311 /nfs/dbraw/zinc/65/43/11/572654311.db2.gz QXGFAAPFYVAVDJ-DTWKUNHWSA-N 1 3 170.256 -0.291 10 0 ABAEHO O[C@@H]1CN[C@@H](C[NH2+]CC2CC2)C1 85081221 572653994 /nfs/dbraw/zinc/65/39/94/572653994.db2.gz QXGFAAPFYVAVDJ-BDAKNGLRSA-N 1 3 170.256 -0.291 10 0 ABAEHO CC[NH2+][C@H](C)[C@](C)(O)CNC 85075325 572654187 /nfs/dbraw/zinc/65/41/87/572654187.db2.gz ISFSULQDLWQTTG-HTQZYQBOSA-N 1 3 160.261 -0.045 10 0 ABAEHO CCN[C@H](C)[C@](C)(O)C[NH2+]C 85075325 572654191 /nfs/dbraw/zinc/65/41/91/572654191.db2.gz ISFSULQDLWQTTG-HTQZYQBOSA-N 1 3 160.261 -0.045 10 0 ABAEHO C[C@@H]1CN(C)CCCN1C(=O)CC[NH3+] 235284560 572654296 /nfs/dbraw/zinc/65/42/96/572654296.db2.gz ZMEXFNQZWKGWGN-SECBINFHSA-N 1 3 199.298 -0.112 10 0 ABAEHO CC[NH2+][C@H](C)[C@@](C)(O)CNC 85075329 572654975 /nfs/dbraw/zinc/65/49/75/572654975.db2.gz ISFSULQDLWQTTG-SFYZADRCSA-N 1 3 160.261 -0.045 10 0 ABAEHO CCN[C@H](C)[C@@](C)(O)C[NH2+]C 85075329 572654979 /nfs/dbraw/zinc/65/49/79/572654979.db2.gz ISFSULQDLWQTTG-SFYZADRCSA-N 1 3 160.261 -0.045 10 0 ABAEHO CC[NH2+][C@@H](C)[C@](C)(O)CNC 85075323 572655162 /nfs/dbraw/zinc/65/51/62/572655162.db2.gz ISFSULQDLWQTTG-JGVFFNPUSA-N 1 3 160.261 -0.045 10 0 ABAEHO CCN[C@@H](C)[C@](C)(O)C[NH2+]C 85075323 572655167 /nfs/dbraw/zinc/65/51/67/572655167.db2.gz ISFSULQDLWQTTG-JGVFFNPUSA-N 1 3 160.261 -0.045 10 0 ABAEHO CC[NH2+][C@@H](C)[C@@](C)(O)CNC 85075327 572655245 /nfs/dbraw/zinc/65/52/45/572655245.db2.gz ISFSULQDLWQTTG-YUMQZZPRSA-N 1 3 160.261 -0.045 10 0 ABAEHO CCN[C@@H](C)[C@@](C)(O)C[NH2+]C 85075327 572655250 /nfs/dbraw/zinc/65/52/50/572655250.db2.gz ISFSULQDLWQTTG-YUMQZZPRSA-N 1 3 160.261 -0.045 10 0 ABAEHO O[C@H]1CN[C@@H](C[NH2+]CC2CC2)C1 85081226 572655992 /nfs/dbraw/zinc/65/59/92/572655992.db2.gz QXGFAAPFYVAVDJ-RKDXNWHRSA-N 1 3 170.256 -0.291 10 0 ABAEHO C[C@H](C[NH3+])CN1CCC(=O)N[C@H](C)C1 251923472 572660048 /nfs/dbraw/zinc/66/00/48/572660048.db2.gz YDIIJYJIEYZZGH-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@H](CNCCO)C[NH+](C)C 307863498 572661362 /nfs/dbraw/zinc/66/13/62/572661362.db2.gz ICXLVIYUNRJIEF-MRVPVSSYSA-N 1 3 160.261 -0.234 10 0 ABAEHO C[C@@H](CNCCO)C[NH+](C)C 307863500 572662563 /nfs/dbraw/zinc/66/25/63/572662563.db2.gz ICXLVIYUNRJIEF-QMMMGPOBSA-N 1 3 160.261 -0.234 10 0 ABAEHO C[C@@H](N)[C@]1(O)CCC[N@H+](C)C1 74342114 572669704 /nfs/dbraw/zinc/66/97/04/572669704.db2.gz KTIYMHSKVZUWHK-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H]([NH3+])[C@@]1(O)CCCN(C)C1 74342119 572668537 /nfs/dbraw/zinc/66/85/37/572668537.db2.gz KTIYMHSKVZUWHK-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H](N)[C@@]1(O)CCC[N@H+](C)C1 74342119 572668545 /nfs/dbraw/zinc/66/85/45/572668545.db2.gz KTIYMHSKVZUWHK-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H](N)[C@@]1(O)CCC[N@@H+](C)C1 74342119 572668546 /nfs/dbraw/zinc/66/85/46/572668546.db2.gz KTIYMHSKVZUWHK-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]([NH3+])[C@@]1(O)CCCN(C)C1 74342117 572668566 /nfs/dbraw/zinc/66/85/66/572668566.db2.gz KTIYMHSKVZUWHK-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H](N)[C@@]1(O)CCC[N@H+](C)C1 74342117 572668571 /nfs/dbraw/zinc/66/85/71/572668571.db2.gz KTIYMHSKVZUWHK-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H](N)[C@@]1(O)CCC[N@@H+](C)C1 74342117 572668576 /nfs/dbraw/zinc/66/85/76/572668576.db2.gz KTIYMHSKVZUWHK-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H]([NH3+])[C@]1(O)CCCN(C)C1 74342114 572669700 /nfs/dbraw/zinc/66/97/00/572669700.db2.gz KTIYMHSKVZUWHK-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H](N)[C@]1(O)CCC[N@@H+](C)C1 74342114 572669709 /nfs/dbraw/zinc/66/97/09/572669709.db2.gz KTIYMHSKVZUWHK-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]([NH3+])[C@]1(O)CCCN(C)C1 74342112 572670142 /nfs/dbraw/zinc/67/01/42/572670142.db2.gz KTIYMHSKVZUWHK-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H](N)[C@]1(O)CCC[N@H+](C)C1 74342112 572670144 /nfs/dbraw/zinc/67/01/44/572670144.db2.gz KTIYMHSKVZUWHK-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H](N)[C@]1(O)CCC[N@@H+](C)C1 74342112 572670146 /nfs/dbraw/zinc/67/01/46/572670146.db2.gz KTIYMHSKVZUWHK-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC[NH2+][C@@H](C)CNC(=O)CN 308089384 572671064 /nfs/dbraw/zinc/67/10/64/572671064.db2.gz RSWVZLNPOMVAQP-LURJTMIESA-N 1 3 159.233 -0.941 10 0 ABAEHO CO[C@H](C)CNC[C@@H]1COC[C@H]1[NH3+] 299893937 572673834 /nfs/dbraw/zinc/67/38/34/572673834.db2.gz QPYKEQICGUNVRU-IWSPIJDZSA-N 1 3 188.271 -0.415 10 0 ABAEHO C[C@@H](N)C(=O)NCC[C@H]1CCC[N@@H+]1C 238405393 572674846 /nfs/dbraw/zinc/67/48/46/572674846.db2.gz AQGSOZPIZFATQD-RKDXNWHRSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@@H](N)C(=O)NCC[C@H]1CCC[N@H+]1C 238405393 572674850 /nfs/dbraw/zinc/67/48/50/572674850.db2.gz AQGSOZPIZFATQD-RKDXNWHRSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@@H](N)C(=O)NCC[C@@H]1CCC[N@@H+]1C 238405373 572675877 /nfs/dbraw/zinc/67/58/77/572675877.db2.gz AQGSOZPIZFATQD-BDAKNGLRSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@@H](N)C(=O)NCC[C@@H]1CCC[N@H+]1C 238405373 572675882 /nfs/dbraw/zinc/67/58/82/572675882.db2.gz AQGSOZPIZFATQD-BDAKNGLRSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[N@H+](CCCCF)C[C@@H](O)CN 308093879 572679997 /nfs/dbraw/zinc/67/99/97/572679997.db2.gz WGPZCQBEYCOVNW-QMMMGPOBSA-N 1 3 178.251 -0.013 10 0 ABAEHO C[N@@H+](CCCCF)C[C@@H](O)CN 308093879 572680001 /nfs/dbraw/zinc/68/00/01/572680001.db2.gz WGPZCQBEYCOVNW-QMMMGPOBSA-N 1 3 178.251 -0.013 10 0 ABAEHO CN(CCCCF)C[C@@H](O)C[NH3+] 308093879 572680004 /nfs/dbraw/zinc/68/00/04/572680004.db2.gz WGPZCQBEYCOVNW-QMMMGPOBSA-N 1 3 178.251 -0.013 10 0 ABAEHO C[N@H+](CCCCF)C[C@H](O)CN 308093878 572681017 /nfs/dbraw/zinc/68/10/17/572681017.db2.gz WGPZCQBEYCOVNW-MRVPVSSYSA-N 1 3 178.251 -0.013 10 0 ABAEHO C[N@@H+](CCCCF)C[C@H](O)CN 308093878 572681023 /nfs/dbraw/zinc/68/10/23/572681023.db2.gz WGPZCQBEYCOVNW-MRVPVSSYSA-N 1 3 178.251 -0.013 10 0 ABAEHO CN(CCCCF)C[C@H](O)C[NH3+] 308093878 572681028 /nfs/dbraw/zinc/68/10/28/572681028.db2.gz WGPZCQBEYCOVNW-MRVPVSSYSA-N 1 3 178.251 -0.013 10 0 ABAEHO CO[C@H](C[NH3+])CNCCCF 307867539 572682971 /nfs/dbraw/zinc/68/29/71/572682971.db2.gz GZWFBXLDDGGBFI-SSDOTTSWSA-N 1 3 164.224 -0.091 10 0 ABAEHO COC(=O)[C@@H]1[C@@H](N)CC[N@H+](C)[C@@H]1C 253484669 572685098 /nfs/dbraw/zinc/68/50/98/572685098.db2.gz IVNFHNLIJXRTIC-CSMHCCOUSA-N 1 3 186.255 -0.173 10 0 ABAEHO COC(=O)[C@@H]1[C@@H](N)CC[N@@H+](C)[C@@H]1C 253484669 572685100 /nfs/dbraw/zinc/68/51/00/572685100.db2.gz IVNFHNLIJXRTIC-CSMHCCOUSA-N 1 3 186.255 -0.173 10 0 ABAEHO [NH2+]=CCNCCC[C@H]([NH3+])C(=O)[O-] 116375098 572686517 /nfs/dbraw/zinc/68/65/17/572686517.db2.gz RKTIFNJDYKZQFG-LURJTMIESA-N 1 3 173.216 -0.582 10 0 ABAEHO COC(=O)[C@@H]1[C@@H](N)CC[N@H+](C)[C@H]1C 253484670 572685796 /nfs/dbraw/zinc/68/57/96/572685796.db2.gz IVNFHNLIJXRTIC-FXQIFTODSA-N 1 3 186.255 -0.173 10 0 ABAEHO COC(=O)[C@@H]1[C@@H](N)CC[N@@H+](C)[C@H]1C 253484670 572685799 /nfs/dbraw/zinc/68/57/99/572685799.db2.gz IVNFHNLIJXRTIC-FXQIFTODSA-N 1 3 186.255 -0.173 10 0 ABAEHO C[C@@H](O)C[NH2+][C@H](C)CCN 66147921 572687563 /nfs/dbraw/zinc/68/75/63/572687563.db2.gz JHVXESVKYHTVFM-RNFRBKRXSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@@H](O)CN[C@H](C)CC[NH3+] 66147921 572687566 /nfs/dbraw/zinc/68/75/66/572687566.db2.gz JHVXESVKYHTVFM-RNFRBKRXSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@H](O)C[NH2+][C@@H](C)CCN 66147924 572690166 /nfs/dbraw/zinc/69/01/66/572690166.db2.gz JHVXESVKYHTVFM-BQBZGAKWSA-N 1 3 146.234 -0.306 10 0 ABAEHO COCCN[C@@H](C)CC[NH3+] 66147873 572688846 /nfs/dbraw/zinc/68/88/46/572688846.db2.gz GPVNNZWFMTYJGL-ZETCQYMHSA-N 1 3 146.234 -0.040 10 0 ABAEHO COCCN[C@H](C)CC[NH3+] 66147874 572689716 /nfs/dbraw/zinc/68/97/16/572689716.db2.gz GPVNNZWFMTYJGL-SSDOTTSWSA-N 1 3 146.234 -0.040 10 0 ABAEHO C[C@H](O)CN[C@@H](C)CC[NH3+] 66147924 572690170 /nfs/dbraw/zinc/69/01/70/572690170.db2.gz JHVXESVKYHTVFM-BQBZGAKWSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@H](O)C[NH2+][C@H](C)CCN 66147926 572689914 /nfs/dbraw/zinc/68/99/14/572689914.db2.gz JHVXESVKYHTVFM-RQJHMYQMSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@H](O)CN[C@H](C)CC[NH3+] 66147926 572689917 /nfs/dbraw/zinc/68/99/17/572689917.db2.gz JHVXESVKYHTVFM-RQJHMYQMSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@@H](CC[NH3+])NCCO 66147969 572690011 /nfs/dbraw/zinc/69/00/11/572690011.db2.gz DHNXGJICRDQVTK-LURJTMIESA-N 1 3 132.207 -0.694 10 0 ABAEHO C[C@@H](CCN)[NH2+]CCO 66147969 572690012 /nfs/dbraw/zinc/69/00/12/572690012.db2.gz DHNXGJICRDQVTK-LURJTMIESA-N 1 3 132.207 -0.694 10 0 ABAEHO C[C@H](CC[NH3+])NCCO 66147971 572690284 /nfs/dbraw/zinc/69/02/84/572690284.db2.gz DHNXGJICRDQVTK-ZCFIWIBFSA-N 1 3 132.207 -0.694 10 0 ABAEHO C[C@H](CCN)[NH2+]CCO 66147971 572690296 /nfs/dbraw/zinc/69/02/96/572690296.db2.gz DHNXGJICRDQVTK-ZCFIWIBFSA-N 1 3 132.207 -0.694 10 0 ABAEHO C[C@@H](CCN)[NH2+]C[C@@H](C)O 66147919 572690656 /nfs/dbraw/zinc/69/06/56/572690656.db2.gz JHVXESVKYHTVFM-NKWVEPMBSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@@H](CC[NH3+])NC[C@@H](C)O 66147919 572690660 /nfs/dbraw/zinc/69/06/60/572690660.db2.gz JHVXESVKYHTVFM-NKWVEPMBSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@@H]1[C@H](C[NH3+])[C@@H](O)CN1C1CC1 253485540 572692228 /nfs/dbraw/zinc/69/22/28/572692228.db2.gz PJSILICPTDHYGZ-YEPSODPASA-N 1 3 170.256 -0.211 10 0 ABAEHO C[C@@H]1[C@H](CN)[C@@H](O)C[N@@H+]1C1CC1 253485540 572692232 /nfs/dbraw/zinc/69/22/32/572692232.db2.gz PJSILICPTDHYGZ-YEPSODPASA-N 1 3 170.256 -0.211 10 0 ABAEHO C[C@@H]1[C@H](CN)[C@@H](O)C[N@H+]1C1CC1 253485540 572692234 /nfs/dbraw/zinc/69/22/34/572692234.db2.gz PJSILICPTDHYGZ-YEPSODPASA-N 1 3 170.256 -0.211 10 0 ABAEHO C[C@@H]1[C@H](C[NH3+])[C@@H](O)CN1C 253485110 572692647 /nfs/dbraw/zinc/69/26/47/572692647.db2.gz MBAZPSZSROCSMZ-VQVTYTSYSA-N 1 3 144.218 -0.744 10 0 ABAEHO C[C@@H]1[C@H](CN)[C@@H](O)C[N@@H+]1C 253485110 572692651 /nfs/dbraw/zinc/69/26/51/572692651.db2.gz MBAZPSZSROCSMZ-VQVTYTSYSA-N 1 3 144.218 -0.744 10 0 ABAEHO C[C@@H]1[C@H](CN)[C@@H](O)C[N@H+]1C 253485110 572692655 /nfs/dbraw/zinc/69/26/55/572692655.db2.gz MBAZPSZSROCSMZ-VQVTYTSYSA-N 1 3 144.218 -0.744 10 0 ABAEHO C[C@@H]1[C@@H](C[NH3+])[C@@H](O)CN1C 253485109 572692989 /nfs/dbraw/zinc/69/29/89/572692989.db2.gz MBAZPSZSROCSMZ-QYNIQEEDSA-N 1 3 144.218 -0.744 10 0 ABAEHO C[C@@H]1[C@@H](CN)[C@@H](O)C[N@@H+]1C 253485109 572692994 /nfs/dbraw/zinc/69/29/94/572692994.db2.gz MBAZPSZSROCSMZ-QYNIQEEDSA-N 1 3 144.218 -0.744 10 0 ABAEHO C[C@@H]1[C@@H](CN)[C@@H](O)C[N@H+]1C 253485109 572692999 /nfs/dbraw/zinc/69/29/99/572692999.db2.gz MBAZPSZSROCSMZ-QYNIQEEDSA-N 1 3 144.218 -0.744 10 0 ABAEHO C[C@@H]1[C@@H](C[NH3+])[C@@H](O)CN1C1CC1 253485539 572693585 /nfs/dbraw/zinc/69/35/85/572693585.db2.gz PJSILICPTDHYGZ-VDAHYXPESA-N 1 3 170.256 -0.211 10 0 ABAEHO C[C@@H]1[C@@H](CN)[C@@H](O)C[N@@H+]1C1CC1 253485539 572693589 /nfs/dbraw/zinc/69/35/89/572693589.db2.gz PJSILICPTDHYGZ-VDAHYXPESA-N 1 3 170.256 -0.211 10 0 ABAEHO C[C@@H]1[C@@H](CN)[C@@H](O)C[N@H+]1C1CC1 253485539 572693594 /nfs/dbraw/zinc/69/35/94/572693594.db2.gz PJSILICPTDHYGZ-VDAHYXPESA-N 1 3 170.256 -0.211 10 0 ABAEHO C[C@@H]1[C@H](C[NH3+])[C@@H](O)CCN1C 253485991 572695666 /nfs/dbraw/zinc/69/56/66/572695666.db2.gz SZXONZNVRWVGAG-CSMHCCOUSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1[C@H](CN)[C@@H](O)CC[N@@H+]1C 253485991 572695668 /nfs/dbraw/zinc/69/56/68/572695668.db2.gz SZXONZNVRWVGAG-CSMHCCOUSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1[C@H](CN)[C@@H](O)CC[N@H+]1C 253485991 572695673 /nfs/dbraw/zinc/69/56/73/572695673.db2.gz SZXONZNVRWVGAG-CSMHCCOUSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[C@H](O)[C@@H](C[NH3+])CN1C 253486661 572696150 /nfs/dbraw/zinc/69/61/50/572696150.db2.gz YRXOKAYFMVNNQT-CSMHCCOUSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[C@H](O)[C@@H](CN)C[N@@H+]1C 253486661 572696156 /nfs/dbraw/zinc/69/61/56/572696156.db2.gz YRXOKAYFMVNNQT-CSMHCCOUSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[C@H](O)[C@@H](CN)C[N@H+]1C 253486661 572696161 /nfs/dbraw/zinc/69/61/61/572696161.db2.gz YRXOKAYFMVNNQT-CSMHCCOUSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[C@@H](O)[C@@H](C[NH3+])CN1C 253486662 572696774 /nfs/dbraw/zinc/69/67/74/572696774.db2.gz YRXOKAYFMVNNQT-GJMOJQLCSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[C@@H](O)[C@@H](CN)C[N@@H+]1C 253486662 572696777 /nfs/dbraw/zinc/69/67/77/572696777.db2.gz YRXOKAYFMVNNQT-GJMOJQLCSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[C@@H](O)[C@@H](CN)C[N@H+]1C 253486662 572696779 /nfs/dbraw/zinc/69/67/79/572696779.db2.gz YRXOKAYFMVNNQT-GJMOJQLCSA-N 1 3 158.245 -0.354 10 0 ABAEHO [NH3+]CC[S@@](=O)CCN1CCCC1 236164216 572696899 /nfs/dbraw/zinc/69/68/99/572696899.db2.gz JNUMMCOKPKAJKL-GFCCVEGCSA-N 1 3 190.312 -0.210 10 0 ABAEHO C[C@@H]1[C@@H](C[NH3+])[C@@H](O)CCN1C 253485992 572696901 /nfs/dbraw/zinc/69/69/01/572696901.db2.gz SZXONZNVRWVGAG-PRJMDXOYSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1[C@@H](CN)[C@@H](O)CC[N@@H+]1C 253485992 572696905 /nfs/dbraw/zinc/69/69/05/572696905.db2.gz SZXONZNVRWVGAG-PRJMDXOYSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1[C@@H](CN)[C@@H](O)CC[N@H+]1C 253485992 572696909 /nfs/dbraw/zinc/69/69/09/572696909.db2.gz SZXONZNVRWVGAG-PRJMDXOYSA-N 1 3 158.245 -0.354 10 0 ABAEHO C[C@@H]1C[C@H](N)[C@@H](N)[C@@H](C)[N@@H+]1C 253486788 572697113 /nfs/dbraw/zinc/69/71/13/572697113.db2.gz ZOYUGUQPSKCPDT-NGJRWZKOSA-N 1 3 157.261 -0.247 10 0 ABAEHO C[C@@H]1C[C@H](N)[C@@H](N)[C@@H](C)[N@H+]1C 253486788 572697116 /nfs/dbraw/zinc/69/71/16/572697116.db2.gz ZOYUGUQPSKCPDT-NGJRWZKOSA-N 1 3 157.261 -0.247 10 0 ABAEHO C[C@H](O)CC[N@H+](C)C[C@H](O)CN 308095640 572700282 /nfs/dbraw/zinc/70/02/82/572700282.db2.gz XZTMKEZAYBVEJQ-JGVFFNPUSA-N 1 3 176.260 -0.991 10 0 ABAEHO C[C@H](O)CC[N@@H+](C)C[C@H](O)CN 308095640 572700284 /nfs/dbraw/zinc/70/02/84/572700284.db2.gz XZTMKEZAYBVEJQ-JGVFFNPUSA-N 1 3 176.260 -0.991 10 0 ABAEHO C[C@H]1[C@H](N)[C@@H](N)C[C@@H](C)[N@H+]1C 253486787 572697483 /nfs/dbraw/zinc/69/74/83/572697483.db2.gz ZOYUGUQPSKCPDT-KVPKETBZSA-N 1 3 157.261 -0.247 10 0 ABAEHO C[C@H]1[C@H](N)[C@@H](N)C[C@@H](C)[N@@H+]1C 253486787 572697485 /nfs/dbraw/zinc/69/74/85/572697485.db2.gz ZOYUGUQPSKCPDT-KVPKETBZSA-N 1 3 157.261 -0.247 10 0 ABAEHO C[C@@H]1C[C@H](N)[C@H](N)[C@@H](C)[N@@H+]1C 253486789 572698166 /nfs/dbraw/zinc/69/81/66/572698166.db2.gz ZOYUGUQPSKCPDT-OOJXKGFFSA-N 1 3 157.261 -0.247 10 0 ABAEHO C[C@@H]1C[C@H](N)[C@H](N)[C@@H](C)[N@H+]1C 253486789 572698172 /nfs/dbraw/zinc/69/81/72/572698172.db2.gz ZOYUGUQPSKCPDT-OOJXKGFFSA-N 1 3 157.261 -0.247 10 0 ABAEHO C[C@H](O)CC[N@H+](C)C[C@@H](O)CN 308095642 572699451 /nfs/dbraw/zinc/69/94/51/572699451.db2.gz XZTMKEZAYBVEJQ-YUMQZZPRSA-N 1 3 176.260 -0.991 10 0 ABAEHO C[C@H](O)CC[N@@H+](C)C[C@@H](O)CN 308095642 572699454 /nfs/dbraw/zinc/69/94/54/572699454.db2.gz XZTMKEZAYBVEJQ-YUMQZZPRSA-N 1 3 176.260 -0.991 10 0 ABAEHO C[C@@H](O)CC[N@H+](C)C[C@@H](O)CN 308095641 572701306 /nfs/dbraw/zinc/70/13/06/572701306.db2.gz XZTMKEZAYBVEJQ-SFYZADRCSA-N 1 3 176.260 -0.991 10 0 ABAEHO C[C@@H](O)CC[N@@H+](C)C[C@@H](O)CN 308095641 572701309 /nfs/dbraw/zinc/70/13/09/572701309.db2.gz XZTMKEZAYBVEJQ-SFYZADRCSA-N 1 3 176.260 -0.991 10 0 ABAEHO CSCCCNCCNC(N)=[NH2+] 238419770 572701450 /nfs/dbraw/zinc/70/14/50/572701450.db2.gz ZSAQIYMFPHPKFL-UHFFFAOYSA-N 1 3 190.316 -0.188 10 0 ABAEHO [NH3+]CC[S@](=O)CCN1CCCC1 236166102 572702081 /nfs/dbraw/zinc/70/20/81/572702081.db2.gz JNUMMCOKPKAJKL-LBPRGKRZSA-N 1 3 190.312 -0.210 10 0 ABAEHO O=C1[C@H]2C[C@@H](CN1[C@@H]1CCC[NH2+]C1)N2 253618633 572703674 /nfs/dbraw/zinc/70/36/74/572703674.db2.gz KYYRMRPXTRYJSA-DJLDLDEBSA-N 1 3 195.266 -0.689 10 0 ABAEHO O=C1[C@H]2C[C@@H](CN1[C@H]1CCC[NH2+]C1)N2 253618634 572706114 /nfs/dbraw/zinc/70/61/14/572706114.db2.gz KYYRMRPXTRYJSA-XHNCKOQMSA-N 1 3 195.266 -0.689 10 0 ABAEHO C[C@H](C[NH3+])CNCCOCCO 308097653 572711503 /nfs/dbraw/zinc/71/15/03/572711503.db2.gz DXXSHSMXYNNKOI-MRVPVSSYSA-N 1 3 176.260 -0.820 10 0 ABAEHO C[C@@H](C[NH3+])CNCCOCCO 308097654 572713336 /nfs/dbraw/zinc/71/33/36/572713336.db2.gz DXXSHSMXYNNKOI-QMMMGPOBSA-N 1 3 176.260 -0.820 10 0 ABAEHO C[C@H](CO)CN[C@H](C)[C@@H](C)[NH3+] 307878905 572707673 /nfs/dbraw/zinc/70/76/73/572707673.db2.gz PJWMCHYZTAAGPH-XLPZGREQSA-N 1 3 160.261 -0.060 10 0 ABAEHO C[C@H](CO)CN[C@H](C)[C@H](C)[NH3+] 307878899 572708072 /nfs/dbraw/zinc/70/80/72/572708072.db2.gz PJWMCHYZTAAGPH-BIIVOSGPSA-N 1 3 160.261 -0.060 10 0 ABAEHO C[C@H](CO)CN[C@@H](C)[C@@H](C)[NH3+] 307878903 572709655 /nfs/dbraw/zinc/70/96/55/572709655.db2.gz PJWMCHYZTAAGPH-RNJXMRFFSA-N 1 3 160.261 -0.060 10 0 ABAEHO C[C@@H]([NH3+])COC(=O)CCN(C)C 238424481 572710278 /nfs/dbraw/zinc/71/02/78/572710278.db2.gz KUQZGZAXJNCJIK-SSDOTTSWSA-N 1 3 174.244 -0.172 10 0 ABAEHO C[C@H](CO)CN[C@@H](C)[C@H](C)[NH3+] 307878901 572710342 /nfs/dbraw/zinc/71/03/42/572710342.db2.gz PJWMCHYZTAAGPH-FXQIFTODSA-N 1 3 160.261 -0.060 10 0 ABAEHO C[C@@](O)(CO)C[NH2+]C1CCNCC1 85251028 572710664 /nfs/dbraw/zinc/71/06/64/572710664.db2.gz XGJGYORVCKMKLM-VIFPVBQESA-N 1 3 188.271 -0.929 10 0 ABAEHO C[C@](O)(CO)C[NH2+]C1CCNCC1 85251026 572710913 /nfs/dbraw/zinc/71/09/13/572710913.db2.gz XGJGYORVCKMKLM-SECBINFHSA-N 1 3 188.271 -0.929 10 0 ABAEHO CC1(CNCC[NH3+])COC1 70617452 572713471 /nfs/dbraw/zinc/71/34/71/572713471.db2.gz WNBBWKYBHZBHIY-UHFFFAOYSA-N 1 3 144.218 -0.429 10 0 ABAEHO C[C@H](N)[C@H](C)[NH2+]CCN(C)C 307881732 572714607 /nfs/dbraw/zinc/71/46/07/572714607.db2.gz QYCUJGPFYZAPMT-YUMQZZPRSA-N 1 3 159.277 -0.127 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)NCCN(C)C 307881732 572714611 /nfs/dbraw/zinc/71/46/11/572714611.db2.gz QYCUJGPFYZAPMT-YUMQZZPRSA-N 1 3 159.277 -0.127 10 0 ABAEHO C[C@H](N)[C@@H](C)[NH2+]CCN(C)C 307881729 572714766 /nfs/dbraw/zinc/71/47/66/572714766.db2.gz QYCUJGPFYZAPMT-JGVFFNPUSA-N 1 3 159.277 -0.127 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)NCCN(C)C 307881729 572714769 /nfs/dbraw/zinc/71/47/69/572714769.db2.gz QYCUJGPFYZAPMT-JGVFFNPUSA-N 1 3 159.277 -0.127 10 0 ABAEHO CCN(CCN(C)C)C1C[NH2+]C1 85259391 572715612 /nfs/dbraw/zinc/71/56/12/572715612.db2.gz UUTFNYOKBBQHHX-UHFFFAOYSA-N 1 3 171.288 -0.158 10 0 ABAEHO C[C@@H](N)[C@@H](C)[NH2+]CCN(C)C 307881728 572716045 /nfs/dbraw/zinc/71/60/45/572716045.db2.gz QYCUJGPFYZAPMT-HTQZYQBOSA-N 1 3 159.277 -0.127 10 0 ABAEHO C[C@@H]([NH3+])[C@@H](C)NCCN(C)C 307881728 572716050 /nfs/dbraw/zinc/71/60/50/572716050.db2.gz QYCUJGPFYZAPMT-HTQZYQBOSA-N 1 3 159.277 -0.127 10 0 ABAEHO CN(C)CCOCCOCC[NH3+] 74495593 572716120 /nfs/dbraw/zinc/71/61/20/572716120.db2.gz QOMMRYQLPDTSQL-UHFFFAOYSA-N 1 3 176.260 -0.460 10 0 ABAEHO NC(=O)[C@H]1CCN(CCC[NH3+])C1 236178329 572716516 /nfs/dbraw/zinc/71/65/16/572716516.db2.gz GYWWYFIMZZCNHP-ZETCQYMHSA-N 1 3 171.244 -0.858 10 0 ABAEHO NCCC[N@@H+]1CC[C@H](C(N)=O)C1 236178329 572716519 /nfs/dbraw/zinc/71/65/19/572716519.db2.gz GYWWYFIMZZCNHP-ZETCQYMHSA-N 1 3 171.244 -0.858 10 0 ABAEHO NCCC[N@H+]1CC[C@H](C(N)=O)C1 236178329 572716523 /nfs/dbraw/zinc/71/65/23/572716523.db2.gz GYWWYFIMZZCNHP-ZETCQYMHSA-N 1 3 171.244 -0.858 10 0 ABAEHO C[C@H]([NH2+]CCN(C)C)[C@@H](C)N 307881731 572716994 /nfs/dbraw/zinc/71/69/94/572716994.db2.gz QYCUJGPFYZAPMT-SFYZADRCSA-N 1 3 159.277 -0.127 10 0 ABAEHO C[C@H](NCCN(C)C)[C@@H](C)[NH3+] 307881731 572716997 /nfs/dbraw/zinc/71/69/97/572716997.db2.gz QYCUJGPFYZAPMT-SFYZADRCSA-N 1 3 159.277 -0.127 10 0 ABAEHO CCN1CCCN(C)[C@@H](C[NH3+])C1 250382066 572717824 /nfs/dbraw/zinc/71/78/24/572717824.db2.gz XCEVQILEBKLGEA-VIFPVBQESA-N 1 3 171.288 -0.029 10 0 ABAEHO C1C[NH2+]CCN(C[C@H]2CNCCO2)C1 70649582 572720320 /nfs/dbraw/zinc/72/03/20/572720320.db2.gz AYGYHXPOFRVGTQ-SNVBAGLBSA-N 1 3 199.298 -0.730 10 0 ABAEHO CN1CCC(NC(N)=O)(C(N)=[NH2+])CC1 70660206 572720975 /nfs/dbraw/zinc/72/09/75/572720975.db2.gz NOFQJUKHUYLJGT-UHFFFAOYSA-N 1 3 199.258 -0.945 10 0 ABAEHO [NH3+]CCSC[C@@H]1CNCCO1 70649849 572721367 /nfs/dbraw/zinc/72/13/67/572721367.db2.gz HFZVJWVYHMKAHS-ZETCQYMHSA-N 1 3 176.285 -0.333 10 0 ABAEHO [NH3+]CCCCCN1C[C@H](O)[C@H](O)C1 236179071 572721423 /nfs/dbraw/zinc/72/14/23/572721423.db2.gz PLLZGLKXVAEVPH-DTORHVGOSA-N 1 3 188.271 -0.847 10 0 ABAEHO [NH3+]CCSC[C@H]1CNCCO1 70649850 572722815 /nfs/dbraw/zinc/72/28/15/572722815.db2.gz HFZVJWVYHMKAHS-SSDOTTSWSA-N 1 3 176.285 -0.333 10 0 ABAEHO CN1CCCO[C@@H]([C@@H](O)C[NH3+])C1 250385597 572723167 /nfs/dbraw/zinc/72/31/67/572723167.db2.gz NOEJFAURMNELBD-JGVFFNPUSA-N 1 3 174.244 -0.973 10 0 ABAEHO [NH3+]CCCCCN1C[C@H](O)[C@@H](O)C1 236178973 572723174 /nfs/dbraw/zinc/72/31/74/572723174.db2.gz PLLZGLKXVAEVPH-IUCAKERBSA-N 1 3 188.271 -0.847 10 0 ABAEHO CN1CCCO[C@H]([C@@H](O)C[NH3+])C1 250385601 572724985 /nfs/dbraw/zinc/72/49/85/572724985.db2.gz NOEJFAURMNELBD-YUMQZZPRSA-N 1 3 174.244 -0.973 10 0 ABAEHO CC(C)(CCO)CNCC[NH3+] 307886449 572727930 /nfs/dbraw/zinc/72/79/30/572727930.db2.gz VNVKPJXNUCTXOI-UHFFFAOYSA-N 1 3 160.261 -0.057 10 0 ABAEHO [NH3+]CCNCC1(CCO)CC1 307887900 572730185 /nfs/dbraw/zinc/73/01/85/572730185.db2.gz WNTATLFLXXGLAF-UHFFFAOYSA-N 1 3 158.245 -0.303 10 0 ABAEHO C[C@H](OCCN(C)C)C(N)=[NH2+] 307887774 572730244 /nfs/dbraw/zinc/73/02/44/572730244.db2.gz YUVKMUMVBQWXOR-LURJTMIESA-N 1 3 159.233 -0.111 10 0 ABAEHO COCC[NH2+]C[C@@H]1COC[C@@H]1N 85376038 572733941 /nfs/dbraw/zinc/73/39/41/572733941.db2.gz MWQCCGMTLVRGFL-SFYZADRCSA-N 1 3 174.244 -0.804 10 0 ABAEHO C[C@@H](OCCN(C)C)C(N)=[NH2+] 307887775 572731440 /nfs/dbraw/zinc/73/14/40/572731440.db2.gz YUVKMUMVBQWXOR-ZCFIWIBFSA-N 1 3 159.233 -0.111 10 0 ABAEHO COC[C@H](C[NH3+])NCCN(C)C 308110272 572732679 /nfs/dbraw/zinc/73/26/79/572732679.db2.gz JVDUISBQSKRJEC-QMMMGPOBSA-N 1 3 175.276 -0.889 10 0 ABAEHO C[C@@H](CN)C[NH2+]CC1(CO)CC1 308109687 572732837 /nfs/dbraw/zinc/73/28/37/572732837.db2.gz JNXVOKISXDVEGT-QMMMGPOBSA-N 1 3 172.272 -0.057 10 0 ABAEHO C[C@@H](C[NH3+])CNCC1(CO)CC1 308109687 572732840 /nfs/dbraw/zinc/73/28/40/572732840.db2.gz JNXVOKISXDVEGT-QMMMGPOBSA-N 1 3 172.272 -0.057 10 0 ABAEHO COCCNC[C@@H]1COC[C@@H]1[NH3+] 85376038 572733944 /nfs/dbraw/zinc/73/39/44/572733944.db2.gz MWQCCGMTLVRGFL-SFYZADRCSA-N 1 3 174.244 -0.804 10 0 ABAEHO COCC[NH2+]C[C@@H]1COC[C@H]1N 85376042 572733790 /nfs/dbraw/zinc/73/37/90/572733790.db2.gz MWQCCGMTLVRGFL-HTQZYQBOSA-N 1 3 174.244 -0.804 10 0 ABAEHO COCCNC[C@@H]1COC[C@H]1[NH3+] 85376042 572733792 /nfs/dbraw/zinc/73/37/92/572733792.db2.gz MWQCCGMTLVRGFL-HTQZYQBOSA-N 1 3 174.244 -0.804 10 0 ABAEHO COCCN(C)C[C@H]1COC[C@@H]1[NH3+] 85375615 572733834 /nfs/dbraw/zinc/73/38/34/572733834.db2.gz YARNJDAPNJYINZ-IUCAKERBSA-N 1 3 188.271 -0.462 10 0 ABAEHO COCC[N@H+](C)C[C@H]1COC[C@@H]1N 85375615 572733837 /nfs/dbraw/zinc/73/38/37/572733837.db2.gz YARNJDAPNJYINZ-IUCAKERBSA-N 1 3 188.271 -0.462 10 0 ABAEHO COCC[N@@H+](C)C[C@H]1COC[C@@H]1N 85375615 572733840 /nfs/dbraw/zinc/73/38/40/572733840.db2.gz YARNJDAPNJYINZ-IUCAKERBSA-N 1 3 188.271 -0.462 10 0 ABAEHO CC[N@@H+]1C[C@@H](CN)N(C)C[C@H]1C 250403111 572734427 /nfs/dbraw/zinc/73/44/27/572734427.db2.gz ZIVJYBLGGDAZAK-RKDXNWHRSA-N 1 3 171.288 -0.031 10 0 ABAEHO CC[N@H+]1C[C@@H](CN)N(C)C[C@H]1C 250403111 572734434 /nfs/dbraw/zinc/73/44/34/572734434.db2.gz ZIVJYBLGGDAZAK-RKDXNWHRSA-N 1 3 171.288 -0.031 10 0 ABAEHO [NH3+]C[C@@H](O)CCCN1CCC1 307888500 572734470 /nfs/dbraw/zinc/73/44/70/572734470.db2.gz XCHIOYIDVKHEKJ-QMMMGPOBSA-N 1 3 158.245 -0.208 10 0 ABAEHO COCC[NH2+]C[C@H]1COC[C@@H]1N 85376040 572734526 /nfs/dbraw/zinc/73/45/26/572734526.db2.gz MWQCCGMTLVRGFL-YUMQZZPRSA-N 1 3 174.244 -0.804 10 0 ABAEHO COCCNC[C@H]1COC[C@@H]1[NH3+] 85376040 572734530 /nfs/dbraw/zinc/73/45/30/572734530.db2.gz MWQCCGMTLVRGFL-YUMQZZPRSA-N 1 3 174.244 -0.804 10 0 ABAEHO CCN1CCN(C)C[C@H]1CC[NH3+] 250401570 572734537 /nfs/dbraw/zinc/73/45/37/572734537.db2.gz ZDESAJHPYQZALV-SECBINFHSA-N 1 3 171.288 -0.029 10 0 ABAEHO CC[N@@H+]1C[C@H](CN)N(C)C[C@H]1C 250403108 572734640 /nfs/dbraw/zinc/73/46/40/572734640.db2.gz ZIVJYBLGGDAZAK-BDAKNGLRSA-N 1 3 171.288 -0.031 10 0 ABAEHO CC[N@H+]1C[C@H](CN)N(C)C[C@H]1C 250403108 572734641 /nfs/dbraw/zinc/73/46/41/572734641.db2.gz ZIVJYBLGGDAZAK-BDAKNGLRSA-N 1 3 171.288 -0.031 10 0 ABAEHO COCC[NH2+]C[C@H]1COC[C@H]1N 85376044 572734886 /nfs/dbraw/zinc/73/48/86/572734886.db2.gz MWQCCGMTLVRGFL-JGVFFNPUSA-N 1 3 174.244 -0.804 10 0 ABAEHO COCCNC[C@H]1COC[C@H]1[NH3+] 85376044 572734889 /nfs/dbraw/zinc/73/48/89/572734889.db2.gz MWQCCGMTLVRGFL-JGVFFNPUSA-N 1 3 174.244 -0.804 10 0 ABAEHO [NH3+]C[C@H](O)CCCN1CCC1 307888499 572735002 /nfs/dbraw/zinc/73/50/02/572735002.db2.gz XCHIOYIDVKHEKJ-MRVPVSSYSA-N 1 3 158.245 -0.208 10 0 ABAEHO CCN1CCN(CC[NH3+])[C@@H](C)C1 250400667 572735251 /nfs/dbraw/zinc/73/52/51/572735251.db2.gz ZCKXWGFOKXSHCC-VIFPVBQESA-N 1 3 171.288 -0.029 10 0 ABAEHO COCCN(C)C[C@@H]1COC[C@@H]1[NH3+] 85375614 572736041 /nfs/dbraw/zinc/73/60/41/572736041.db2.gz YARNJDAPNJYINZ-BDAKNGLRSA-N 1 3 188.271 -0.462 10 0 ABAEHO C[C@@H]1[C@H](C[NH3+])CCCCN1C(=O)CN 714539814 572737095 /nfs/dbraw/zinc/73/70/95/572737095.db2.gz NAQUGYQTEIRFRP-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO CCN[C@@H](C[NH3+])CC(OC)OC 85418554 572737212 /nfs/dbraw/zinc/73/72/12/572737212.db2.gz SLUADJOLWNSGCC-SSDOTTSWSA-N 1 3 176.260 -0.068 10 0 ABAEHO COCCNC[C@]1(C)COC[C@@H]1[NH3+] 85396533 572737227 /nfs/dbraw/zinc/73/72/27/572737227.db2.gz DNKWVJLQITUQGI-DTWKUNHWSA-N 1 3 188.271 -0.414 10 0 ABAEHO C[C@H]1[C@H](C[NH3+])CCCCN1C(=O)CN 714540180 572737568 /nfs/dbraw/zinc/73/75/68/572737568.db2.gz NAQUGYQTEIRFRP-IUCAKERBSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H]1[C@@H](C[NH3+])CCCCN1C(=O)CN 714539818 572737623 /nfs/dbraw/zinc/73/76/23/572737623.db2.gz NAQUGYQTEIRFRP-DTWKUNHWSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[NH2+][C@H]1COC[C@@H]1CNC1CC1 85382726 572737637 /nfs/dbraw/zinc/73/76/37/572737637.db2.gz VRPKNIKCVSHDJC-CBAPKCEASA-N 1 3 170.256 -0.027 10 0 ABAEHO CN[C@@H]1COC[C@H]1C[NH2+]CCOC 85383278 572738011 /nfs/dbraw/zinc/73/80/11/572738011.db2.gz BBZJITWEMKHLIK-RKDXNWHRSA-N 1 3 188.271 -0.543 10 0 ABAEHO C[NH2+][C@@H]1COC[C@H]1CNCCOC 85383278 572738014 /nfs/dbraw/zinc/73/80/14/572738014.db2.gz BBZJITWEMKHLIK-RKDXNWHRSA-N 1 3 188.271 -0.543 10 0 ABAEHO CN[C@H]1COC[C@@H]1C[NH2+]CCOC 85383274 572738244 /nfs/dbraw/zinc/73/82/44/572738244.db2.gz BBZJITWEMKHLIK-IUCAKERBSA-N 1 3 188.271 -0.543 10 0 ABAEHO C[NH2+][C@H]1COC[C@@H]1CNCCOC 85383274 572738246 /nfs/dbraw/zinc/73/82/46/572738246.db2.gz BBZJITWEMKHLIK-IUCAKERBSA-N 1 3 188.271 -0.543 10 0 ABAEHO COCCNC[C@]1(C)COC[C@H]1[NH3+] 85396537 572738210 /nfs/dbraw/zinc/73/82/10/572738210.db2.gz DNKWVJLQITUQGI-RKDXNWHRSA-N 1 3 188.271 -0.414 10 0 ABAEHO CN[C@H](C[NH3+])CC(OC)OC 85418551 572738688 /nfs/dbraw/zinc/73/86/88/572738688.db2.gz RQJHXJGEXZHORA-LURJTMIESA-N 1 3 162.233 -0.458 10 0 ABAEHO COCCNC[C@@]1(C)COC[C@H]1[NH3+] 85396535 572739159 /nfs/dbraw/zinc/73/91/59/572739159.db2.gz DNKWVJLQITUQGI-BDAKNGLRSA-N 1 3 188.271 -0.414 10 0 ABAEHO C[NH2+][C@@H]1COC[C@@H]1CNC1CC1 85382724 572739187 /nfs/dbraw/zinc/73/91/87/572739187.db2.gz VRPKNIKCVSHDJC-IONNQARKSA-N 1 3 170.256 -0.027 10 0 ABAEHO CCN[C@H](C[NH3+])CC(OC)OC 85418553 572739701 /nfs/dbraw/zinc/73/97/01/572739701.db2.gz SLUADJOLWNSGCC-ZETCQYMHSA-N 1 3 176.260 -0.068 10 0 ABAEHO C[NH2+][C@@H]1COC[C@H]1CNC1CC1 85382729 572739977 /nfs/dbraw/zinc/73/99/77/572739977.db2.gz VRPKNIKCVSHDJC-VXNVDRBHSA-N 1 3 170.256 -0.027 10 0 ABAEHO CN[C@H]1COC[C@H]1C[NH2+]CCOC 85383279 572740515 /nfs/dbraw/zinc/74/05/15/572740515.db2.gz BBZJITWEMKHLIK-BDAKNGLRSA-N 1 3 188.271 -0.543 10 0 ABAEHO C[NH2+][C@H]1COC[C@H]1CNCCOC 85383279 572740519 /nfs/dbraw/zinc/74/05/19/572740519.db2.gz BBZJITWEMKHLIK-BDAKNGLRSA-N 1 3 188.271 -0.543 10 0 ABAEHO CN[C@@H]1COC[C@@H]1C[NH2+]CCOC 85383272 572740601 /nfs/dbraw/zinc/74/06/01/572740601.db2.gz BBZJITWEMKHLIK-DTWKUNHWSA-N 1 3 188.271 -0.543 10 0 ABAEHO C[NH2+][C@@H]1COC[C@@H]1CNCCOC 85383272 572740604 /nfs/dbraw/zinc/74/06/04/572740604.db2.gz BBZJITWEMKHLIK-DTWKUNHWSA-N 1 3 188.271 -0.543 10 0 ABAEHO CN[C@@H](C[NH3+])CC(OC)OC 85418552 572740810 /nfs/dbraw/zinc/74/08/10/572740810.db2.gz RQJHXJGEXZHORA-ZCFIWIBFSA-N 1 3 162.233 -0.458 10 0 ABAEHO C[NH2+][C@H]1COC[C@H]1CNC1CC1 85382731 572741041 /nfs/dbraw/zinc/74/10/41/572741041.db2.gz VRPKNIKCVSHDJC-APPZFPTMSA-N 1 3 170.256 -0.027 10 0 ABAEHO CNC(=O)CCN1CC[C@@H](C[NH2+]C)C1 70800108 572746008 /nfs/dbraw/zinc/74/60/08/572746008.db2.gz SLKJBSKKXXGRLJ-VIFPVBQESA-N 1 3 199.298 -0.336 10 0 ABAEHO NC[C@@H](O)C[NH+]1CCC(CO)CC1 236200160 572744967 /nfs/dbraw/zinc/74/49/67/572744967.db2.gz MCUFLKQXMWCUBZ-SECBINFHSA-N 1 3 188.271 -0.990 10 0 ABAEHO CN(CCO)C[C@@H](O)CC(C)(C)[NH3+] 117691958 572750734 /nfs/dbraw/zinc/75/07/34/572750734.db2.gz SJLXPCFXDQCGMK-QMMMGPOBSA-N 1 3 190.287 -0.601 10 0 ABAEHO C[C@H](C[NH3+])CNC1(CO)CC1 307909940 572754411 /nfs/dbraw/zinc/75/44/11/572754411.db2.gz VORFONOZBSWENR-SSDOTTSWSA-N 1 3 158.245 -0.304 10 0 ABAEHO C[C@@H](C[NH3+])CNC1(CO)CC1 307909944 572755031 /nfs/dbraw/zinc/75/50/31/572755031.db2.gz VORFONOZBSWENR-ZETCQYMHSA-N 1 3 158.245 -0.304 10 0 ABAEHO COC(=O)CCNC[C@@H](C)C[NH3+] 308114358 572756082 /nfs/dbraw/zinc/75/60/82/572756082.db2.gz LSOCPMODUDWARX-ZETCQYMHSA-N 1 3 174.244 -0.266 10 0 ABAEHO COC(=O)CC[NH2+]C[C@@H](C)CN 308114358 572756085 /nfs/dbraw/zinc/75/60/85/572756085.db2.gz LSOCPMODUDWARX-ZETCQYMHSA-N 1 3 174.244 -0.266 10 0 ABAEHO CC(C)([NH3+])CCNC[C@@H](O)CO 308115180 572756406 /nfs/dbraw/zinc/75/64/06/572756406.db2.gz MDCACJAZNSHSQA-SSDOTTSWSA-N 1 3 176.260 -0.943 10 0 ABAEHO [NH3+]CCCNCc1ccc(=O)[nH]c1 236206711 572756572 /nfs/dbraw/zinc/75/65/72/572756572.db2.gz RAMSTIUWGMQZAS-UHFFFAOYSA-N 1 3 181.239 -0.187 10 0 ABAEHO COC(=O)CCNC[C@H](C)C[NH3+] 308114357 572757162 /nfs/dbraw/zinc/75/71/62/572757162.db2.gz LSOCPMODUDWARX-SSDOTTSWSA-N 1 3 174.244 -0.266 10 0 ABAEHO COC(=O)CC[NH2+]C[C@H](C)CN 308114357 572757163 /nfs/dbraw/zinc/75/71/63/572757163.db2.gz LSOCPMODUDWARX-SSDOTTSWSA-N 1 3 174.244 -0.266 10 0 ABAEHO CC[C@H](CO)[NH2+]C[C@@H](C)CN 307911577 572757409 /nfs/dbraw/zinc/75/74/09/572757409.db2.gz WZFFLZYBSHZEMR-JGVFFNPUSA-N 1 3 160.261 -0.058 10 0 ABAEHO CC[C@H](CO)[NH2+]C[C@H](C)CN 307911576 572757877 /nfs/dbraw/zinc/75/78/77/572757877.db2.gz WZFFLZYBSHZEMR-HTQZYQBOSA-N 1 3 160.261 -0.058 10 0 ABAEHO C[C@@H](O)CCN[C@H](C)C[NH3+] 235254875 572757576 /nfs/dbraw/zinc/75/75/76/572757576.db2.gz MROMOBUPURFELX-RNFRBKRXSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@@H](C[NH3+])NCC[C@@H](C)O 235253439 572757620 /nfs/dbraw/zinc/75/76/20/572757620.db2.gz MROMOBUPURFELX-NKWVEPMBSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@@H](CN)C[NH2+]C[C@H](O)C1CC1 308120934 572761829 /nfs/dbraw/zinc/76/18/29/572761829.db2.gz PSSVEJVKFUFPLR-CBAPKCEASA-N 1 3 172.272 -0.058 10 0 ABAEHO C[C@H](CN)C[NH2+]C[C@H](O)C1CC1 308120933 572762418 /nfs/dbraw/zinc/76/24/18/572762418.db2.gz PSSVEJVKFUFPLR-APPZFPTMSA-N 1 3 172.272 -0.058 10 0 ABAEHO C[C@H](N)c1cnnn1CCC[NH3+] 308120906 572762453 /nfs/dbraw/zinc/76/24/53/572762453.db2.gz PQVFLWFPRSJDED-LURJTMIESA-N 1 3 169.232 -0.353 10 0 ABAEHO C[C@@H]1CNCC[C@@H]1[NH2+]CCCO 308121067 572763164 /nfs/dbraw/zinc/76/31/64/572763164.db2.gz PUCQHMJBBURHAL-BDAKNGLRSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[C@@H]1C[NH2+]CC[C@@H]1NCCCO 308121067 572763169 /nfs/dbraw/zinc/76/31/69/572763169.db2.gz PUCQHMJBBURHAL-BDAKNGLRSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[C@@H](CN)C[NH2+]C[C@@H](O)C1CC1 308120935 572763176 /nfs/dbraw/zinc/76/31/76/572763176.db2.gz PSSVEJVKFUFPLR-IONNQARKSA-N 1 3 172.272 -0.058 10 0 ABAEHO C[C@H](CN)C[NH2+]C[C@@H](O)C1CC1 308120936 572763227 /nfs/dbraw/zinc/76/32/27/572763227.db2.gz PSSVEJVKFUFPLR-VXNVDRBHSA-N 1 3 172.272 -0.058 10 0 ABAEHO C[C@H]1CNCC[C@H]1[NH2+]CCCO 308121068 572763383 /nfs/dbraw/zinc/76/33/83/572763383.db2.gz PUCQHMJBBURHAL-DTWKUNHWSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[C@H]1C[NH2+]CC[C@H]1NCCCO 308121068 572763388 /nfs/dbraw/zinc/76/33/88/572763388.db2.gz PUCQHMJBBURHAL-DTWKUNHWSA-N 1 3 172.272 -0.044 10 0 ABAEHO [NH3+]C1CC(NCCCCO)C1 236215664 572763511 /nfs/dbraw/zinc/76/35/11/572763511.db2.gz SUXDIMHYDVVKOQ-UHFFFAOYSA-N 1 3 158.245 -0.162 10 0 ABAEHO NC1CC([NH2+]CCCCO)C1 236215664 572763515 /nfs/dbraw/zinc/76/35/15/572763515.db2.gz SUXDIMHYDVVKOQ-UHFFFAOYSA-N 1 3 158.245 -0.162 10 0 ABAEHO C[C@@H](N)c1cnnn1CCC[NH3+] 308120907 572763533 /nfs/dbraw/zinc/76/35/33/572763533.db2.gz PQVFLWFPRSJDED-ZCFIWIBFSA-N 1 3 169.232 -0.353 10 0 ABAEHO C[C@@H]1CNCC[C@H]1[NH2+]CCCO 308121070 572764508 /nfs/dbraw/zinc/76/45/08/572764508.db2.gz PUCQHMJBBURHAL-RKDXNWHRSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[C@@H]1C[NH2+]CC[C@H]1NCCCO 308121070 572764511 /nfs/dbraw/zinc/76/45/11/572764511.db2.gz PUCQHMJBBURHAL-RKDXNWHRSA-N 1 3 172.272 -0.044 10 0 ABAEHO CO[C@@H](C[NH3+])CCNCCF 307919022 572769045 /nfs/dbraw/zinc/76/90/45/572769045.db2.gz FWDZTOQNWJBDDT-SSDOTTSWSA-N 1 3 164.224 -0.091 10 0 ABAEHO CO[C@H](C[NH3+])CCNCCF 307919023 572769488 /nfs/dbraw/zinc/76/94/88/572769488.db2.gz FWDZTOQNWJBDDT-ZETCQYMHSA-N 1 3 164.224 -0.091 10 0 ABAEHO CO[C@H](C)C[N@H+](C)C[C@@H](O)CN 308126713 572770013 /nfs/dbraw/zinc/77/00/13/572770013.db2.gz VSCIVZXAFFFHRT-SFYZADRCSA-N 1 3 176.260 -0.727 10 0 ABAEHO CO[C@H](C)C[N@@H+](C)C[C@@H](O)CN 308126713 572770017 /nfs/dbraw/zinc/77/00/17/572770017.db2.gz VSCIVZXAFFFHRT-SFYZADRCSA-N 1 3 176.260 -0.727 10 0 ABAEHO C[C@@H](CCC[NH3+])N(C)CC(N)=O 308126332 572771345 /nfs/dbraw/zinc/77/13/45/572771345.db2.gz VPLLZBMIKMJLQU-ZETCQYMHSA-N 1 3 173.260 -0.469 10 0 ABAEHO CCNC[C@@]12C[NH2+]C[C@@H]1COC2 141545953 572771489 /nfs/dbraw/zinc/77/14/89/572771489.db2.gz FZDRBPOEGRJNJQ-BDAKNGLRSA-N 1 3 170.256 -0.168 10 0 ABAEHO CCNC[C@]12C[NH2+]C[C@@H]1COC2 141546136 572771805 /nfs/dbraw/zinc/77/18/05/572771805.db2.gz FZDRBPOEGRJNJQ-RKDXNWHRSA-N 1 3 170.256 -0.168 10 0 ABAEHO CC[C@@H](C)[NH2+]C[C@H](O)CNC 307930957 572772335 /nfs/dbraw/zinc/77/23/35/572772335.db2.gz VLUDEBRPPYOHKW-HTQZYQBOSA-N 1 3 160.261 -0.045 10 0 ABAEHO CC[C@@H](C)NC[C@H](O)C[NH2+]C 307930957 572772336 /nfs/dbraw/zinc/77/23/36/572772336.db2.gz VLUDEBRPPYOHKW-HTQZYQBOSA-N 1 3 160.261 -0.045 10 0 ABAEHO CCNC[C@]12C[NH2+]C[C@H]1COC2 141546486 572772363 /nfs/dbraw/zinc/77/23/63/572772363.db2.gz FZDRBPOEGRJNJQ-DTWKUNHWSA-N 1 3 170.256 -0.168 10 0 ABAEHO CC[C@H](C)[NH2+]C[C@@H](O)CNC 307930960 572772872 /nfs/dbraw/zinc/77/28/72/572772872.db2.gz VLUDEBRPPYOHKW-YUMQZZPRSA-N 1 3 160.261 -0.045 10 0 ABAEHO CC[C@H](C)NC[C@@H](O)C[NH2+]C 307930960 572772874 /nfs/dbraw/zinc/77/28/74/572772874.db2.gz VLUDEBRPPYOHKW-YUMQZZPRSA-N 1 3 160.261 -0.045 10 0 ABAEHO CO[C@@H](C)C[N@H+](C)C[C@@H](O)CN 308126714 572772924 /nfs/dbraw/zinc/77/29/24/572772924.db2.gz VSCIVZXAFFFHRT-YUMQZZPRSA-N 1 3 176.260 -0.727 10 0 ABAEHO CO[C@@H](C)C[N@@H+](C)C[C@@H](O)CN 308126714 572772927 /nfs/dbraw/zinc/77/29/27/572772927.db2.gz VSCIVZXAFFFHRT-YUMQZZPRSA-N 1 3 176.260 -0.727 10 0 ABAEHO CC[C@H](C)[NH2+]C[C@H](O)CNC 307930958 572773261 /nfs/dbraw/zinc/77/32/61/572773261.db2.gz VLUDEBRPPYOHKW-JGVFFNPUSA-N 1 3 160.261 -0.045 10 0 ABAEHO CC[C@H](C)NC[C@H](O)C[NH2+]C 307930958 572773262 /nfs/dbraw/zinc/77/32/62/572773262.db2.gz VLUDEBRPPYOHKW-JGVFFNPUSA-N 1 3 160.261 -0.045 10 0 ABAEHO CC(C)CN[C@@H](C[NH3+])CC(N)=O 85623203 572773388 /nfs/dbraw/zinc/77/33/88/572773388.db2.gz GLSYSXZOXNPMLP-SSDOTTSWSA-N 1 3 173.260 -0.565 10 0 ABAEHO CC[C@@H](C)[NH2+]C[C@@H](O)CNC 307930959 572773423 /nfs/dbraw/zinc/77/34/23/572773423.db2.gz VLUDEBRPPYOHKW-SFYZADRCSA-N 1 3 160.261 -0.045 10 0 ABAEHO CC[C@@H](C)NC[C@@H](O)C[NH2+]C 307930959 572773425 /nfs/dbraw/zinc/77/34/25/572773425.db2.gz VLUDEBRPPYOHKW-SFYZADRCSA-N 1 3 160.261 -0.045 10 0 ABAEHO NC(=O)C[C@@H](C[NH3+])NC1CCCC1 85623206 572773646 /nfs/dbraw/zinc/77/36/46/572773646.db2.gz MEDQRUBWMFTABP-QMMMGPOBSA-N 1 3 185.271 -0.279 10 0 ABAEHO CCNC[C@@]12C[NH2+]C[C@H]1COC2 141546324 572773659 /nfs/dbraw/zinc/77/36/59/572773659.db2.gz FZDRBPOEGRJNJQ-IUCAKERBSA-N 1 3 170.256 -0.168 10 0 ABAEHO C[C@@H]1CCN([C@H](C[NH3+])CC(N)=O)C1 85622739 572773773 /nfs/dbraw/zinc/77/37/73/572773773.db2.gz ISJAGBHLUBSCJT-SFYZADRCSA-N 1 3 185.271 -0.469 10 0 ABAEHO CC(C)CN[C@H](C[NH3+])CC(N)=O 85623201 572773856 /nfs/dbraw/zinc/77/38/56/572773856.db2.gz GLSYSXZOXNPMLP-ZETCQYMHSA-N 1 3 173.260 -0.565 10 0 ABAEHO COCC[NH2+]CC[C@H]1CNCCO1 85621456 572774128 /nfs/dbraw/zinc/77/41/28/572774128.db2.gz RZDRBWULENFLEV-VIFPVBQESA-N 1 3 188.271 -0.399 10 0 ABAEHO C[C@H]1CCCN1[C@H](C[NH3+])CC(N)=O 85622723 572775232 /nfs/dbraw/zinc/77/52/32/572775232.db2.gz QUANKYCKPWHLLT-YUMQZZPRSA-N 1 3 185.271 -0.327 10 0 ABAEHO C[C@H]1CCN([C@H](C[NH3+])CC(N)=O)C1 85622741 572775262 /nfs/dbraw/zinc/77/52/62/572775262.db2.gz ISJAGBHLUBSCJT-YUMQZZPRSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@@H]1CCCN1[C@H](C[NH3+])CC(N)=O 85622722 572775433 /nfs/dbraw/zinc/77/54/33/572775433.db2.gz QUANKYCKPWHLLT-SFYZADRCSA-N 1 3 185.271 -0.327 10 0 ABAEHO COCC[NH2+]CC[C@@H]1CNCCO1 85621455 572775866 /nfs/dbraw/zinc/77/58/66/572775866.db2.gz RZDRBWULENFLEV-SECBINFHSA-N 1 3 188.271 -0.399 10 0 ABAEHO NC(=O)C[C@H](C[NH3+])NC1CCCC1 85623208 572776175 /nfs/dbraw/zinc/77/61/75/572776175.db2.gz MEDQRUBWMFTABP-MRVPVSSYSA-N 1 3 185.271 -0.279 10 0 ABAEHO COC[C@H](CCO)[NH2+][C@@H](C)[C@H](C)N 308117972 572776284 /nfs/dbraw/zinc/77/62/84/572776284.db2.gz AVSBIWKBHNAONY-CIUDSAMLSA-N 1 3 190.287 -0.291 10 0 ABAEHO CNC(=O)C[C@H](C[NH3+])NCC(C)C 85624171 572777370 /nfs/dbraw/zinc/77/73/70/572777370.db2.gz JAWMVFFMVRKQED-MRVPVSSYSA-N 1 3 187.287 -0.305 10 0 ABAEHO CC(C)([NH3+])CCNCCC(N)=O 308117562 572777388 /nfs/dbraw/zinc/77/73/88/572777388.db2.gz NGGUQRHRVOTWOY-UHFFFAOYSA-N 1 3 173.260 -0.421 10 0 ABAEHO COC[C@H](CCO)[NH2+][C@H](C)[C@@H](C)N 308117973 572777588 /nfs/dbraw/zinc/77/75/88/572777588.db2.gz AVSBIWKBHNAONY-HLTSFMKQSA-N 1 3 190.287 -0.291 10 0 ABAEHO CNC(=O)C[C@@H](C[NH3+])NCC(C)C 85624169 572777975 /nfs/dbraw/zinc/77/79/75/572777975.db2.gz JAWMVFFMVRKQED-QMMMGPOBSA-N 1 3 187.287 -0.305 10 0 ABAEHO CNC(=O)C[C@H](C[NH3+])NC1CCCC1 85624178 572778424 /nfs/dbraw/zinc/77/84/24/572778424.db2.gz TYJISYLCWATCLV-SECBINFHSA-N 1 3 199.298 -0.018 10 0 ABAEHO C[C@H](N)[C@H](C)[NH2+]CCOC(N)=O 308119143 572779318 /nfs/dbraw/zinc/77/93/18/572779318.db2.gz OBGYOQPQWGUENE-WDSKDSINSA-N 1 3 175.232 -0.593 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)NCCc1nnc[nH]1 308119421 572779347 /nfs/dbraw/zinc/77/93/47/572779347.db2.gz CNVLYBURMMERKT-NKWVEPMBSA-N 1 3 183.259 -0.328 10 0 ABAEHO C[C@H](N)[C@@H](C)[NH2+]CCc1nnc[nH]1 308119421 572779352 /nfs/dbraw/zinc/77/93/52/572779352.db2.gz CNVLYBURMMERKT-NKWVEPMBSA-N 1 3 183.259 -0.328 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)NCCc1nnc[nH]1 308119420 572779476 /nfs/dbraw/zinc/77/94/76/572779476.db2.gz CNVLYBURMMERKT-BQBZGAKWSA-N 1 3 183.259 -0.328 10 0 ABAEHO C[C@H](N)[C@H](C)[NH2+]CCc1nnc[nH]1 308119420 572779479 /nfs/dbraw/zinc/77/94/79/572779479.db2.gz CNVLYBURMMERKT-BQBZGAKWSA-N 1 3 183.259 -0.328 10 0 ABAEHO C[C@H](CN)C[NH2+]CC1CC(O)C1 308120448 572779989 /nfs/dbraw/zinc/77/99/89/572779989.db2.gz PERDPWOQNJRTRK-AFPNSQJFSA-N 1 3 172.272 -0.058 10 0 ABAEHO C[C@@H](N)[C@@H](C)[NH2+]CCOC(N)=O 308119141 572780037 /nfs/dbraw/zinc/78/00/37/572780037.db2.gz OBGYOQPQWGUENE-PHDIDXHHSA-N 1 3 175.232 -0.593 10 0 ABAEHO C[C@H](N)[C@@H](C)[NH2+]CCOC(N)=O 308119140 572780276 /nfs/dbraw/zinc/78/02/76/572780276.db2.gz OBGYOQPQWGUENE-NTSWFWBYSA-N 1 3 175.232 -0.593 10 0 ABAEHO CNC(=O)C[C@@H](C[NH3+])NC1CCCC1 85624175 572780404 /nfs/dbraw/zinc/78/04/04/572780404.db2.gz TYJISYLCWATCLV-VIFPVBQESA-N 1 3 199.298 -0.018 10 0 ABAEHO C[C@@H]([NH3+])[C@@H](C)NCCc1nnc[nH]1 308119422 572780410 /nfs/dbraw/zinc/78/04/10/572780410.db2.gz CNVLYBURMMERKT-RNFRBKRXSA-N 1 3 183.259 -0.328 10 0 ABAEHO C[C@@H](N)[C@@H](C)[NH2+]CCc1nnc[nH]1 308119422 572780413 /nfs/dbraw/zinc/78/04/13/572780413.db2.gz CNVLYBURMMERKT-RNFRBKRXSA-N 1 3 183.259 -0.328 10 0 ABAEHO C[C@@H](CN)C[NH2+]CC1CC(O)C1 308120449 572780587 /nfs/dbraw/zinc/78/05/87/572780587.db2.gz PERDPWOQNJRTRK-UEJVZZJDSA-N 1 3 172.272 -0.058 10 0 ABAEHO C[C@H]([NH2+]CCOC(N)=O)[C@@H](C)N 308119142 572782070 /nfs/dbraw/zinc/78/20/70/572782070.db2.gz OBGYOQPQWGUENE-RITPCOANSA-N 1 3 175.232 -0.593 10 0 ABAEHO [NH3+]CCOCCCNCCF 307932548 572783930 /nfs/dbraw/zinc/78/39/30/572783930.db2.gz WEZNXYCLQOUFQY-UHFFFAOYSA-N 1 3 164.224 -0.089 10 0 ABAEHO C[NH2+]C(C)(C)CNCCCC(N)=O 308128779 572784496 /nfs/dbraw/zinc/78/44/96/572784496.db2.gz GNSKPBXXWWCNMM-UHFFFAOYSA-N 1 3 187.287 -0.161 10 0 ABAEHO CC(C)([NH3+])CNCCCOCCO 308131250 572787700 /nfs/dbraw/zinc/78/77/00/572787700.db2.gz JDAZNKLFKYFCEV-UHFFFAOYSA-N 1 3 190.287 -0.288 10 0 ABAEHO CNC[C@@]12C[NH2+]C[C@H]1COC2 141609736 572789684 /nfs/dbraw/zinc/78/96/84/572789684.db2.gz GBMPOQWNWMMVMN-YUMQZZPRSA-N 1 3 156.229 -0.558 10 0 ABAEHO CNC[C@@]12C[NH2+]C[C@@H]1COC2 141609405 572789693 /nfs/dbraw/zinc/78/96/93/572789693.db2.gz GBMPOQWNWMMVMN-SFYZADRCSA-N 1 3 156.229 -0.558 10 0 ABAEHO CNC[C@]12C[NH2+]C[C@H]1COC2 141609908 572790787 /nfs/dbraw/zinc/79/07/87/572790787.db2.gz GBMPOQWNWMMVMN-JGVFFNPUSA-N 1 3 156.229 -0.558 10 0 ABAEHO CN(C)C[C@@H](O)COCCC[NH3+] 308131576 572791129 /nfs/dbraw/zinc/79/11/29/572791129.db2.gz XWHQMHNFXDYTSP-MRVPVSSYSA-N 1 3 176.260 -0.726 10 0 ABAEHO C[C@@H]([NH3+])[C@@H](C)NCC(C)(C)C(N)=O 308131619 572791268 /nfs/dbraw/zinc/79/12/68/572791268.db2.gz JMASXCVRNMHRQK-RNFRBKRXSA-N 1 3 187.287 -0.177 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)NCC(C)(C)C(N)=O 308131617 572791320 /nfs/dbraw/zinc/79/13/20/572791320.db2.gz JMASXCVRNMHRQK-BQBZGAKWSA-N 1 3 187.287 -0.177 10 0 ABAEHO CN(C)C[C@H](O)COCCC[NH3+] 308131578 572792069 /nfs/dbraw/zinc/79/20/69/572792069.db2.gz XWHQMHNFXDYTSP-QMMMGPOBSA-N 1 3 176.260 -0.726 10 0 ABAEHO C[N@@H+]1CC[C@H](CN2CC[C@H](N)C2=O)C1 49648827 572792967 /nfs/dbraw/zinc/79/29/67/572792967.db2.gz BIMVQLBCNSIOKP-IUCAKERBSA-N 1 3 197.282 -0.502 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)NCC(C)(C)C(N)=O 308131618 572792434 /nfs/dbraw/zinc/79/24/34/572792434.db2.gz JMASXCVRNMHRQK-NKWVEPMBSA-N 1 3 187.287 -0.177 10 0 ABAEHO C[C@H](NCC(C)(C)C(N)=O)[C@@H](C)[NH3+] 308131620 572792680 /nfs/dbraw/zinc/79/26/80/572792680.db2.gz JMASXCVRNMHRQK-RQJHMYQMSA-N 1 3 187.287 -0.177 10 0 ABAEHO C[N@H+]1CC[C@H](CN2CC[C@H](N)C2=O)C1 49648827 572792972 /nfs/dbraw/zinc/79/29/72/572792972.db2.gz BIMVQLBCNSIOKP-IUCAKERBSA-N 1 3 197.282 -0.502 10 0 ABAEHO CN1CCSC[C@@H]1C[C@@H](O)C[NH3+] 250420018 572793216 /nfs/dbraw/zinc/79/32/16/572793216.db2.gz YYHSEHJBTDHLIB-JGVFFNPUSA-N 1 3 190.312 -0.257 10 0 ABAEHO C1CC2(CC[NH2+]1)CNCO2 141658934 572795494 /nfs/dbraw/zinc/79/54/94/572795494.db2.gz POIQNNXFZFULGW-UHFFFAOYSA-N 1 3 142.202 -0.314 10 0 ABAEHO CNC[C@@]12CCO[C@H]1C[NH2+]C2 141685658 572796274 /nfs/dbraw/zinc/79/62/74/572796274.db2.gz KAQREEDUIAAWJY-JGVFFNPUSA-N 1 3 156.229 -0.416 10 0 ABAEHO C[NH2+]C[C@@]12CCO[C@H]1CNC2 141685658 572796278 /nfs/dbraw/zinc/79/62/78/572796278.db2.gz KAQREEDUIAAWJY-JGVFFNPUSA-N 1 3 156.229 -0.416 10 0 ABAEHO [NH3+]C[C@H]1CCCN(C(CO)CO)C1 238553342 572796371 /nfs/dbraw/zinc/79/63/71/572796371.db2.gz PEWQLQAGDXLINH-MRVPVSSYSA-N 1 3 188.271 -0.990 10 0 ABAEHO CN1CCN(C2COC2)[C@@H](CC[NH3+])C1 250406852 572796551 /nfs/dbraw/zinc/79/65/51/572796551.db2.gz VHKPKCSOOLYJDD-VIFPVBQESA-N 1 3 199.298 -0.650 10 0 ABAEHO CN1CCSC[C@H]1C[C@@H](O)C[NH3+] 250420014 572796602 /nfs/dbraw/zinc/79/66/02/572796602.db2.gz YYHSEHJBTDHLIB-HTQZYQBOSA-N 1 3 190.312 -0.257 10 0 ABAEHO CN1CCC[C@@H](N2CC[C@H]([NH3+])C2=O)C1 49648954 572796782 /nfs/dbraw/zinc/79/67/82/572796782.db2.gz SJVYUTGPURIKPA-BDAKNGLRSA-N 1 3 197.282 -0.360 10 0 ABAEHO CNC[C@@]12CCO[C@@H]1C[NH2+]C2 141685275 572797178 /nfs/dbraw/zinc/79/71/78/572797178.db2.gz KAQREEDUIAAWJY-HTQZYQBOSA-N 1 3 156.229 -0.416 10 0 ABAEHO C[NH2+]C[C@@]12CCO[C@@H]1CNC2 141685275 572797181 /nfs/dbraw/zinc/79/71/81/572797181.db2.gz KAQREEDUIAAWJY-HTQZYQBOSA-N 1 3 156.229 -0.416 10 0 ABAEHO CN1CCC[C@H](N2CC[C@H]([NH3+])C2=O)C1 49648953 572797304 /nfs/dbraw/zinc/79/73/04/572797304.db2.gz SJVYUTGPURIKPA-IUCAKERBSA-N 1 3 197.282 -0.360 10 0 ABAEHO C[N@@H+]1CC[C@@H](CN2CC[C@H](N)C2=O)C1 49648828 572797476 /nfs/dbraw/zinc/79/74/76/572797476.db2.gz BIMVQLBCNSIOKP-BDAKNGLRSA-N 1 3 197.282 -0.502 10 0 ABAEHO C[N@H+]1CC[C@@H](CN2CC[C@H](N)C2=O)C1 49648828 572797478 /nfs/dbraw/zinc/79/74/78/572797478.db2.gz BIMVQLBCNSIOKP-BDAKNGLRSA-N 1 3 197.282 -0.502 10 0 ABAEHO CNC(=O)CN(C)[C@H](C)CCC[NH3+] 308132615 572801631 /nfs/dbraw/zinc/80/16/31/572801631.db2.gz KXXRMRDEPHVLPC-MRVPVSSYSA-N 1 3 187.287 -0.208 10 0 ABAEHO CNC(=O)CN(C)[C@@H](C)CCC[NH3+] 308132617 572802889 /nfs/dbraw/zinc/80/28/89/572802889.db2.gz KXXRMRDEPHVLPC-QMMMGPOBSA-N 1 3 187.287 -0.208 10 0 ABAEHO C[C@@H](C[NH3+])CN[C@H]1CNC(=O)C1 307941539 572805157 /nfs/dbraw/zinc/80/51/57/572805157.db2.gz CJZVBAAMQGFSQE-NKWVEPMBSA-N 1 3 171.244 -0.941 10 0 ABAEHO C[C@H](C[NH3+])CN[C@@H]1CNC(=O)C1 307941550 572805214 /nfs/dbraw/zinc/80/52/14/572805214.db2.gz CJZVBAAMQGFSQE-RQJHMYQMSA-N 1 3 171.244 -0.941 10 0 ABAEHO C[C@@H](C[NH3+])CN[C@@H]1CNC(=O)C1 307941533 572805411 /nfs/dbraw/zinc/80/54/11/572805411.db2.gz CJZVBAAMQGFSQE-BQBZGAKWSA-N 1 3 171.244 -0.941 10 0 ABAEHO C[C@H](C[NH3+])CN[C@H]1CNC(=O)C1 307941544 572805774 /nfs/dbraw/zinc/80/57/74/572805774.db2.gz CJZVBAAMQGFSQE-RNFRBKRXSA-N 1 3 171.244 -0.941 10 0 ABAEHO C[C@H](CN1CC[C@@H](C)[C@H]1C[NH3+])C(N)=O 299913081 572807699 /nfs/dbraw/zinc/80/76/99/572807699.db2.gz QHBZJZNITNLTPF-IWSPIJDZSA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@H]1CCN(C[C@@H](C)C(N)=O)[C@H]1C[NH3+] 299913082 572808176 /nfs/dbraw/zinc/80/81/76/572808176.db2.gz QHBZJZNITNLTPF-YIZRAAEISA-N 1 3 199.298 -0.223 10 0 ABAEHO FCCNCCN1CCC[NH2+]CC1 308138410 572808188 /nfs/dbraw/zinc/80/81/88/572808188.db2.gz JRGHPWDXOFUUHD-UHFFFAOYSA-N 1 3 189.278 -0.159 10 0 ABAEHO CN(C[C@@H](O)CC[NH3+])[C@H]1CCOC1 308133841 572811134 /nfs/dbraw/zinc/81/11/34/572811134.db2.gz MHDGDAXRKCAEGJ-IUCAKERBSA-N 1 3 188.271 -0.583 10 0 ABAEHO CC[C@H](CC[NH3+])N(C)C(CO)CO 308133640 572811764 /nfs/dbraw/zinc/81/17/64/572811764.db2.gz GRYJFKWFRUXSNJ-MRVPVSSYSA-N 1 3 190.287 -0.601 10 0 ABAEHO CC[C@@H](CC[NH3+])N(C)C(CO)CO 308133641 572812452 /nfs/dbraw/zinc/81/24/52/572812452.db2.gz GRYJFKWFRUXSNJ-QMMMGPOBSA-N 1 3 190.287 -0.601 10 0 ABAEHO CN(C[C@H](O)CC[NH3+])[C@@H]1CCOC1 308133843 572812707 /nfs/dbraw/zinc/81/27/07/572812707.db2.gz MHDGDAXRKCAEGJ-RKDXNWHRSA-N 1 3 188.271 -0.583 10 0 ABAEHO CN(C[C@H](O)CC[NH3+])[C@H]1CCOC1 308133840 572812814 /nfs/dbraw/zinc/81/28/14/572812814.db2.gz MHDGDAXRKCAEGJ-DTWKUNHWSA-N 1 3 188.271 -0.583 10 0 ABAEHO CC(C)([NH3+])CNCCCC(N)=O 308134641 572814422 /nfs/dbraw/zinc/81/44/22/572814422.db2.gz ZJFXAGSIALZLAP-UHFFFAOYSA-N 1 3 173.260 -0.421 10 0 ABAEHO C[C@H](N)[C@@H](C)[NH2+]CCc1ncon1 308134328 572814617 /nfs/dbraw/zinc/81/46/17/572814617.db2.gz MRUCBHWPGHBJMV-NKWVEPMBSA-N 1 3 184.243 -0.063 10 0 ABAEHO C[C@H](N)[C@H](C)[NH2+]CCc1ncon1 308134327 572815098 /nfs/dbraw/zinc/81/50/98/572815098.db2.gz MRUCBHWPGHBJMV-BQBZGAKWSA-N 1 3 184.243 -0.063 10 0 ABAEHO COC(=O)NCCNCCC[NH3+] 308134775 572815705 /nfs/dbraw/zinc/81/57/05/572815705.db2.gz DKSUOQURXLNUCW-UHFFFAOYSA-N 1 3 175.232 -0.719 10 0 ABAEHO C[C@@H](N)[C@@H](C)[NH2+]CCc1ncon1 308134329 572816140 /nfs/dbraw/zinc/81/61/40/572816140.db2.gz MRUCBHWPGHBJMV-RNFRBKRXSA-N 1 3 184.243 -0.063 10 0 ABAEHO CC(=O)NCCNC[C@H](C)C[NH3+] 308134031 572816416 /nfs/dbraw/zinc/81/64/16/572816416.db2.gz ZBOVXEBMUPUSJR-SSDOTTSWSA-N 1 3 173.260 -0.693 10 0 ABAEHO CC(=O)NCC[NH2+]C[C@H](C)CN 308134031 572816421 /nfs/dbraw/zinc/81/64/21/572816421.db2.gz ZBOVXEBMUPUSJR-SSDOTTSWSA-N 1 3 173.260 -0.693 10 0 ABAEHO C[C@H]([NH2+]CCc1ncon1)[C@@H](C)N 308134330 572816600 /nfs/dbraw/zinc/81/66/00/572816600.db2.gz MRUCBHWPGHBJMV-RQJHMYQMSA-N 1 3 184.243 -0.063 10 0 ABAEHO CCOCCN(C)C[C@H](O)CC[NH3+] 308134735 572816707 /nfs/dbraw/zinc/81/67/07/572816707.db2.gz NHKYIFYFWYJBCA-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO CC(=O)NCCNC[C@@H](C)C[NH3+] 308134032 572816881 /nfs/dbraw/zinc/81/68/81/572816881.db2.gz ZBOVXEBMUPUSJR-ZETCQYMHSA-N 1 3 173.260 -0.693 10 0 ABAEHO CC(=O)NCC[NH2+]C[C@@H](C)CN 308134032 572816887 /nfs/dbraw/zinc/81/68/87/572816887.db2.gz ZBOVXEBMUPUSJR-ZETCQYMHSA-N 1 3 173.260 -0.693 10 0 ABAEHO CCOCCN(C)C[C@@H](O)CC[NH3+] 308134736 572816988 /nfs/dbraw/zinc/81/69/88/572816988.db2.gz NHKYIFYFWYJBCA-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO CC[N@H+](C[C@H](O)CN)[C@@H]1CCOC1 308135791 572817617 /nfs/dbraw/zinc/81/76/17/572817617.db2.gz OCLQIAQAUOLREY-RKDXNWHRSA-N 1 3 188.271 -0.583 10 0 ABAEHO CC[N@@H+](C[C@H](O)CN)[C@@H]1CCOC1 308135791 572817620 /nfs/dbraw/zinc/81/76/20/572817620.db2.gz OCLQIAQAUOLREY-RKDXNWHRSA-N 1 3 188.271 -0.583 10 0 ABAEHO C[C@H](C[NH3+])SC[C@@H](O)CN(C)C 308135350 572817663 /nfs/dbraw/zinc/81/76/63/572817663.db2.gz ZNBJWBXXVOHPRC-SFYZADRCSA-N 1 3 192.328 -0.011 10 0 ABAEHO [NH3+]CC[C@H](O)CN1CCCOCC1 308135858 572817885 /nfs/dbraw/zinc/81/78/85/572817885.db2.gz OFKQYLXQKGVFAL-VIFPVBQESA-N 1 3 188.271 -0.582 10 0 ABAEHO C[C@H](C[NH3+])SC[C@H](O)CN(C)C 308135348 572818004 /nfs/dbraw/zinc/81/80/04/572818004.db2.gz ZNBJWBXXVOHPRC-HTQZYQBOSA-N 1 3 192.328 -0.011 10 0 ABAEHO CC[N@H+](C[C@H](O)CN)[C@H]1CCOC1 308135789 572818309 /nfs/dbraw/zinc/81/83/09/572818309.db2.gz OCLQIAQAUOLREY-DTWKUNHWSA-N 1 3 188.271 -0.583 10 0 ABAEHO CC[N@@H+](C[C@H](O)CN)[C@H]1CCOC1 308135789 572818311 /nfs/dbraw/zinc/81/83/11/572818311.db2.gz OCLQIAQAUOLREY-DTWKUNHWSA-N 1 3 188.271 -0.583 10 0 ABAEHO C[C@@H](C[NH3+])SC[C@H](O)CN(C)C 308135349 572818358 /nfs/dbraw/zinc/81/83/58/572818358.db2.gz ZNBJWBXXVOHPRC-JGVFFNPUSA-N 1 3 192.328 -0.011 10 0 ABAEHO [NH3+]CC[C@@H](O)CN1CCCOCC1 308135856 572818541 /nfs/dbraw/zinc/81/85/41/572818541.db2.gz OFKQYLXQKGVFAL-SECBINFHSA-N 1 3 188.271 -0.582 10 0 ABAEHO [NH3+]C[C@@H]1CCCN(C(CO)CO)C1 238558609 572820255 /nfs/dbraw/zinc/82/02/55/572820255.db2.gz PEWQLQAGDXLINH-QMMMGPOBSA-N 1 3 188.271 -0.990 10 0 ABAEHO CN(C)c1c(N)cc([C@H](O)C[NH3+])n1C 75124495 572823531 /nfs/dbraw/zinc/82/35/31/572823531.db2.gz AAOWWOPIJVTYPK-MRVPVSSYSA-N 1 3 198.270 -0.335 10 0 ABAEHO CN(C)c1c(N)cc([C@@H](O)C[NH3+])n1C 75124497 572824499 /nfs/dbraw/zinc/82/44/99/572824499.db2.gz AAOWWOPIJVTYPK-QMMMGPOBSA-N 1 3 198.270 -0.335 10 0 ABAEHO Nc1nc(N)nc(NCCCC[NH3+])n1 198929076 572825582 /nfs/dbraw/zinc/82/55/82/572825582.db2.gz DUCOMXIFAOYSQN-UHFFFAOYSA-N 1 3 197.246 -0.813 10 0 ABAEHO [NH3+]CCCNC[C@@H]1COCO1 238568041 572829511 /nfs/dbraw/zinc/82/95/11/572829511.db2.gz NGJPCHIQQPPTAB-SSDOTTSWSA-N 1 3 160.217 -0.702 10 0 ABAEHO C[C@@H]([C@@H](O)C[NH3+])N(C)C 199067245 572829618 /nfs/dbraw/zinc/82/96/18/572829618.db2.gz LKAYNALRMGZVAN-WDSKDSINSA-N 1 3 132.207 -0.744 10 0 ABAEHO C[C@@H]([C@@H](O)CN)[NH+](C)C 199067245 572829621 /nfs/dbraw/zinc/82/96/21/572829621.db2.gz LKAYNALRMGZVAN-WDSKDSINSA-N 1 3 132.207 -0.744 10 0 ABAEHO CC(C)NC[C@@H](O)C[NH3+] 71495224 572831910 /nfs/dbraw/zinc/83/19/10/572831910.db2.gz YNIKRGJRGCMOSG-LURJTMIESA-N 1 3 132.207 -0.696 10 0 ABAEHO C[NH2+]C1CCC(N(C)CC(N)=O)CC1 85872929 572831550 /nfs/dbraw/zinc/83/15/50/572831550.db2.gz KNRDYPWZKLMRPF-UHFFFAOYSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@H]1CN(CCN(C)C)CC[NH2+]1 71496661 572832651 /nfs/dbraw/zinc/83/26/51/572832651.db2.gz AEDWJACQXVOMDP-VIFPVBQESA-N 1 3 171.288 -0.158 10 0 ABAEHO C[C@@H]1CN(CCN(C)C)CC[NH2+]1 71496658 572832757 /nfs/dbraw/zinc/83/27/57/572832757.db2.gz AEDWJACQXVOMDP-SECBINFHSA-N 1 3 171.288 -0.158 10 0 ABAEHO [NH3+]C[C@]1(O)CCCN(CCCO)C1 238582661 572833214 /nfs/dbraw/zinc/83/32/14/572833214.db2.gz UIWLIZKDXHVTKO-SECBINFHSA-N 1 3 188.271 -0.846 10 0 ABAEHO NC[C@]1(O)CCC[N@H+](CCCO)C1 238582661 572833218 /nfs/dbraw/zinc/83/32/18/572833218.db2.gz UIWLIZKDXHVTKO-SECBINFHSA-N 1 3 188.271 -0.846 10 0 ABAEHO NC[C@]1(O)CCC[N@@H+](CCCO)C1 238582661 572833222 /nfs/dbraw/zinc/83/32/22/572833222.db2.gz UIWLIZKDXHVTKO-SECBINFHSA-N 1 3 188.271 -0.846 10 0 ABAEHO CC(C)NC[C@H](O)C[NH3+] 71495223 572833731 /nfs/dbraw/zinc/83/37/31/572833731.db2.gz YNIKRGJRGCMOSG-ZCFIWIBFSA-N 1 3 132.207 -0.696 10 0 ABAEHO N[C@@H](CC(F)(F)F)C(=O)NCC[NH3+] 308143405 572835671 /nfs/dbraw/zinc/83/56/71/572835671.db2.gz MLTGAIAQYZXZQD-BYPYZUCNSA-N 1 3 199.176 -0.659 10 0 ABAEHO N[C@H](CC(F)(F)F)C(=O)NCC[NH3+] 308143406 572836759 /nfs/dbraw/zinc/83/67/59/572836759.db2.gz MLTGAIAQYZXZQD-SCSAIBSYSA-N 1 3 199.176 -0.659 10 0 ABAEHO CO[C@@]1(C)CCN(C[C@@H](O)C[NH3+])C1 308143105 572838230 /nfs/dbraw/zinc/83/82/30/572838230.db2.gz VRYCZONAPMJREA-IUCAKERBSA-N 1 3 188.271 -0.583 10 0 ABAEHO CO[C@@]1(C)CC[N@H+](C[C@@H](O)CN)C1 308143105 572838236 /nfs/dbraw/zinc/83/82/36/572838236.db2.gz VRYCZONAPMJREA-IUCAKERBSA-N 1 3 188.271 -0.583 10 0 ABAEHO CO[C@]1(C)CCN(C[C@@H](O)C[NH3+])C1 308143104 572838530 /nfs/dbraw/zinc/83/85/30/572838530.db2.gz VRYCZONAPMJREA-DTWKUNHWSA-N 1 3 188.271 -0.583 10 0 ABAEHO CO[C@]1(C)CC[N@H+](C[C@@H](O)CN)C1 308143104 572838536 /nfs/dbraw/zinc/83/85/36/572838536.db2.gz VRYCZONAPMJREA-DTWKUNHWSA-N 1 3 188.271 -0.583 10 0 ABAEHO CO[C@]1(C)CC[N@@H+](C[C@@H](O)CN)C1 308143104 572838540 /nfs/dbraw/zinc/83/85/40/572838540.db2.gz VRYCZONAPMJREA-DTWKUNHWSA-N 1 3 188.271 -0.583 10 0 ABAEHO C[C@@H]1CN(CC(=O)NCC[NH3+])C[C@H]1C 86008537 572840320 /nfs/dbraw/zinc/84/03/20/572840320.db2.gz JPWSAICJQLSWIH-RKDXNWHRSA-N 1 3 199.298 -0.351 10 0 ABAEHO COC(=O)NCC[NH2+][C@H](C)[C@@H](C)N 308148780 572840338 /nfs/dbraw/zinc/84/03/38/572840338.db2.gz NCPUASZEQNTSBK-RNFRBKRXSA-N 1 3 189.259 -0.332 10 0 ABAEHO NC[C@H](O)C[NH+]1CCC(CO)CC1 236248559 572841385 /nfs/dbraw/zinc/84/13/85/572841385.db2.gz MCUFLKQXMWCUBZ-VIFPVBQESA-N 1 3 188.271 -0.990 10 0 ABAEHO C[C@H]1CN(CC(=O)NCC[NH3+])C[C@@H]1C 86008535 572841716 /nfs/dbraw/zinc/84/17/16/572841716.db2.gz JPWSAICJQLSWIH-IUCAKERBSA-N 1 3 199.298 -0.351 10 0 ABAEHO COC(=O)NCC[NH2+][C@@H](C)[C@@H](C)N 308148781 572841970 /nfs/dbraw/zinc/84/19/70/572841970.db2.gz NCPUASZEQNTSBK-RQJHMYQMSA-N 1 3 189.259 -0.332 10 0 ABAEHO CN1CCO[C@@H](CNCCC[NH3+])C1 86005461 572842012 /nfs/dbraw/zinc/84/20/12/572842012.db2.gz REPKAEHFOZZILD-VIFPVBQESA-N 1 3 187.287 -0.745 10 0 ABAEHO C[C@@H]1CN(CC(=O)NCC[NH3+])C[C@@H]1C 86008533 572842023 /nfs/dbraw/zinc/84/20/23/572842023.db2.gz JPWSAICJQLSWIH-DTORHVGOSA-N 1 3 199.298 -0.351 10 0 ABAEHO C[C@@H]1CN(CCN(C)C)C[C@@H]1[NH3+] 235367232 572842788 /nfs/dbraw/zinc/84/27/88/572842788.db2.gz UWELCFIWEWMLFL-BDAKNGLRSA-N 1 3 171.288 -0.173 10 0 ABAEHO CN(C)C(=O)[C@@H](N)CCCC[NH3+] 118529081 572843847 /nfs/dbraw/zinc/84/38/47/572843847.db2.gz VRKYOVZDXJOPDD-ZETCQYMHSA-N 1 3 173.260 -0.469 10 0 ABAEHO CN1CCO[C@H](CNCCC[NH3+])C1 86005457 572843570 /nfs/dbraw/zinc/84/35/70/572843570.db2.gz REPKAEHFOZZILD-SECBINFHSA-N 1 3 187.287 -0.745 10 0 ABAEHO COC(=O)NCC[NH2+]CC(C)(C)N 308150442 572844230 /nfs/dbraw/zinc/84/42/30/572844230.db2.gz OAGZLYHMAFFZQW-UHFFFAOYSA-N 1 3 189.259 -0.331 10 0 ABAEHO [NH3+]CCNC(=O)CCN1CC=CCC1 75423225 572845307 /nfs/dbraw/zinc/84/53/07/572845307.db2.gz QAJVEFATZQVAGI-UHFFFAOYSA-N 1 3 197.282 -0.287 10 0 ABAEHO CC[S@](=O)CCNC[C@@H](C)C[NH3+] 307958961 572845454 /nfs/dbraw/zinc/84/54/54/572845454.db2.gz IQIMECBYOKJWKF-UFBFGSQYSA-N 1 3 192.328 -0.061 10 0 ABAEHO CC[S@@](=O)CCNC[C@@H](C)C[NH3+] 307958960 572846065 /nfs/dbraw/zinc/84/60/65/572846065.db2.gz IQIMECBYOKJWKF-QPUJVOFHSA-N 1 3 192.328 -0.061 10 0 ABAEHO C[C@H](CNC(=O)CN)C[NH+](C)C 307963500 572846719 /nfs/dbraw/zinc/84/67/19/572846719.db2.gz OOLJSEWYZYDVSJ-SSDOTTSWSA-N 1 3 173.260 -0.741 10 0 ABAEHO CC[S@@](=O)CCNC[C@H](C)C[NH3+] 307958958 572847273 /nfs/dbraw/zinc/84/72/73/572847273.db2.gz IQIMECBYOKJWKF-PRHODGIISA-N 1 3 192.328 -0.061 10 0 ABAEHO CC[S@](=O)CCNC[C@H](C)C[NH3+] 307958957 572847307 /nfs/dbraw/zinc/84/73/07/572847307.db2.gz IQIMECBYOKJWKF-PELKAZGASA-N 1 3 192.328 -0.061 10 0 ABAEHO C[C@@H](CNC(=O)CN)C[NH+](C)C 307963501 572847626 /nfs/dbraw/zinc/84/76/26/572847626.db2.gz OOLJSEWYZYDVSJ-ZETCQYMHSA-N 1 3 173.260 -0.741 10 0 ABAEHO CCOCCN(C)CC[C@@H](O)C[NH3+] 87980192 572851882 /nfs/dbraw/zinc/85/18/82/572851882.db2.gz RHDAPIRJKZSFKG-SECBINFHSA-N 1 3 190.287 -0.336 10 0 ABAEHO CCOCCN(C)CC[C@H](O)C[NH3+] 87980191 572853948 /nfs/dbraw/zinc/85/39/48/572853948.db2.gz RHDAPIRJKZSFKG-VIFPVBQESA-N 1 3 190.287 -0.336 10 0 ABAEHO C[NH2+]C[C@H](C)C(=O)N[C@H]1CCN(C)C1 86068132 572854832 /nfs/dbraw/zinc/85/48/32/572854832.db2.gz YQTVTRGYROEUAD-IUCAKERBSA-N 1 3 199.298 -0.338 10 0 ABAEHO C[NH2+]C[C@H](C)C(=O)N[C@@H]1CCN(C)C1 86068128 572855038 /nfs/dbraw/zinc/85/50/38/572855038.db2.gz YQTVTRGYROEUAD-DTWKUNHWSA-N 1 3 199.298 -0.338 10 0 ABAEHO C[NH2+]C[C@@H](C)C(=O)N[C@@H]1CCN(C)C1 86068129 572855280 /nfs/dbraw/zinc/85/52/80/572855280.db2.gz YQTVTRGYROEUAD-RKDXNWHRSA-N 1 3 199.298 -0.338 10 0 ABAEHO CN(CC(N)=O)C[C@@H]1CC[C@H]([NH3+])C1 308147274 572855773 /nfs/dbraw/zinc/85/57/73/572855773.db2.gz ZREBDWSDMCNYAT-SFYZADRCSA-N 1 3 185.271 -0.469 10 0 ABAEHO CN(CC(N)=O)C[C@H]1CC[C@H]([NH3+])C1 308147277 572858054 /nfs/dbraw/zinc/85/80/54/572858054.db2.gz ZREBDWSDMCNYAT-YUMQZZPRSA-N 1 3 185.271 -0.469 10 0 ABAEHO CN(CC(N)=O)C[C@@H]1CC[C@@H]([NH3+])C1 308147268 572858428 /nfs/dbraw/zinc/85/84/28/572858428.db2.gz ZREBDWSDMCNYAT-HTQZYQBOSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@@H](C[NH3+])CC(=O)N1CCCNCC1 87983477 572860901 /nfs/dbraw/zinc/86/09/01/572860901.db2.gz NDFMNIFQDGAXCK-SECBINFHSA-N 1 3 199.298 -0.207 10 0 ABAEHO C[C@H](C[NH3+])CC(=O)N1CCCNCC1 87983476 572861414 /nfs/dbraw/zinc/86/14/14/572861414.db2.gz NDFMNIFQDGAXCK-VIFPVBQESA-N 1 3 199.298 -0.207 10 0 ABAEHO CN(C)CCNC(=O)[C@H]1C=C[C@@H]([NH3+])C1 86089191 572862531 /nfs/dbraw/zinc/86/25/31/572862531.db2.gz YZCUPIZDZUNAFR-DTWKUNHWSA-N 1 3 197.282 -0.432 10 0 ABAEHO CN(C)CCNC(=O)[C@H]1C=C[C@H]([NH3+])C1 86089194 572862928 /nfs/dbraw/zinc/86/29/28/572862928.db2.gz YZCUPIZDZUNAFR-IUCAKERBSA-N 1 3 197.282 -0.432 10 0 ABAEHO CN(C)CCNC(=O)[C@@H]1C=C[C@H]([NH3+])C1 86089196 572863041 /nfs/dbraw/zinc/86/30/41/572863041.db2.gz YZCUPIZDZUNAFR-BDAKNGLRSA-N 1 3 197.282 -0.432 10 0 ABAEHO CN(C)CCNC(=O)[C@@H]1C=C[C@@H]([NH3+])C1 86089192 572863083 /nfs/dbraw/zinc/86/30/83/572863083.db2.gz YZCUPIZDZUNAFR-RKDXNWHRSA-N 1 3 197.282 -0.432 10 0 ABAEHO NCC(CN)(C[NH3+])c1ccccc1 238610004 572863696 /nfs/dbraw/zinc/86/36/96/572863696.db2.gz BESQSKSUVZZVPY-UHFFFAOYSA-N 1 3 179.267 -0.200 10 0 ABAEHO OCC[NH2+]C[C@@H]1CN2CCC1CC2 75576741 572871711 /nfs/dbraw/zinc/87/17/11/572871711.db2.gz ITRRUTQPITYMCE-SNVBAGLBSA-N 1 3 184.283 -0.090 10 0 ABAEHO OCC[NH2+]C[C@H]1CN2CCC1CC2 75576742 572872016 /nfs/dbraw/zinc/87/20/16/572872016.db2.gz ITRRUTQPITYMCE-JTQLQIEISA-N 1 3 184.283 -0.090 10 0 ABAEHO CN(C)C[C@@H](O)COC1CC([NH3+])C1 308161373 572873697 /nfs/dbraw/zinc/87/36/97/572873697.db2.gz AMGTYVACBMPDQS-QJAFJHJLSA-N 1 3 188.271 -0.585 10 0 ABAEHO C[NH2+][C@H]1CC(=O)N(CCN(C)C)C1 77272535 572875004 /nfs/dbraw/zinc/87/50/04/572875004.db2.gz CKTLHSFHXBJYKJ-QMMMGPOBSA-N 1 3 185.271 -0.632 10 0 ABAEHO C[NH2+][C@@H]1CC(=O)N(CCN(C)C)C1 77272530 572875129 /nfs/dbraw/zinc/87/51/29/572875129.db2.gz CKTLHSFHXBJYKJ-MRVPVSSYSA-N 1 3 185.271 -0.632 10 0 ABAEHO CN(C)C[C@H](O)COC1CC([NH3+])C1 308161372 572875899 /nfs/dbraw/zinc/87/58/99/572875899.db2.gz AMGTYVACBMPDQS-MGURRDGZSA-N 1 3 188.271 -0.585 10 0 ABAEHO C[C@H](O)CN(CCO)C[C@H](C)C[NH3+] 308157179 572877989 /nfs/dbraw/zinc/87/79/89/572877989.db2.gz UUKXGEFKINNLHP-BDAKNGLRSA-N 1 3 190.287 -0.744 10 0 ABAEHO C[NH2+]CC(=O)N(C)C[C@H]1CCCN1C 86188621 572878815 /nfs/dbraw/zinc/87/88/15/572878815.db2.gz QNAXWEFOAFXWDL-SECBINFHSA-N 1 3 199.298 -0.242 10 0 ABAEHO C[NH2+]CC(=O)N(C)C[C@@H]1CCCN1C 86188619 572879478 /nfs/dbraw/zinc/87/94/78/572879478.db2.gz QNAXWEFOAFXWDL-VIFPVBQESA-N 1 3 199.298 -0.242 10 0 ABAEHO CN(C[C@@H]1CCCN1C)C(=O)CC[NH3+] 86188166 572879799 /nfs/dbraw/zinc/87/97/99/572879799.db2.gz HVWOJUITIJJEAF-VIFPVBQESA-N 1 3 199.298 -0.112 10 0 ABAEHO CN(C[C@H]1CCCN1C)C(=O)CC[NH3+] 86188164 572880109 /nfs/dbraw/zinc/88/01/09/572880109.db2.gz HVWOJUITIJJEAF-SECBINFHSA-N 1 3 199.298 -0.112 10 0 ABAEHO CN(C(CO)CO)[C@@H]1CC[C@@H]([NH3+])C1 308165097 572882740 /nfs/dbraw/zinc/88/27/40/572882740.db2.gz YWWRSVSABMYYRK-HTQZYQBOSA-N 1 3 188.271 -0.849 10 0 ABAEHO CN(C(CO)CO)[C@H]1CC[C@@H]([NH3+])C1 308165099 572883002 /nfs/dbraw/zinc/88/30/02/572883002.db2.gz YWWRSVSABMYYRK-SFYZADRCSA-N 1 3 188.271 -0.849 10 0 ABAEHO CN(C(CO)CO)[C@@H]1CC[C@H]([NH3+])C1 308165098 572883081 /nfs/dbraw/zinc/88/30/81/572883081.db2.gz YWWRSVSABMYYRK-JGVFFNPUSA-N 1 3 188.271 -0.849 10 0 ABAEHO CN(C(CO)CO)[C@H]1CC[C@H]([NH3+])C1 308165100 572884009 /nfs/dbraw/zinc/88/40/09/572884009.db2.gz YWWRSVSABMYYRK-YUMQZZPRSA-N 1 3 188.271 -0.849 10 0 ABAEHO C[C@H](CN(C)C)OC(=O)CC[NH3+] 307968213 572884754 /nfs/dbraw/zinc/88/47/54/572884754.db2.gz UQGOVOYYYUNXGS-SSDOTTSWSA-N 1 3 174.244 -0.172 10 0 ABAEHO C[C@@H](CN(C)C)OC(=O)CC[NH3+] 307968214 572886279 /nfs/dbraw/zinc/88/62/79/572886279.db2.gz UQGOVOYYYUNXGS-ZETCQYMHSA-N 1 3 174.244 -0.172 10 0 ABAEHO C[C@@H](C[NH3+])CC(=O)N[C@@H]1CCN(C)C1 87985562 572890639 /nfs/dbraw/zinc/89/06/39/572890639.db2.gz VVFZUMNAIPQUIA-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@@H](C[NH3+])CC(=O)N[C@H]1CCN(C)C1 87985566 572890804 /nfs/dbraw/zinc/89/08/04/572890804.db2.gz VVFZUMNAIPQUIA-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@H](C[NH3+])CC(=O)N[C@@H]1CCN(C)C1 87985560 572890922 /nfs/dbraw/zinc/89/09/22/572890922.db2.gz VVFZUMNAIPQUIA-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@H](C[NH3+])CC(=O)N[C@H]1CCN(C)C1 87985564 572891557 /nfs/dbraw/zinc/89/15/57/572891557.db2.gz VVFZUMNAIPQUIA-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN1CC[C@H](OC(=O)CC[NH3+])C1 307972669 572892745 /nfs/dbraw/zinc/89/27/45/572892745.db2.gz ZKWBKIHIDMTPKU-ZETCQYMHSA-N 1 3 172.228 -0.418 10 0 ABAEHO CN1CC[C@@H](OC(=O)CC[NH3+])C1 307972668 572892838 /nfs/dbraw/zinc/89/28/38/572892838.db2.gz ZKWBKIHIDMTPKU-SSDOTTSWSA-N 1 3 172.228 -0.418 10 0 ABAEHO CCNC(=O)CC[NH2+]CC(C)(C)N 308175649 572898297 /nfs/dbraw/zinc/89/82/97/572898297.db2.gz AQNWOLKEWIKBHJ-UHFFFAOYSA-N 1 3 187.287 -0.161 10 0 ABAEHO [NH3+]CCNc1ncc2c(n1)CCNC2 236271222 572899644 /nfs/dbraw/zinc/89/96/44/572899644.db2.gz UGLKLJMTDGFEEM-UHFFFAOYSA-N 1 3 193.254 -0.507 10 0 ABAEHO N[C@@H](CC1CC1)C(=O)NCCC[NH3+] 308177771 572901729 /nfs/dbraw/zinc/90/17/29/572901729.db2.gz GBKRGEHOVRZPHQ-QMMMGPOBSA-N 1 3 185.271 -0.421 10 0 ABAEHO N[C@H](CC1CC1)C(=O)NCCC[NH3+] 308177768 572903019 /nfs/dbraw/zinc/90/30/19/572903019.db2.gz GBKRGEHOVRZPHQ-MRVPVSSYSA-N 1 3 185.271 -0.421 10 0 ABAEHO Cn1c(CC[NH3+])nnc1[C@H]1CCCN1 75845554 572905847 /nfs/dbraw/zinc/90/58/47/572905847.db2.gz KLGMPJHLIYOVLS-SSDOTTSWSA-N 1 3 195.270 -0.259 10 0 ABAEHO C[C@H](C[NH3+])N(C)C[C@H](O)CN(C)C 308181329 572906031 /nfs/dbraw/zinc/90/60/31/572906031.db2.gz CWUKJDHPWNYUHH-RKDXNWHRSA-N 1 3 189.303 -0.812 10 0 ABAEHO Cn1c(CC[NH3+])nnc1[C@@H]1CCCN1 75845553 572906069 /nfs/dbraw/zinc/90/60/69/572906069.db2.gz KLGMPJHLIYOVLS-ZETCQYMHSA-N 1 3 195.270 -0.259 10 0 ABAEHO CC(C)([NH3+])CCNCCCC(N)=O 308181045 572906776 /nfs/dbraw/zinc/90/67/76/572906776.db2.gz CMGIYWYKRAVKGQ-UHFFFAOYSA-N 1 3 187.287 -0.031 10 0 ABAEHO CC(C)(N)CC[NH2+]CCCC(N)=O 308181045 572906777 /nfs/dbraw/zinc/90/67/77/572906777.db2.gz CMGIYWYKRAVKGQ-UHFFFAOYSA-N 1 3 187.287 -0.031 10 0 ABAEHO C[C@@H](C[NH3+])N(C)C[C@@H](O)CN(C)C 308181328 572907502 /nfs/dbraw/zinc/90/75/02/572907502.db2.gz CWUKJDHPWNYUHH-IUCAKERBSA-N 1 3 189.303 -0.812 10 0 ABAEHO C[C@@H](CC(=O)N(C)C)NCCC[NH3+] 308185694 572910771 /nfs/dbraw/zinc/91/07/71/572910771.db2.gz FRYRFPFBWOZPBB-QMMMGPOBSA-N 1 3 187.287 -0.208 10 0 ABAEHO C[C@@H](CC(=O)N(C)C)[NH2+]CCCN 308185694 572910773 /nfs/dbraw/zinc/91/07/73/572910773.db2.gz FRYRFPFBWOZPBB-QMMMGPOBSA-N 1 3 187.287 -0.208 10 0 ABAEHO CN(C)CCCN(C)C1=[NH+]CCN1 308184626 572909247 /nfs/dbraw/zinc/90/92/47/572909247.db2.gz DYLXQAGKVOFMEY-UHFFFAOYSA-N 1 3 184.287 -0.171 10 0 ABAEHO C[C@H](CC(=O)N(C)C)NCCC[NH3+] 308185693 572910811 /nfs/dbraw/zinc/91/08/11/572910811.db2.gz FRYRFPFBWOZPBB-MRVPVSSYSA-N 1 3 187.287 -0.208 10 0 ABAEHO C[C@H](CC(=O)N(C)C)[NH2+]CCCN 308185693 572910814 /nfs/dbraw/zinc/91/08/14/572910814.db2.gz FRYRFPFBWOZPBB-MRVPVSSYSA-N 1 3 187.287 -0.208 10 0 ABAEHO CN(CCO)C[C@@H]1COCC[C@H]1[NH3+] 299968197 572910001 /nfs/dbraw/zinc/91/00/01/572910001.db2.gz MATUZODLSCKQGN-RKDXNWHRSA-N 1 3 188.271 -0.726 10 0 ABAEHO CN(CCO)C[C@H]1COCC[C@H]1[NH3+] 299968196 572911207 /nfs/dbraw/zinc/91/12/07/572911207.db2.gz MATUZODLSCKQGN-DTWKUNHWSA-N 1 3 188.271 -0.726 10 0 ABAEHO CN[C@@H](C)c1cnnn1CCC[NH3+] 308182798 572911906 /nfs/dbraw/zinc/91/19/06/572911906.db2.gz DDLJLTGYGLOMFA-ZETCQYMHSA-N 1 3 183.259 -0.093 10 0 ABAEHO CCN(C)CCNC(=O)/C=C/C[NH3+] 308182835 572913047 /nfs/dbraw/zinc/91/30/47/572913047.db2.gz DEQDBXBCXPZGLR-SNAWJCMRSA-N 1 3 185.271 -0.431 10 0 ABAEHO [NH3+]C1CCN(CCNCCF)CC1 308187605 572913152 /nfs/dbraw/zinc/91/31/52/572913152.db2.gz KZRKIENJORNXEX-UHFFFAOYSA-N 1 3 189.278 -0.031 10 0 ABAEHO [NH3+]CCCNC[C@H]1CCOCO1 88007241 572919773 /nfs/dbraw/zinc/91/97/73/572919773.db2.gz DSWWDVBFCJYESH-MRVPVSSYSA-N 1 3 174.244 -0.312 10 0 ABAEHO NCCC[NH2+]C[C@H]1CCOCO1 88007241 572919774 /nfs/dbraw/zinc/91/97/74/572919774.db2.gz DSWWDVBFCJYESH-MRVPVSSYSA-N 1 3 174.244 -0.312 10 0 ABAEHO [NH3+]CCCNC[C@@H]1CCOCO1 88007239 572919968 /nfs/dbraw/zinc/91/99/68/572919968.db2.gz DSWWDVBFCJYESH-QMMMGPOBSA-N 1 3 174.244 -0.312 10 0 ABAEHO NCCC[NH2+]C[C@@H]1CCOCO1 88007239 572919971 /nfs/dbraw/zinc/91/99/71/572919971.db2.gz DSWWDVBFCJYESH-QMMMGPOBSA-N 1 3 174.244 -0.312 10 0 ABAEHO CC[NH2+][C@@H](C)CNC(=O)[C@@H](C)N 308190873 572922150 /nfs/dbraw/zinc/92/21/50/572922150.db2.gz NSBJDXMEAXZQPA-NKWVEPMBSA-N 1 3 173.260 -0.552 10 0 ABAEHO CC(=O)NCCN(C)CCCC[NH3+] 308192758 572922579 /nfs/dbraw/zinc/92/25/79/572922579.db2.gz OUEGMWZBHIVYRM-UHFFFAOYSA-N 1 3 187.287 -0.207 10 0 ABAEHO CN(C)C[C@@H](O)COC(C)(C)C[NH3+] 308193369 572923051 /nfs/dbraw/zinc/92/30/51/572923051.db2.gz KYVBZGIXMYSQTF-MRVPVSSYSA-N 1 3 190.287 -0.337 10 0 ABAEHO C[C@@]1(O)CCN(CCC(N)=[NH2+])C1 235416005 572924186 /nfs/dbraw/zinc/92/41/86/572924186.db2.gz YCIUEAFQRSLDAK-MRVPVSSYSA-N 1 3 171.244 -0.231 10 0 ABAEHO NCc1cc(N)cc(C[NH3+])n1 141285760 572927116 /nfs/dbraw/zinc/92/71/16/572927116.db2.gz KJPAGKUTWJZDPG-UHFFFAOYSA-N 1 3 152.201 -0.419 10 0 ABAEHO COCCOCC[NH2+]CC(C)(C)N 308198817 572927606 /nfs/dbraw/zinc/92/76/06/572927606.db2.gz OPZIXIGGLQMCEP-UHFFFAOYSA-N 1 3 190.287 -0.024 10 0 ABAEHO CC[C@@H](N)C(=O)N(C)C1C[NH2+]C1 308202069 572929249 /nfs/dbraw/zinc/92/92/49/572929249.db2.gz ZEXRPXJEJUOMIX-SSDOTTSWSA-N 1 3 171.244 -0.846 10 0 ABAEHO CC[C@H](N)C(=O)N(C)C1C[NH2+]C1 308202070 572929293 /nfs/dbraw/zinc/92/92/93/572929293.db2.gz ZEXRPXJEJUOMIX-ZETCQYMHSA-N 1 3 171.244 -0.846 10 0 ABAEHO [NH3+][C@H]1CC[C@@H](NCCc2nnc[nH]2)C1 86400921 572930211 /nfs/dbraw/zinc/93/02/11/572930211.db2.gz HMXFXUYRJQYTIC-JGVFFNPUSA-N 1 3 195.270 -0.183 10 0 ABAEHO C[C@](O)(CO)CN[C@@H]1CC[C@H]([NH3+])C1 86401329 572930265 /nfs/dbraw/zinc/93/02/65/572930265.db2.gz DKOJFXRRAICQIG-DJLDLDEBSA-N 1 3 188.271 -0.801 10 0 ABAEHO CC(=O)NCCN[C@H]1CC[C@@H]([NH3+])C1 86397963 572930711 /nfs/dbraw/zinc/93/07/11/572930711.db2.gz XQRXRASRKRZHSO-BDAKNGLRSA-N 1 3 185.271 -0.408 10 0 ABAEHO CC(=O)NCCN[C@H]1CCC[C@H]([NH3+])C1 86402419 572930738 /nfs/dbraw/zinc/93/07/38/572930738.db2.gz PZSUYMRDAOCMAG-UWVGGRQHSA-N 1 3 199.298 -0.018 10 0 ABAEHO CNC(=O)CCN[C@H]1CC[C@H]([NH3+])C1 86400091 572930846 /nfs/dbraw/zinc/93/08/46/572930846.db2.gz YCKDHYHQFBKXTO-YUMQZZPRSA-N 1 3 185.271 -0.408 10 0 ABAEHO [NH3+][C@H]1CC[C@@H](NCCOCCO)C1 86398054 572931104 /nfs/dbraw/zinc/93/11/04/572931104.db2.gz RDKCZFLPMXPYCJ-DTWKUNHWSA-N 1 3 188.271 -0.535 10 0 ABAEHO [NH3+][C@H]1CC[C@H](NCCc2nnc[nH]2)C1 86400923 572931128 /nfs/dbraw/zinc/93/11/28/572931128.db2.gz HMXFXUYRJQYTIC-YUMQZZPRSA-N 1 3 195.270 -0.183 10 0 ABAEHO CNC(=O)CCN[C@H]1CC[C@@H]([NH3+])C1 86400094 572931171 /nfs/dbraw/zinc/93/11/71/572931171.db2.gz YCKDHYHQFBKXTO-SFYZADRCSA-N 1 3 185.271 -0.408 10 0 ABAEHO CNC(=O)CCN[C@@H]1CC[C@@H]([NH3+])C1 86400093 572931255 /nfs/dbraw/zinc/93/12/55/572931255.db2.gz YCKDHYHQFBKXTO-HTQZYQBOSA-N 1 3 185.271 -0.408 10 0 ABAEHO CC(=O)NCCN[C@@H]1CC[C@@H]([NH3+])C1 86397961 572931332 /nfs/dbraw/zinc/93/13/32/572931332.db2.gz XQRXRASRKRZHSO-RKDXNWHRSA-N 1 3 185.271 -0.408 10 0 ABAEHO NC(=O)CCN[C@H]1CC[C@@H]([NH3+])C1 86398482 572931346 /nfs/dbraw/zinc/93/13/46/572931346.db2.gz SSSAMRHPEHEGLF-RQJHMYQMSA-N 1 3 171.244 -0.669 10 0 ABAEHO CN(C)C(=O)CCN[C@H]1CC[C@H]([NH3+])C1 86399300 572931522 /nfs/dbraw/zinc/93/15/22/572931522.db2.gz PLVOUZZCLWZCKF-IUCAKERBSA-N 1 3 199.298 -0.066 10 0 ABAEHO CN1CC[C@H](NC(=O)/C=C\C[NH3+])C1 308203694 572931592 /nfs/dbraw/zinc/93/15/92/572931592.db2.gz RMTHPSABUDDOTM-KZUAUGPASA-N 1 3 183.255 -0.678 10 0 ABAEHO CN(C)C(=O)CCN[C@@H]1CC[C@H]([NH3+])C1 86399298 572931630 /nfs/dbraw/zinc/93/16/30/572931630.db2.gz PLVOUZZCLWZCKF-DTWKUNHWSA-N 1 3 199.298 -0.066 10 0 ABAEHO [NH3+][C@H]1CC[C@H](NCCOCCO)C1 86398053 572931638 /nfs/dbraw/zinc/93/16/38/572931638.db2.gz RDKCZFLPMXPYCJ-IUCAKERBSA-N 1 3 188.271 -0.535 10 0 ABAEHO COC[C@H](O)CN[C@H]1CC[C@H]([NH3+])C1 86400811 572931766 /nfs/dbraw/zinc/93/17/66/572931766.db2.gz SDESVBIJDSEQAH-XHNCKOQMSA-N 1 3 188.271 -0.537 10 0 ABAEHO NC(=O)CCC[NH2+][C@@H]1CC[C@H](N)C1 86399197 572931823 /nfs/dbraw/zinc/93/18/23/572931823.db2.gz OZXCDAFMFRHZEC-JGVFFNPUSA-N 1 3 185.271 -0.279 10 0 ABAEHO NC(=O)CCC[NH2+][C@H]1CC[C@H](N)C1 86399195 572931999 /nfs/dbraw/zinc/93/19/99/572931999.db2.gz OZXCDAFMFRHZEC-YUMQZZPRSA-N 1 3 185.271 -0.279 10 0 ABAEHO [NH3+][C@@H]1CC[C@H](NCCOCCO)C1 86398048 572932031 /nfs/dbraw/zinc/93/20/31/572932031.db2.gz RDKCZFLPMXPYCJ-BDAKNGLRSA-N 1 3 188.271 -0.535 10 0 ABAEHO COC[C@H](O)CN[C@@H]1CC[C@H]([NH3+])C1 86400808 572932096 /nfs/dbraw/zinc/93/20/96/572932096.db2.gz SDESVBIJDSEQAH-DJLDLDEBSA-N 1 3 188.271 -0.537 10 0 ABAEHO CC(=O)NCCN[C@H]1CC[C@H]([NH3+])C1 86397959 572932116 /nfs/dbraw/zinc/93/21/16/572932116.db2.gz XQRXRASRKRZHSO-IUCAKERBSA-N 1 3 185.271 -0.408 10 0 ABAEHO NC(=O)CCN[C@@H]1CC[C@H]([NH3+])C1 86398489 572932160 /nfs/dbraw/zinc/93/21/60/572932160.db2.gz SSSAMRHPEHEGLF-NKWVEPMBSA-N 1 3 171.244 -0.669 10 0 ABAEHO [NH3+][C@@H]1CC[C@H](NCCc2nnc[nH]2)C1 86400926 572932215 /nfs/dbraw/zinc/93/22/15/572932215.db2.gz HMXFXUYRJQYTIC-SFYZADRCSA-N 1 3 195.270 -0.183 10 0 ABAEHO NC(=O)CCC[NH2+][C@@H]1CC[C@@H](N)C1 86399193 572932221 /nfs/dbraw/zinc/93/22/21/572932221.db2.gz OZXCDAFMFRHZEC-HTQZYQBOSA-N 1 3 185.271 -0.279 10 0 ABAEHO CC(=O)NCCN[C@@H]1CC[C@H]([NH3+])C1 86397958 572932530 /nfs/dbraw/zinc/93/25/30/572932530.db2.gz XQRXRASRKRZHSO-DTWKUNHWSA-N 1 3 185.271 -0.408 10 0 ABAEHO NC(=O)CCN[C@H]1CC[C@H]([NH3+])C1 86398486 572932605 /nfs/dbraw/zinc/93/26/05/572932605.db2.gz SSSAMRHPEHEGLF-BQBZGAKWSA-N 1 3 171.244 -0.669 10 0 ABAEHO [NH3+][C@@H]1CC[C@@H](NCCc2nnc[nH]2)C1 86400924 572932768 /nfs/dbraw/zinc/93/27/68/572932768.db2.gz HMXFXUYRJQYTIC-HTQZYQBOSA-N 1 3 195.270 -0.183 10 0 ABAEHO CN(C)C(=O)CCN[C@H]1CC[C@@H]([NH3+])C1 86399303 572932893 /nfs/dbraw/zinc/93/28/93/572932893.db2.gz PLVOUZZCLWZCKF-BDAKNGLRSA-N 1 3 199.298 -0.066 10 0 ABAEHO COC[C@H](O)CNCCC(C)(C)[NH3+] 308204253 572932958 /nfs/dbraw/zinc/93/29/58/572932958.db2.gz GQSVLFZKMMKVOO-MRVPVSSYSA-N 1 3 190.287 -0.289 10 0 ABAEHO CC(=O)NCCN[C@@H]1CCC[C@@H]([NH3+])C1 86402422 572932964 /nfs/dbraw/zinc/93/29/64/572932964.db2.gz PZSUYMRDAOCMAG-NXEZZACHSA-N 1 3 199.298 -0.018 10 0 ABAEHO COC[C@@H](O)CNCCC(C)(C)[NH3+] 308204254 572933185 /nfs/dbraw/zinc/93/31/85/572933185.db2.gz GQSVLFZKMMKVOO-QMMMGPOBSA-N 1 3 190.287 -0.289 10 0 ABAEHO NC(=O)CCN[C@H]1CCC[C@@H]([NH3+])C1 86402845 572933725 /nfs/dbraw/zinc/93/37/25/572933725.db2.gz JRLXNKPIWKFGOS-SFYZADRCSA-N 1 3 185.271 -0.279 10 0 ABAEHO NC(=O)CC[NH2+][C@H]1CCC[C@@H](N)C1 86402845 572933729 /nfs/dbraw/zinc/93/37/29/572933729.db2.gz JRLXNKPIWKFGOS-SFYZADRCSA-N 1 3 185.271 -0.279 10 0 ABAEHO [NH3+][C@@H]1CCC[C@H](NC[C@H](O)CO)C1 86404805 572933767 /nfs/dbraw/zinc/93/37/67/572933767.db2.gz JMCMJXHOFNWQTI-VGMNWLOBSA-N 1 3 188.271 -0.801 10 0 ABAEHO CNC(=O)CC[NH2+][C@@H]1CCC[C@@H](N)C1 86403820 572934429 /nfs/dbraw/zinc/93/44/29/572934429.db2.gz UKDKYXDDAYYULI-RKDXNWHRSA-N 1 3 199.298 -0.018 10 0 ABAEHO CNC(=O)CCN[C@H]1CCC[C@@H]([NH3+])C1 86403822 572934179 /nfs/dbraw/zinc/93/41/79/572934179.db2.gz UKDKYXDDAYYULI-BDAKNGLRSA-N 1 3 199.298 -0.018 10 0 ABAEHO CNC(=O)CC[NH2+][C@H]1CCC[C@@H](N)C1 86403822 572934183 /nfs/dbraw/zinc/93/41/83/572934183.db2.gz UKDKYXDDAYYULI-BDAKNGLRSA-N 1 3 199.298 -0.018 10 0 ABAEHO CNC(=O)CCN[C@@H]1CCC[C@@H]([NH3+])C1 86403820 572934425 /nfs/dbraw/zinc/93/44/25/572934425.db2.gz UKDKYXDDAYYULI-RKDXNWHRSA-N 1 3 199.298 -0.018 10 0 ABAEHO NC(=O)CCN[C@@H]1CCC[C@H]([NH3+])C1 86402838 572934573 /nfs/dbraw/zinc/93/45/73/572934573.db2.gz JRLXNKPIWKFGOS-JGVFFNPUSA-N 1 3 185.271 -0.279 10 0 ABAEHO NC(=O)CC[NH2+][C@@H]1CCC[C@H](N)C1 86402838 572934575 /nfs/dbraw/zinc/93/45/75/572934575.db2.gz JRLXNKPIWKFGOS-JGVFFNPUSA-N 1 3 185.271 -0.279 10 0 ABAEHO [NH3+][C@H]1CCC[C@H](NC(CO)CO)C1 86404659 572934623 /nfs/dbraw/zinc/93/46/23/572934623.db2.gz NJZJLYFBXJMIOP-YUMQZZPRSA-N 1 3 188.271 -0.801 10 0 ABAEHO [NH3+][C@@H]1CCC[C@@H](NC(CO)CO)C1 86404657 572934650 /nfs/dbraw/zinc/93/46/50/572934650.db2.gz NJZJLYFBXJMIOP-HTQZYQBOSA-N 1 3 188.271 -0.801 10 0 ABAEHO NC(=O)CCN[C@H]1CCC[C@H]([NH3+])C1 86402842 572934768 /nfs/dbraw/zinc/93/47/68/572934768.db2.gz JRLXNKPIWKFGOS-YUMQZZPRSA-N 1 3 185.271 -0.279 10 0 ABAEHO NC(=O)CC[NH2+][C@H]1CCC[C@H](N)C1 86402842 572934770 /nfs/dbraw/zinc/93/47/70/572934770.db2.gz JRLXNKPIWKFGOS-YUMQZZPRSA-N 1 3 185.271 -0.279 10 0 ABAEHO CNC(=O)CCN[C@H]1CCC[C@H]([NH3+])C1 86403819 572934819 /nfs/dbraw/zinc/93/48/19/572934819.db2.gz UKDKYXDDAYYULI-IUCAKERBSA-N 1 3 199.298 -0.018 10 0 ABAEHO CNC(=O)CC[NH2+][C@H]1CCC[C@H](N)C1 86403819 572934821 /nfs/dbraw/zinc/93/48/21/572934821.db2.gz UKDKYXDDAYYULI-IUCAKERBSA-N 1 3 199.298 -0.018 10 0 ABAEHO NC(=O)CCN[C@@H]1CCC[C@@H]([NH3+])C1 86402840 572935278 /nfs/dbraw/zinc/93/52/78/572935278.db2.gz JRLXNKPIWKFGOS-HTQZYQBOSA-N 1 3 185.271 -0.279 10 0 ABAEHO NC(=O)CC[NH2+][C@@H]1CCC[C@@H](N)C1 86402840 572935280 /nfs/dbraw/zinc/93/52/80/572935280.db2.gz JRLXNKPIWKFGOS-HTQZYQBOSA-N 1 3 185.271 -0.279 10 0 ABAEHO CNC(=O)CCN[C@@H]1CCC[C@H]([NH3+])C1 86403817 572935433 /nfs/dbraw/zinc/93/54/33/572935433.db2.gz UKDKYXDDAYYULI-DTWKUNHWSA-N 1 3 199.298 -0.018 10 0 ABAEHO CNC(=O)CC[NH2+][C@@H]1CCC[C@H](N)C1 86403817 572935436 /nfs/dbraw/zinc/93/54/36/572935436.db2.gz UKDKYXDDAYYULI-DTWKUNHWSA-N 1 3 199.298 -0.018 10 0 ABAEHO [NH3+][C@@H]1CCC[C@@H](NC[C@H](O)CO)C1 86404801 572935517 /nfs/dbraw/zinc/93/55/17/572935517.db2.gz JMCMJXHOFNWQTI-HLTSFMKQSA-N 1 3 188.271 -0.801 10 0 ABAEHO CCN(CC(N)=O)[C@@H](C)CCC[NH3+] 308206883 572936798 /nfs/dbraw/zinc/93/67/98/572936798.db2.gz UDPJBGQNWGECEZ-QMMMGPOBSA-N 1 3 187.287 -0.079 10 0 ABAEHO [NH3+][C@H]1CC[C@H](N(CCO)CCO)C1 86431684 572936867 /nfs/dbraw/zinc/93/68/67/572936867.db2.gz QSCWBUBEDNEJFP-IUCAKERBSA-N 1 3 188.271 -0.847 10 0 ABAEHO CC(C)[C@](C)(NCCC[NH3+])C(N)=O 308195267 572938173 /nfs/dbraw/zinc/93/81/73/572938173.db2.gz QPKXWVAOKBTTFG-VIFPVBQESA-N 1 3 187.287 -0.175 10 0 ABAEHO [NH3+][C@@H]1CC[C@H](N(CCO)CCO)C1 86431680 572938327 /nfs/dbraw/zinc/93/83/27/572938327.db2.gz QSCWBUBEDNEJFP-BDAKNGLRSA-N 1 3 188.271 -0.847 10 0 ABAEHO CC(C)[C@@](C)(NCCC[NH3+])C(N)=O 308195266 572939108 /nfs/dbraw/zinc/93/91/08/572939108.db2.gz QPKXWVAOKBTTFG-SECBINFHSA-N 1 3 187.287 -0.175 10 0 ABAEHO CCC[C@@H](C(N)=[NH2+])N1CCNCC1 86456414 572940760 /nfs/dbraw/zinc/94/07/60/572940760.db2.gz NFZAEFPEMZIPSB-QMMMGPOBSA-N 1 3 184.287 -0.004 10 0 ABAEHO CCC[C@H](C(N)=[NH2+])N1CCNCC1 86456415 572941137 /nfs/dbraw/zinc/94/11/37/572941137.db2.gz NFZAEFPEMZIPSB-MRVPVSSYSA-N 1 3 184.287 -0.004 10 0 ABAEHO CO[C@H](C)C[N@H+](C)C[C@@H](CN)OC 308210986 572943603 /nfs/dbraw/zinc/94/36/03/572943603.db2.gz LAJNYFSDAVEEPA-RKDXNWHRSA-N 1 3 190.287 -0.073 10 0 ABAEHO CO[C@H](C)C[N@@H+](C)C[C@@H](CN)OC 308210986 572943605 /nfs/dbraw/zinc/94/36/05/572943605.db2.gz LAJNYFSDAVEEPA-RKDXNWHRSA-N 1 3 190.287 -0.073 10 0 ABAEHO CC[N@H+](C)CCNC(=O)C1(N)CCC1 88051034 572944131 /nfs/dbraw/zinc/94/41/31/572944131.db2.gz HJWISMJQAZEWMC-UHFFFAOYSA-N 1 3 199.298 -0.064 10 0 ABAEHO CC[N@@H+](C)CCNC(=O)C1(N)CCC1 88051034 572944134 /nfs/dbraw/zinc/94/41/34/572944134.db2.gz HJWISMJQAZEWMC-UHFFFAOYSA-N 1 3 199.298 -0.064 10 0 ABAEHO [NH3+]CC1(NCCCO)CCC1 86475253 572944168 /nfs/dbraw/zinc/94/41/68/572944168.db2.gz HZCDQXCUGAZELQ-UHFFFAOYSA-N 1 3 158.245 -0.160 10 0 ABAEHO NNc1nc2c([nH]1)CC[C@H]([NH3+])C2 76122546 572944520 /nfs/dbraw/zinc/94/45/20/572944520.db2.gz QWPWXZNBLUUYIR-BYPYZUCNSA-N 1 3 167.216 -0.489 10 0 ABAEHO CO[C@@H](C)C[N@H+](C)C[C@H](CN)OC 308210985 572944524 /nfs/dbraw/zinc/94/45/24/572944524.db2.gz LAJNYFSDAVEEPA-IUCAKERBSA-N 1 3 190.287 -0.073 10 0 ABAEHO CO[C@@H](C)C[N@@H+](C)C[C@H](CN)OC 308210985 572944527 /nfs/dbraw/zinc/94/45/27/572944527.db2.gz LAJNYFSDAVEEPA-IUCAKERBSA-N 1 3 190.287 -0.073 10 0 ABAEHO C[NH+](C)C[C@H](O)COC1(C)CNC1 308211858 572944654 /nfs/dbraw/zinc/94/46/54/572944654.db2.gz WWUAQOLYBGCRKN-QMMMGPOBSA-N 1 3 188.271 -0.713 10 0 ABAEHO Nc1nc2c(n1CCO)CC[C@H]([NH3+])C2 76122449 572944789 /nfs/dbraw/zinc/94/47/89/572944789.db2.gz CFUGDCZMZBTJJF-LURJTMIESA-N 1 3 196.254 -0.726 10 0 ABAEHO Nc1nc2c(n1CCO)CC[C@@H]([NH3+])C2 76122451 572944893 /nfs/dbraw/zinc/94/48/93/572944893.db2.gz CFUGDCZMZBTJJF-ZCFIWIBFSA-N 1 3 196.254 -0.726 10 0 ABAEHO CCN(CC)CCN1CC[NH+]=C1N 86474508 572944933 /nfs/dbraw/zinc/94/49/33/572944933.db2.gz RVWDRYVKUIXURT-UHFFFAOYSA-N 1 3 184.287 -0.042 10 0 ABAEHO CNCc1nc2c(n1C)CC[C@H]([NH3+])C2 76125949 572945718 /nfs/dbraw/zinc/94/57/18/572945718.db2.gz PSBNPFGWAVIWJN-ZETCQYMHSA-N 1 3 194.282 -0.045 10 0 ABAEHO NNc1nc2c([nH]1)CC[C@@H]([NH3+])C2 76122548 572945114 /nfs/dbraw/zinc/94/51/14/572945114.db2.gz QWPWXZNBLUUYIR-SCSAIBSYSA-N 1 3 167.216 -0.489 10 0 ABAEHO CNCc1nc2c([nH]1)C[C@@H]([NH3+])CC2 76125945 572945422 /nfs/dbraw/zinc/94/54/22/572945422.db2.gz AGVBPNUEWZJCCM-LURJTMIESA-N 1 3 180.255 -0.055 10 0 ABAEHO CNCc1nc2c([nH]1)CC[C@H]([NH3+])C2 76125945 572945424 /nfs/dbraw/zinc/94/54/24/572945424.db2.gz AGVBPNUEWZJCCM-LURJTMIESA-N 1 3 180.255 -0.055 10 0 ABAEHO CNCc1nc2c([nH]1)C[C@H]([NH3+])CC2 76125943 572945561 /nfs/dbraw/zinc/94/55/61/572945561.db2.gz AGVBPNUEWZJCCM-ZCFIWIBFSA-N 1 3 180.255 -0.055 10 0 ABAEHO CNCc1nc2c([nH]1)CC[C@@H]([NH3+])C2 76125943 572945563 /nfs/dbraw/zinc/94/55/63/572945563.db2.gz AGVBPNUEWZJCCM-ZCFIWIBFSA-N 1 3 180.255 -0.055 10 0 ABAEHO [NH3+]C[C@@H](O)c1nc2c(s1)CNCC2 76166568 572948076 /nfs/dbraw/zinc/94/80/76/572948076.db2.gz GFTBUTOAKJSVQE-ZCFIWIBFSA-N 1 3 199.279 -0.219 10 0 ABAEHO [NH3+]C[C@H](O)c1nc2c(s1)CNCC2 76166569 572948805 /nfs/dbraw/zinc/94/88/05/572948805.db2.gz GFTBUTOAKJSVQE-LURJTMIESA-N 1 3 199.279 -0.219 10 0 ABAEHO CC(C)([NH3+])CNCCCCC(N)=O 308213732 572948820 /nfs/dbraw/zinc/94/88/20/572948820.db2.gz XZTZQGFUEMOZGS-UHFFFAOYSA-N 1 3 187.287 -0.031 10 0 ABAEHO C[NH+](C)CC[C@@H]1CCC[C@@]1(N)C(N)=O 86547556 572955249 /nfs/dbraw/zinc/95/52/49/572955249.db2.gz RYJJIGNGIKPGCI-WPRPVWTQSA-N 1 3 199.298 -0.079 10 0 ABAEHO CC(C)COCC(CN)(CN)C[NH3+] 238150130 572955483 /nfs/dbraw/zinc/95/54/83/572955483.db2.gz ABOXJFOPMPRWLP-UHFFFAOYSA-N 1 3 189.303 -0.479 10 0 ABAEHO NCCC[NH2+]CCCCO 51356276 572963964 /nfs/dbraw/zinc/96/39/64/572963964.db2.gz IKTRZPLPNXCPQI-UHFFFAOYSA-N 1 3 146.234 -0.303 10 0 ABAEHO C[NH+](C)CC[C@@H]1CCC[C@]1(N)C(N)=O 86547554 572955984 /nfs/dbraw/zinc/95/59/84/572955984.db2.gz RYJJIGNGIKPGCI-WCBMZHEXSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[NH+](C)CC[C@H]1CCC[C@@]1(N)C(N)=O 86547557 572956620 /nfs/dbraw/zinc/95/66/20/572956620.db2.gz RYJJIGNGIKPGCI-SCZZXKLOSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[NH+](C)CC[C@H]1CCC[C@]1(N)C(N)=O 86547555 572956536 /nfs/dbraw/zinc/95/65/36/572956536.db2.gz RYJJIGNGIKPGCI-PSASIEDQSA-N 1 3 199.298 -0.079 10 0 ABAEHO NC(=[NH2+])CN1CCN(CC2CC2)CC1 58706901 572957385 /nfs/dbraw/zinc/95/73/85/572957385.db2.gz MPVLJANVFVYCJI-UHFFFAOYSA-N 1 3 196.298 -0.050 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@@H](C)NCCN1 208381804 572958930 /nfs/dbraw/zinc/95/89/30/572958930.db2.gz PRWISMMDFXEVLI-HTQZYQBOSA-N 1 3 157.261 -0.454 10 0 ABAEHO C[C@@H]1CNC[C@@H](C)[NH2+]CCN1 208381804 572958932 /nfs/dbraw/zinc/95/89/32/572958932.db2.gz PRWISMMDFXEVLI-HTQZYQBOSA-N 1 3 157.261 -0.454 10 0 ABAEHO C[C@H]1C[NH2+]C[C@@H](C)NCCN1 208381765 572959721 /nfs/dbraw/zinc/95/97/21/572959721.db2.gz PRWISMMDFXEVLI-OCAPTIKFSA-N 1 3 157.261 -0.454 10 0 ABAEHO [NH3+]CCCNCCCCO 51356276 572963966 /nfs/dbraw/zinc/96/39/66/572963966.db2.gz IKTRZPLPNXCPQI-UHFFFAOYSA-N 1 3 146.234 -0.303 10 0 ABAEHO CC[C@H](O)CNCCC[NH3+] 51356248 572964010 /nfs/dbraw/zinc/96/40/10/572964010.db2.gz SZNVHJRAYYUERK-ZETCQYMHSA-N 1 3 146.234 -0.304 10 0 ABAEHO CC[C@H](O)C[NH2+]CCCN 51356248 572964011 /nfs/dbraw/zinc/96/40/11/572964011.db2.gz SZNVHJRAYYUERK-ZETCQYMHSA-N 1 3 146.234 -0.304 10 0 ABAEHO CC[C@@H](O)CNCCC[NH3+] 51356250 572964600 /nfs/dbraw/zinc/96/46/00/572964600.db2.gz SZNVHJRAYYUERK-SSDOTTSWSA-N 1 3 146.234 -0.304 10 0 ABAEHO CC[C@@H](O)C[NH2+]CCCN 51356250 572964601 /nfs/dbraw/zinc/96/46/01/572964601.db2.gz SZNVHJRAYYUERK-SSDOTTSWSA-N 1 3 146.234 -0.304 10 0 ABAEHO CN(CCC(N)=O)CC(C)(C)C[NH3+] 86638127 572969199 /nfs/dbraw/zinc/96/91/99/572969199.db2.gz STWHLAQQVLPSHI-UHFFFAOYSA-N 1 3 187.287 -0.222 10 0 ABAEHO C[N@H+](CCC(N)=O)CC(C)(C)CN 86638127 572969200 /nfs/dbraw/zinc/96/92/00/572969200.db2.gz STWHLAQQVLPSHI-UHFFFAOYSA-N 1 3 187.287 -0.222 10 0 ABAEHO C[N@@H+](CCC(N)=O)CC(C)(C)CN 86638127 572969203 /nfs/dbraw/zinc/96/92/03/572969203.db2.gz STWHLAQQVLPSHI-UHFFFAOYSA-N 1 3 187.287 -0.222 10 0 ABAEHO CC[S@@](=O)CCNCCC[NH3+] 217329231 572969269 /nfs/dbraw/zinc/96/92/69/572969269.db2.gz IWAGTKVWILJIEX-LLVKDONJSA-N 1 3 178.301 -0.307 10 0 ABAEHO CC[S@](=O)CCNCCC[NH3+] 217329232 572969492 /nfs/dbraw/zinc/96/94/92/572969492.db2.gz IWAGTKVWILJIEX-NSHDSACASA-N 1 3 178.301 -0.307 10 0 ABAEHO CCN(C)CCN[C@@H]1CC[NH2+]C1 86729826 572974331 /nfs/dbraw/zinc/97/43/31/572974331.db2.gz CNRFUCCWQVJTCV-SECBINFHSA-N 1 3 171.288 -0.110 10 0 ABAEHO C[C@H](CN[C@H]1CC[NH2+]C1)N(C)C 86729041 572974335 /nfs/dbraw/zinc/97/43/35/572974335.db2.gz QFMLUQSCCJJAJW-BDAKNGLRSA-N 1 3 171.288 -0.112 10 0 ABAEHO CC[C@@](C)(CO)CNCC[NH3+] 88175962 572973442 /nfs/dbraw/zinc/97/34/42/572973442.db2.gz JTPKNJHGCNQMBY-MRVPVSSYSA-N 1 3 160.261 -0.057 10 0 ABAEHO CC[C@](C)(CO)CNCC[NH3+] 88175961 572973451 /nfs/dbraw/zinc/97/34/51/572973451.db2.gz JTPKNJHGCNQMBY-QMMMGPOBSA-N 1 3 160.261 -0.057 10 0 ABAEHO C[C@@H](CN[C@H]1CC[NH2+]C1)N(C)C 86729040 572974775 /nfs/dbraw/zinc/97/47/75/572974775.db2.gz QFMLUQSCCJJAJW-IUCAKERBSA-N 1 3 171.288 -0.112 10 0 ABAEHO C[C@@H](CN[C@@H]1CC[NH2+]C1)N(C)C 86729034 572974755 /nfs/dbraw/zinc/97/47/55/572974755.db2.gz QFMLUQSCCJJAJW-DTWKUNHWSA-N 1 3 171.288 -0.112 10 0 ABAEHO CCN(C)CCN[C@H]1CC[NH2+]C1 86729828 572974977 /nfs/dbraw/zinc/97/49/77/572974977.db2.gz CNRFUCCWQVJTCV-VIFPVBQESA-N 1 3 171.288 -0.110 10 0 ABAEHO C[C@H](CN[C@@H]1CC[NH2+]C1)N(C)C 86729037 572975135 /nfs/dbraw/zinc/97/51/35/572975135.db2.gz QFMLUQSCCJJAJW-RKDXNWHRSA-N 1 3 171.288 -0.112 10 0 ABAEHO CNC(=O)CCN1CCC[C@@H](C[NH3+])C1 51760046 572978896 /nfs/dbraw/zinc/97/88/96/572978896.db2.gz IOEPBMCITYSDSG-VIFPVBQESA-N 1 3 199.298 -0.207 10 0 ABAEHO CC[C@@](C)(N)C(=O)NCCCC[NH3+] 86804760 572982675 /nfs/dbraw/zinc/98/26/75/572982675.db2.gz QLCBWMHGWMPVNL-SECBINFHSA-N 1 3 187.287 -0.031 10 0 ABAEHO CC[C@@](C)(N)C(=O)N(C)CC[NH2+]C 86807185 572982268 /nfs/dbraw/zinc/98/22/68/572982268.db2.gz YSIJHWGNKTUYNQ-SECBINFHSA-N 1 3 187.287 -0.208 10 0 ABAEHO CC[C@](C)(N)C(=O)N(C)CC[NH2+]C 86807181 572982323 /nfs/dbraw/zinc/98/23/23/572982323.db2.gz YSIJHWGNKTUYNQ-VIFPVBQESA-N 1 3 187.287 -0.208 10 0 ABAEHO CC[C@@](C)(N)C(=O)NCCC[NH3+] 86804749 572982765 /nfs/dbraw/zinc/98/27/65/572982765.db2.gz ZCSJPJYLMWTFNU-MRVPVSSYSA-N 1 3 173.260 -0.421 10 0 ABAEHO CC[C@](C)(N)C(=O)NCCC[NH3+] 86804746 572983015 /nfs/dbraw/zinc/98/30/15/572983015.db2.gz ZCSJPJYLMWTFNU-QMMMGPOBSA-N 1 3 173.260 -0.421 10 0 ABAEHO CCC(N)(CC)C(=O)NCCC[NH3+] 86813427 572984337 /nfs/dbraw/zinc/98/43/37/572984337.db2.gz SYCUBPNUNYQZKM-UHFFFAOYSA-N 1 3 187.287 -0.031 10 0 ABAEHO CCC(N)(CC)C(=O)NCC[NH3+] 86813425 572984741 /nfs/dbraw/zinc/98/47/41/572984741.db2.gz DUDCSEMPUZGJCP-UHFFFAOYSA-N 1 3 173.260 -0.421 10 0 ABAEHO COC(=O)C1([C@H](N)[C@H]2CC[NH2+]C2)CC1 258206923 572993527 /nfs/dbraw/zinc/99/35/27/572993527.db2.gz XHWRVTUNFSMKSM-JGVFFNPUSA-N 1 3 198.266 -0.124 10 0 ABAEHO COC(=O)C1([C@H](N)[C@@H]2CC[NH2+]C2)CC1 258206921 572993075 /nfs/dbraw/zinc/99/30/75/572993075.db2.gz XHWRVTUNFSMKSM-HTQZYQBOSA-N 1 3 198.266 -0.124 10 0 ABAEHO C[C@@H](C[NH3+])CNC[C@@H]1COCCO1 308216740 572993522 /nfs/dbraw/zinc/99/35/22/572993522.db2.gz AMSHMZRFXZITHG-DTWKUNHWSA-N 1 3 188.271 -0.414 10 0 ABAEHO CCN(C)C[C@H]1COC[C@@H]1[NH3+] 85375189 572993598 /nfs/dbraw/zinc/99/35/98/572993598.db2.gz FYVUPKZIVDIAGL-YUMQZZPRSA-N 1 3 158.245 -0.088 10 0 ABAEHO C[C@@H](C[NH3+])CNC[C@H]1COCCO1 308216743 572993899 /nfs/dbraw/zinc/99/38/99/572993899.db2.gz AMSHMZRFXZITHG-IUCAKERBSA-N 1 3 188.271 -0.414 10 0 ABAEHO C[C@H](C[NH3+])CNC[C@@H]1COCCO1 308216746 572993869 /nfs/dbraw/zinc/99/38/69/572993869.db2.gz AMSHMZRFXZITHG-RKDXNWHRSA-N 1 3 188.271 -0.414 10 0 ABAEHO C[C@@H](N)N1CCN([C@@H](C)[NH3+])CC1 113263838 572995196 /nfs/dbraw/zinc/99/51/96/572995196.db2.gz VQGGMRGIJRYSPV-YUMQZZPRSA-N 1 3 172.276 -0.787 10 0 ABAEHO CCN(C)C[C@@H]1COC[C@@H]1[NH3+] 85375187 572995244 /nfs/dbraw/zinc/99/52/44/572995244.db2.gz FYVUPKZIVDIAGL-SFYZADRCSA-N 1 3 158.245 -0.088 10 0 ABAEHO COC(=O)C1([C@@H](N)[C@H]2CC[NH2+]C2)CC1 258206925 572997025 /nfs/dbraw/zinc/99/70/25/572997025.db2.gz XHWRVTUNFSMKSM-YUMQZZPRSA-N 1 3 198.266 -0.124 10 0 ABAEHO C[C@H](N)N1CCN([C@H](C)[NH3+])CC1 113263841 572999437 /nfs/dbraw/zinc/99/94/37/572999437.db2.gz VQGGMRGIJRYSPV-HTQZYQBOSA-N 1 3 172.276 -0.787 10 0 ABAEHO CCN[C@H]1COC[C@H]1C[NH2+]C 85387413 573000419 /nfs/dbraw/zinc/00/04/19/573000419.db2.gz PAPVIYMEXXICBE-SFYZADRCSA-N 1 3 158.245 -0.170 10 0 ABAEHO CN[C@H]1COC[C@H]1C[NH3+] 85382820 573001055 /nfs/dbraw/zinc/00/10/55/573001055.db2.gz CIHVXPRNFOECBG-RITPCOANSA-N 1 3 130.191 -0.821 10 0 ABAEHO CCC[NH2+][C@H]1COC[C@H]1CN 85390467 573003852 /nfs/dbraw/zinc/00/38/52/573003852.db2.gz RASGTPZWYCWPQK-SFYZADRCSA-N 1 3 158.245 -0.040 10 0 ABAEHO CCN[C@@H]1COC[C@H]1C[NH3+] 85387443 573001588 /nfs/dbraw/zinc/00/15/88/573001588.db2.gz QAIIRVKSFZYWMQ-RNFRBKRXSA-N 1 3 144.218 -0.430 10 0 ABAEHO CN[C@H]1COC[C@@H]1C[NH3+] 85382816 573002269 /nfs/dbraw/zinc/00/22/69/573002269.db2.gz CIHVXPRNFOECBG-WDSKDSINSA-N 1 3 130.191 -0.821 10 0 ABAEHO CCN[C@H]1COC[C@@H]1C[NH2+]C 85387410 573002666 /nfs/dbraw/zinc/00/26/66/573002666.db2.gz PAPVIYMEXXICBE-YUMQZZPRSA-N 1 3 158.245 -0.170 10 0 ABAEHO CN[C@@H]1COC[C@H]1C[NH3+] 85382818 573002991 /nfs/dbraw/zinc/00/29/91/573002991.db2.gz CIHVXPRNFOECBG-PHDIDXHHSA-N 1 3 130.191 -0.821 10 0 ABAEHO CCCN[C@H]1COC[C@@H]1C[NH3+] 85390461 573003286 /nfs/dbraw/zinc/00/32/86/573003286.db2.gz RASGTPZWYCWPQK-YUMQZZPRSA-N 1 3 158.245 -0.040 10 0 ABAEHO CCC[NH2+][C@H]1COC[C@@H]1CN 85390461 573003292 /nfs/dbraw/zinc/00/32/92/573003292.db2.gz RASGTPZWYCWPQK-YUMQZZPRSA-N 1 3 158.245 -0.040 10 0 ABAEHO CC[NH+](CC)[C@H](C)CNC(=O)CN 308232136 573003487 /nfs/dbraw/zinc/00/34/87/573003487.db2.gz PHOBEAYYGOAPQM-MRVPVSSYSA-N 1 3 187.287 -0.208 10 0 ABAEHO C[C@H]1CN([C@@H](C)N)CCC[NH2+]1 258215043 573003666 /nfs/dbraw/zinc/00/36/66/573003666.db2.gz QPZBYIWZQGDLCZ-YUMQZZPRSA-N 1 3 157.261 -0.025 10 0 ABAEHO CCN[C@H]1COC[C@H]1C[NH3+] 85387445 573003697 /nfs/dbraw/zinc/00/36/97/573003697.db2.gz QAIIRVKSFZYWMQ-RQJHMYQMSA-N 1 3 144.218 -0.430 10 0 ABAEHO CN[C@@H]1COC[C@@H]1C[NH3+] 85382813 573003815 /nfs/dbraw/zinc/00/38/15/573003815.db2.gz CIHVXPRNFOECBG-NTSWFWBYSA-N 1 3 130.191 -0.821 10 0 ABAEHO CCCN[C@H]1COC[C@H]1C[NH3+] 85390467 573003848 /nfs/dbraw/zinc/00/38/48/573003848.db2.gz RASGTPZWYCWPQK-SFYZADRCSA-N 1 3 158.245 -0.040 10 0 ABAEHO CCN[C@@H]1COC[C@@H]1C[NH2+]C 85387408 573004121 /nfs/dbraw/zinc/00/41/21/573004121.db2.gz PAPVIYMEXXICBE-JGVFFNPUSA-N 1 3 158.245 -0.170 10 0 ABAEHO CC[NH+](CC)[C@@H](C)CNC(=O)CN 308232138 573004141 /nfs/dbraw/zinc/00/41/41/573004141.db2.gz PHOBEAYYGOAPQM-QMMMGPOBSA-N 1 3 187.287 -0.208 10 0 ABAEHO CCN[C@H]1COC[C@@H]1C[NH3+] 85387441 573004535 /nfs/dbraw/zinc/00/45/35/573004535.db2.gz QAIIRVKSFZYWMQ-BQBZGAKWSA-N 1 3 144.218 -0.430 10 0 ABAEHO CCN[C@@H]1COC[C@@H]1C[NH3+] 85387439 573004949 /nfs/dbraw/zinc/00/49/49/573004949.db2.gz QAIIRVKSFZYWMQ-NKWVEPMBSA-N 1 3 144.218 -0.430 10 0 ABAEHO CCCN[C@@H]1COC[C@H]1C[NH3+] 85390463 573005095 /nfs/dbraw/zinc/00/50/95/573005095.db2.gz RASGTPZWYCWPQK-HTQZYQBOSA-N 1 3 158.245 -0.040 10 0 ABAEHO CCC[NH2+][C@@H]1COC[C@H]1CN 85390463 573005103 /nfs/dbraw/zinc/00/51/03/573005103.db2.gz RASGTPZWYCWPQK-HTQZYQBOSA-N 1 3 158.245 -0.040 10 0 ABAEHO C[C@@]1(C(N)=O)CC[N@@H+](C2CC(N)C2)C1 235431325 573005183 /nfs/dbraw/zinc/00/51/83/573005183.db2.gz ZBKXUTHCHDUFLE-SFVIPPHHSA-N 1 3 197.282 -0.327 10 0 ABAEHO C[C@@]1(C(N)=O)CC[N@H+](C2CC(N)C2)C1 235431325 573005190 /nfs/dbraw/zinc/00/51/90/573005190.db2.gz ZBKXUTHCHDUFLE-SFVIPPHHSA-N 1 3 197.282 -0.327 10 0 ABAEHO C[C@@]1(C(N)=O)CCN(C2CC([NH3+])C2)C1 235431325 573005195 /nfs/dbraw/zinc/00/51/95/573005195.db2.gz ZBKXUTHCHDUFLE-SFVIPPHHSA-N 1 3 197.282 -0.327 10 0 ABAEHO CCN[C@@H]1COC[C@H]1C[NH2+]C 85387411 573006181 /nfs/dbraw/zinc/00/61/81/573006181.db2.gz PAPVIYMEXXICBE-HTQZYQBOSA-N 1 3 158.245 -0.170 10 0 ABAEHO CN1CCC(C(=O)[C@@H](O)C[NH3+])CC1 259308145 573006258 /nfs/dbraw/zinc/00/62/58/573006258.db2.gz SRANWAUYUGNXQT-QMMMGPOBSA-N 1 3 186.255 -0.783 10 0 ABAEHO C[C@@H](N)N1CCC[NH2+][C@H](C)C1 258215042 573006508 /nfs/dbraw/zinc/00/65/08/573006508.db2.gz QPZBYIWZQGDLCZ-SFYZADRCSA-N 1 3 157.261 -0.025 10 0 ABAEHO C[C@H]1CN([C@H](C)N)CCC[NH2+]1 258215041 573006689 /nfs/dbraw/zinc/00/66/89/573006689.db2.gz QPZBYIWZQGDLCZ-JGVFFNPUSA-N 1 3 157.261 -0.025 10 0 ABAEHO CCCN[C@@H]1COC[C@@H]1C[NH3+] 85390459 573006736 /nfs/dbraw/zinc/00/67/36/573006736.db2.gz RASGTPZWYCWPQK-JGVFFNPUSA-N 1 3 158.245 -0.040 10 0 ABAEHO CCC[NH2+][C@@H]1COC[C@@H]1CN 85390459 573006742 /nfs/dbraw/zinc/00/67/42/573006742.db2.gz RASGTPZWYCWPQK-JGVFFNPUSA-N 1 3 158.245 -0.040 10 0 ABAEHO C[C@@H]1CN([C@H](C)N)CCC[NH2+]1 258215040 573007022 /nfs/dbraw/zinc/00/70/22/573007022.db2.gz QPZBYIWZQGDLCZ-HTQZYQBOSA-N 1 3 157.261 -0.025 10 0 ABAEHO CN1CCC(C(=O)[C@H](O)C[NH3+])CC1 259308143 573007256 /nfs/dbraw/zinc/00/72/56/573007256.db2.gz SRANWAUYUGNXQT-MRVPVSSYSA-N 1 3 186.255 -0.783 10 0 ABAEHO C[C@]1(CN)COC[C@H]1[NH3+] 85396247 573007846 /nfs/dbraw/zinc/00/78/46/573007846.db2.gz NLWLBRYWLFLLOT-RITPCOANSA-N 1 3 130.191 -0.691 10 0 ABAEHO COCCNC[C@@]1(C)COC[C@@H]1[NH3+] 85396531 573008041 /nfs/dbraw/zinc/00/80/41/573008041.db2.gz DNKWVJLQITUQGI-IUCAKERBSA-N 1 3 188.271 -0.414 10 0 ABAEHO C[NH2+]C[C@@H](CN)CCOC 258219327 573009051 /nfs/dbraw/zinc/00/90/51/573009051.db2.gz QQARXJCDSREBHG-SSDOTTSWSA-N 1 3 146.234 -0.183 10 0 ABAEHO C[NH2+]C[C@@H](CN)CCO 258219312 573009436 /nfs/dbraw/zinc/00/94/36/573009436.db2.gz QPJCLMJOBUPSTG-ZCFIWIBFSA-N 1 3 132.207 -0.837 10 0 ABAEHO CNC[C@@H](C[NH3+])CCO 258219312 573009442 /nfs/dbraw/zinc/00/94/42/573009442.db2.gz QPJCLMJOBUPSTG-ZCFIWIBFSA-N 1 3 132.207 -0.837 10 0 ABAEHO C[C@]1(CN)COC[C@@H]1[NH3+] 85396244 573009483 /nfs/dbraw/zinc/00/94/83/573009483.db2.gz NLWLBRYWLFLLOT-WDSKDSINSA-N 1 3 130.191 -0.691 10 0 ABAEHO C[NH2+]C[C@H](CN)CCOC 258219328 573009589 /nfs/dbraw/zinc/00/95/89/573009589.db2.gz QQARXJCDSREBHG-ZETCQYMHSA-N 1 3 146.234 -0.183 10 0 ABAEHO C[C@@H](C[C@H]1CCC(=O)N1)[NH2+]CCCN 308475090 573009964 /nfs/dbraw/zinc/00/99/64/573009964.db2.gz KEOWXKALBOOOEI-DTWKUNHWSA-N 1 3 199.298 -0.018 10 0 ABAEHO C[C@H](C[C@H]1CCC(=O)N1)[NH2+]CCCN 308475095 573009972 /nfs/dbraw/zinc/00/99/72/573009972.db2.gz KEOWXKALBOOOEI-RKDXNWHRSA-N 1 3 199.298 -0.018 10 0 ABAEHO CC(C)(C)[C@@H](N)C(=O)NCC1C[NH2+]C1 308835686 573010458 /nfs/dbraw/zinc/01/04/58/573010458.db2.gz LDOODXQJUYWEQE-QMMMGPOBSA-N 1 3 199.298 -0.305 10 0 ABAEHO C[C@@H](C[C@@H]1CCC(=O)N1)[NH2+]CCCN 308475093 573011765 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NC1=[NH+]C[C@]2(CCN3CCC[C@@H]32)N1 123442856 573017180 /nfs/dbraw/zinc/01/71/80/573017180.db2.gz ZGQSFUDSKBVSEG-APPZFPTMSA-N 1 3 180.255 -0.489 10 0 ABAEHO NC1=[NH+]C[C@@]2(CCN3CCC[C@@H]32)N1 123442465 573017912 /nfs/dbraw/zinc/01/79/12/573017912.db2.gz ZGQSFUDSKBVSEG-VXNVDRBHSA-N 1 3 180.255 -0.489 10 0 ABAEHO NC1=[NH+]C[C@]2(CCN3CCC[C@H]32)N1 123443074 573019945 /nfs/dbraw/zinc/01/99/45/573019945.db2.gz ZGQSFUDSKBVSEG-CBAPKCEASA-N 1 3 180.255 -0.489 10 0 ABAEHO C[C@@H](CNC(=O)/C=C/C[NH3+])N(C)C 308225748 573021258 /nfs/dbraw/zinc/02/12/58/573021258.db2.gz QQWMKXXUAYIMKV-ZJELKQJVSA-N 1 3 185.271 -0.432 10 0 ABAEHO C[C@H]1CN([C@@H](C)N)CC[NH2+]1 258229180 573021619 /nfs/dbraw/zinc/02/16/19/573021619.db2.gz RQVPQCZPUIHLCP-BQBZGAKWSA-N 1 3 143.234 -0.415 10 0 ABAEHO C[NH+](C)CCCN1CC[C@H](N)C1=O 49648119 573022176 /nfs/dbraw/zinc/02/21/76/573022176.db2.gz UOTJZGCRZORMSU-QMMMGPOBSA-N 1 3 185.271 -0.502 10 0 ABAEHO CN[C@H]1CCN(CCC[NH+](C)C)C1=O 49648118 573023014 /nfs/dbraw/zinc/02/30/14/573023014.db2.gz QNGHCDAJQDMYBM-VIFPVBQESA-N 1 3 199.298 -0.242 10 0 ABAEHO CN[C@@H]1CCN(CCC[NH+](C)C)C1=O 49648117 573023770 /nfs/dbraw/zinc/02/37/70/573023770.db2.gz QNGHCDAJQDMYBM-SECBINFHSA-N 1 3 199.298 -0.242 10 0 ABAEHO N[C@H]1CC[NH2+]CC[C@H]1O 78742570 573023771 /nfs/dbraw/zinc/02/37/71/573023771.db2.gz RYCMUPMSRZEQSF-NTSWFWBYSA-N 1 3 130.191 -0.942 10 0 ABAEHO [NH3+][C@H]1CCNCC[C@H]1O 78742570 573023776 /nfs/dbraw/zinc/02/37/76/573023776.db2.gz RYCMUPMSRZEQSF-NTSWFWBYSA-N 1 3 130.191 -0.942 10 0 ABAEHO C[C@H]1CN([C@H](C)N)CC[NH2+]1 258229181 573024360 /nfs/dbraw/zinc/02/43/60/573024360.db2.gz RQVPQCZPUIHLCP-NKWVEPMBSA-N 1 3 143.234 -0.415 10 0 ABAEHO C[C@@H](N)N1CC[NH2+][C@H](C)C1 258229187 573024025 /nfs/dbraw/zinc/02/40/25/573024025.db2.gz RQVPQCZPUIHLCP-RQJHMYQMSA-N 1 3 143.234 -0.415 10 0 ABAEHO N[C@@H]1CC[NH2+]CC[C@@H]1O 78742558 573024157 /nfs/dbraw/zinc/02/41/57/573024157.db2.gz RYCMUPMSRZEQSF-RITPCOANSA-N 1 3 130.191 -0.942 10 0 ABAEHO [NH3+][C@@H]1CCNCC[C@@H]1O 78742558 573024164 /nfs/dbraw/zinc/02/41/64/573024164.db2.gz RYCMUPMSRZEQSF-RITPCOANSA-N 1 3 130.191 -0.942 10 0 ABAEHO C[C@@H]1CN([C@H](C)N)CC[NH2+]1 258229184 573024189 /nfs/dbraw/zinc/02/41/89/573024189.db2.gz RQVPQCZPUIHLCP-RNFRBKRXSA-N 1 3 143.234 -0.415 10 0 ABAEHO C[C@H](CC[NH+](C)C)N1CC[C@H](N)C1=O 49660352 573024256 /nfs/dbraw/zinc/02/42/56/573024256.db2.gz KQNFIFPDGSTMDW-BDAKNGLRSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@H](CC[NH+](C)C)N1CC[C@@H](N)C1=O 49660356 573025210 /nfs/dbraw/zinc/02/52/10/573025210.db2.gz KQNFIFPDGSTMDW-RKDXNWHRSA-N 1 3 199.298 -0.114 10 0 ABAEHO N[C@H]1CC[NH2+]CC[C@@H]1O 78742562 573026586 /nfs/dbraw/zinc/02/65/86/573026586.db2.gz RYCMUPMSRZEQSF-WDSKDSINSA-N 1 3 130.191 -0.942 10 0 ABAEHO [NH3+][C@H]1CCNCC[C@@H]1O 78742562 573026592 /nfs/dbraw/zinc/02/65/92/573026592.db2.gz RYCMUPMSRZEQSF-WDSKDSINSA-N 1 3 130.191 -0.942 10 0 ABAEHO NCN1CCC[NH2+]CC1 224535997 573028033 /nfs/dbraw/zinc/02/80/33/573028033.db2.gz 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82427099 573034319 /nfs/dbraw/zinc/03/43/19/573034319.db2.gz UECQMVIYANUVDO-SSDOTTSWSA-N 1 3 144.218 -0.286 10 0 ABAEHO [NH3+]C1(CCNC(=O)CNC2CC2)CC1 308843501 573035055 /nfs/dbraw/zinc/03/50/55/573035055.db2.gz OFJFTPOUZMBNPS-UHFFFAOYSA-N 1 3 197.282 -0.264 10 0 ABAEHO C[C@H]1CCN(CC(=O)NCC[NH3+])C1 40717089 573035792 /nfs/dbraw/zinc/03/57/92/573035792.db2.gz AWFCKCDNPZCNDU-QMMMGPOBSA-N 1 3 185.271 -0.597 10 0 ABAEHO COCCC[C@@H](N)C[NH3+] 88005471 573036931 /nfs/dbraw/zinc/03/69/31/573036931.db2.gz JYBWGNUIPCEQTE-ZCFIWIBFSA-N 1 3 132.207 -0.301 10 0 ABAEHO CNC[C@@H]([NH3+])CCCOC 88005451 573037256 /nfs/dbraw/zinc/03/72/56/573037256.db2.gz QNCNGTWQCZAAGD-ZETCQYMHSA-N 1 3 146.234 -0.040 10 0 ABAEHO CC[C@@H](N)NCC[NH3+] 104587232 573037758 /nfs/dbraw/zinc/03/77/58/573037758.db2.gz BWYHIFULQOOWMG-YFKPBYRVSA-N 1 3 117.196 -0.771 10 0 ABAEHO NC[C@@H]([NH3+])Cc1c[nH]cn1 104584876 573037781 /nfs/dbraw/zinc/03/77/81/573037781.db2.gz LQTSGYSPPYNZCS-YFKPBYRVSA-N 1 3 140.190 -0.762 10 0 ABAEHO [NH3+]CCCN[C@H]1CCOC1 82427100 573038014 /nfs/dbraw/zinc/03/80/14/573038014.db2.gz UECQMVIYANUVDO-ZETCQYMHSA-N 1 3 144.218 -0.286 10 0 ABAEHO CNC[C@H]([NH3+])CCCOC 88005450 573038729 /nfs/dbraw/zinc/03/87/29/573038729.db2.gz QNCNGTWQCZAAGD-SSDOTTSWSA-N 1 3 146.234 -0.040 10 0 ABAEHO CC[C@H](N)NCC[NH3+] 104587238 573038814 /nfs/dbraw/zinc/03/88/14/573038814.db2.gz BWYHIFULQOOWMG-RXMQYKEDSA-N 1 3 117.196 -0.771 10 0 ABAEHO CCC([NH3+])(CN)CN 104584726 573039600 /nfs/dbraw/zinc/03/96/00/573039600.db2.gz BRAJXWGTZHCUJA-UHFFFAOYSA-N 1 3 117.196 -0.989 10 0 ABAEHO CCC(N)(CN)C[NH3+] 104584726 573039606 /nfs/dbraw/zinc/03/96/06/573039606.db2.gz BRAJXWGTZHCUJA-UHFFFAOYSA-N 1 3 117.196 -0.989 10 0 ABAEHO C[C@@H]1C[C@@H](CN)C[NH2+]1 104587122 573039619 /nfs/dbraw/zinc/03/96/19/573039619.db2.gz QHCSXLCKUHBBLI-RITPCOANSA-N 1 3 114.192 -0.057 10 0 ABAEHO COCCC[C@H](N)C[NH3+] 88005470 573040097 /nfs/dbraw/zinc/04/00/97/573040097.db2.gz JYBWGNUIPCEQTE-LURJTMIESA-N 1 3 132.207 -0.301 10 0 ABAEHO C[C@@H]1CCN(CC(=O)NCC[NH3+])C1 40717088 573040065 /nfs/dbraw/zinc/04/00/65/573040065.db2.gz AWFCKCDNPZCNDU-MRVPVSSYSA-N 1 3 185.271 -0.597 10 0 ABAEHO N[C@@H]1CC12C[C@H]2[NH3+] 104586299 573041601 /nfs/dbraw/zinc/04/16/01/573041601.db2.gz FTFVKOKWZFGOOH-ZZKAVYKESA-N 1 3 98.149 -0.565 10 0 ABAEHO C[C@H](C[NH3+])NCC1(C)COC1 235449741 573042364 /nfs/dbraw/zinc/04/23/64/573042364.db2.gz MDYUZOKNHAPNPX-SSDOTTSWSA-N 1 3 158.245 -0.040 10 0 ABAEHO C[C@H]([NH3+])CN[C@H](C)[C@@H](C)O 104588643 573043025 /nfs/dbraw/zinc/04/30/25/573043025.db2.gz BWIZKQIFLRUJGO-RRKCRQDMSA-N 1 3 146.234 -0.308 10 0 ABAEHO CNC[C@H]([NH3+])C1CC1 104588693 573043241 /nfs/dbraw/zinc/04/32/41/573043241.db2.gz DMTRSTGNTYXNPY-LURJTMIESA-N 1 3 114.192 -0.057 10 0 ABAEHO NC[C@]12CCO[C@H]1C[NH2+]C2 104591750 573043322 /nfs/dbraw/zinc/04/33/22/573043322.db2.gz DQBKUAAAAMUTKQ-BQBZGAKWSA-N 1 3 142.202 -0.676 10 0 ABAEHO N=C(N)[C@H](F)[C@H]1CC[NH2+]C1 259318411 573043545 /nfs/dbraw/zinc/04/35/45/573043545.db2.gz 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C[C@H](N)C(=O)C[C@H]([NH3+])CF 104588378 573046074 /nfs/dbraw/zinc/04/60/74/573046074.db2.gz QVUOGRNSIGUBAD-WHFBIAKZSA-N 1 3 148.181 -0.410 10 0 ABAEHO N=C(N)[C@@H](F)[C@H]1CC[NH2+]C1 259318418 573047526 /nfs/dbraw/zinc/04/75/26/573047526.db2.gz OBYVWUQFZUTOGZ-WHFBIAKZSA-N 1 3 145.181 -0.130 10 0 ABAEHO CC1=[NH+]C(C)(C)C(CN)(CN)C(N)=C1 238257934 573047534 /nfs/dbraw/zinc/04/75/34/573047534.db2.gz VVHDZNFGYVGVAD-UHFFFAOYSA-N 1 3 196.298 -0.014 10 0 ABAEHO [NH3+]CCNN1C=CC=NC1 104588480 573047701 /nfs/dbraw/zinc/04/77/01/573047701.db2.gz RZPFZHUFZYNAJS-UHFFFAOYSA-N 1 3 140.190 -0.693 10 0 ABAEHO C[C@@H](N)C(=O)C[C@@H]([NH3+])CF 104588385 573047809 /nfs/dbraw/zinc/04/78/09/573047809.db2.gz QVUOGRNSIGUBAD-RFZPGFLSSA-N 1 3 148.181 -0.410 10 0 ABAEHO N=C(N)[C@@H](F)[C@@H]1CC[NH2+]C1 259318417 573047927 /nfs/dbraw/zinc/04/79/27/573047927.db2.gz OBYVWUQFZUTOGZ-UHNVWZDZSA-N 1 3 145.181 -0.130 10 0 ABAEHO C[C@H]([NH3+])CN[C@@H](C)[C@@H](C)O 104588636 573048049 /nfs/dbraw/zinc/04/80/49/573048049.db2.gz BWIZKQIFLRUJGO-LYFYHCNISA-N 1 3 146.234 -0.308 10 0 ABAEHO NC[C@]12CCO[C@@H]1C[NH2+]C2 104591754 573048066 /nfs/dbraw/zinc/04/80/66/573048066.db2.gz DQBKUAAAAMUTKQ-RQJHMYQMSA-N 1 3 142.202 -0.676 10 0 ABAEHO NCOCCCOCC[NH3+] 104589804 573048551 /nfs/dbraw/zinc/04/85/51/573048551.db2.gz NUCUSQJZGQBBKM-UHFFFAOYSA-N 1 3 148.206 -0.715 10 0 ABAEHO COCC(CN)C[NH3+] 104595924 573049484 /nfs/dbraw/zinc/04/94/84/573049484.db2.gz YJUQWRTZGOFRJV-UHFFFAOYSA-N 1 3 118.180 -0.834 10 0 ABAEHO NC[C@]12C[NH2+]C[C@@H]1CCO2 104593123 573049497 /nfs/dbraw/zinc/04/94/97/573049497.db2.gz CCYKKVGTHIOPTJ-BQBZGAKWSA-N 1 3 142.202 -0.676 10 0 ABAEHO NC[C@@]12C[NH2+]C[C@H]1CCO2 104593132 573049726 /nfs/dbraw/zinc/04/97/26/573049726.db2.gz CCYKKVGTHIOPTJ-RNFRBKRXSA-N 1 3 142.202 -0.676 10 0 ABAEHO NC[C@]12C[NH2+]C[C@H]1CCO2 104593129 573052291 /nfs/dbraw/zinc/05/22/91/573052291.db2.gz CCYKKVGTHIOPTJ-RQJHMYQMSA-N 1 3 142.202 -0.676 10 0 ABAEHO NC[C@@]12C[NH2+]C[C@H]1COC2 104593141 573052554 /nfs/dbraw/zinc/05/25/54/573052554.db2.gz QKFBYZSIWWCFDA-BQBZGAKWSA-N 1 3 142.202 -0.819 10 0 ABAEHO C[C@H](O)C[C@H]1CNCC[C@@H]1[NH3+] 259599097 573053214 /nfs/dbraw/zinc/05/32/14/573053214.db2.gz CZZWLIWTMRQJJQ-FXQIFTODSA-N 1 3 158.245 -0.306 10 0 ABAEHO C[C@H](O)C[C@H]1C[NH2+]CC[C@@H]1N 259599097 573053221 /nfs/dbraw/zinc/05/32/21/573053221.db2.gz CZZWLIWTMRQJJQ-FXQIFTODSA-N 1 3 158.245 -0.306 10 0 ABAEHO Cn1cc[n+](CCN)c1 114038733 573053536 /nfs/dbraw/zinc/05/35/36/573053536.db2.gz MYAMOPCMECONHD-UHFFFAOYSA-N 1 3 126.183 -0.729 10 0 ABAEHO C[C@H](O)C[C@H]1CNCC[C@H]1[NH3+] 259599082 573054681 /nfs/dbraw/zinc/05/46/81/573054681.db2.gz CZZWLIWTMRQJJQ-BIIVOSGPSA-N 1 3 158.245 -0.306 10 0 ABAEHO C[C@H](O)C[C@H]1C[NH2+]CC[C@H]1N 259599082 573054683 /nfs/dbraw/zinc/05/46/83/573054683.db2.gz CZZWLIWTMRQJJQ-BIIVOSGPSA-N 1 3 158.245 -0.306 10 0 ABAEHO N[C@H]1C[C@H]2C[NH2+]C[C@@H]12 104597238 573055808 /nfs/dbraw/zinc/05/58/08/573055808.db2.gz OQKBLBZCSUDXFC-JKUQZMGJSA-N 1 3 112.176 -0.447 10 0 ABAEHO C[C@H](O)C[C@@H]1CNCC[C@H]1[NH3+] 259599130 573055891 /nfs/dbraw/zinc/05/58/91/573055891.db2.gz CZZWLIWTMRQJJQ-XLPZGREQSA-N 1 3 158.245 -0.306 10 0 ABAEHO C[C@H](O)C[C@@H]1C[NH2+]CC[C@H]1N 259599130 573055898 /nfs/dbraw/zinc/05/58/98/573055898.db2.gz CZZWLIWTMRQJJQ-XLPZGREQSA-N 1 3 158.245 -0.306 10 0 ABAEHO N[C@]12C[C@H]1C[C@@H]1C[NH2+]C[C@@H]12 104600114 573055998 /nfs/dbraw/zinc/05/59/98/573055998.db2.gz GXLCFBWLUVYDPE-OOJXKGFFSA-N 1 3 138.214 -0.057 10 0 ABAEHO CC[C@@H](N)C(N)[C@H]([NH3+])CC 104597154 573056095 /nfs/dbraw/zinc/05/60/95/573056095.db2.gz VGKRXOJLCYOLFZ-PHDIDXHHSA-N 1 3 145.250 -0.212 10 0 ABAEHO CC[C@H](N)C(N)[C@@H]([NH3+])CC 104597158 573059156 /nfs/dbraw/zinc/05/91/56/573059156.db2.gz VGKRXOJLCYOLFZ-WDSKDSINSA-N 1 3 145.250 -0.212 10 0 ABAEHO CC[C@@H]1CN(CC[NH3+])CCN1C 82477428 573060547 /nfs/dbraw/zinc/06/05/47/573060547.db2.gz CYGASARENMSGKQ-SECBINFHSA-N 1 3 171.288 -0.029 10 0 ABAEHO C[C@H](C[NH3+])NCC1(O)CCC1 235449891 573060698 /nfs/dbraw/zinc/06/06/98/573060698.db2.gz XNJGKOCKVHZLNE-SSDOTTSWSA-N 1 3 158.245 -0.162 10 0 ABAEHO N[C@@H]1CCC[C@H]([NH3+])[C@H]1O 104602249 573061242 /nfs/dbraw/zinc/06/12/42/573061242.db2.gz UMYKAUNFOBJNDV-FMCRUOTFSA-N 1 3 130.191 -0.814 10 0 ABAEHO N[C@H]1CCC[C@@H]([NH3+])[C@@H]1O 104602249 573061248 /nfs/dbraw/zinc/06/12/48/573061248.db2.gz UMYKAUNFOBJNDV-FMCRUOTFSA-N 1 3 130.191 -0.814 10 0 ABAEHO CN(C)CCN1C[C@@H]2CC[C@H](C1)[NH2+]2 224689071 573061808 /nfs/dbraw/zinc/06/18/08/573061808.db2.gz QGMFQTZFOJPRTM-AOOOYVTPSA-N 1 3 183.299 -0.016 10 0 ABAEHO CNC(=[NH2+])CC1=NCCN1 104602367 573061998 /nfs/dbraw/zinc/06/19/98/573061998.db2.gz MRJJXNGHCHQKEX-UHFFFAOYSA-N 1 3 140.190 -0.425 10 0 ABAEHO CC(C)(N)[C@]1(O)CC[NH2+]C1 258474797 573062456 /nfs/dbraw/zinc/06/24/56/573062456.db2.gz IRJNGMCMBMRYFS-ZETCQYMHSA-N 1 3 144.218 -0.552 10 0 ABAEHO C[C@@H](C[NH3+])N1CCN(C)[C@H](C)C1 82477451 573062581 /nfs/dbraw/zinc/06/25/81/573062581.db2.gz XUYZBTITTQBTMN-DTWKUNHWSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H](O)CCCNCC[NH3+] 104602131 573063740 /nfs/dbraw/zinc/06/37/40/573063740.db2.gz CJUJJDZMRYLSNL-SSDOTTSWSA-N 1 3 146.234 -0.304 10 0 ABAEHO C[NH2+]CCN1CCN(C)[C@@H](C)C1 82477798 573064210 /nfs/dbraw/zinc/06/42/10/573064210.db2.gz QCSAKBWIABLCQQ-VIFPVBQESA-N 1 3 171.288 -0.158 10 0 ABAEHO N=C1CCNC2=[NH+]CCN12 104606922 573064999 /nfs/dbraw/zinc/06/49/99/573064999.db2.gz YLXLLKQDXBDKGB-UHFFFAOYSA-N 1 3 138.174 -0.371 10 0 ABAEHO C[C@@H](C[NH3+])NC(=O)[C@@](C)(N)C1CC1 308495254 573065102 /nfs/dbraw/zinc/06/51/02/573065102.db2.gz BSGNDNBAKNHLNM-RCOVLWMOSA-N 1 3 185.271 -0.423 10 0 ABAEHO C[NH2+]CCN1CCN(C)[C@H](C)C1 82477797 573065181 /nfs/dbraw/zinc/06/51/81/573065181.db2.gz QCSAKBWIABLCQQ-SECBINFHSA-N 1 3 171.288 -0.158 10 0 ABAEHO CCO[C@@H]1CC[C@H]([NH3+])[C@@H](CN)O1 238264615 573065239 /nfs/dbraw/zinc/06/52/39/573065239.db2.gz BPNDEUNXWJXTJM-RNJXMRFFSA-N 1 3 174.244 -0.186 10 0 ABAEHO CCO[C@@H]1CC[C@H](N)[C@@H](C[NH3+])O1 238264615 573065244 /nfs/dbraw/zinc/06/52/44/573065244.db2.gz BPNDEUNXWJXTJM-RNJXMRFFSA-N 1 3 174.244 -0.186 10 0 ABAEHO C[C@H]1CN([C@@H](C)C[NH3+])CCN1C 82477452 573065965 /nfs/dbraw/zinc/06/59/65/573065965.db2.gz XUYZBTITTQBTMN-IUCAKERBSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H]1CN[C@H]2C[NH2+]C[C@H]12 104608937 573066789 /nfs/dbraw/zinc/06/67/89/573066789.db2.gz ZJUCOCSYMWOBPJ-QYNIQEEDSA-N 1 3 126.203 -0.186 10 0 ABAEHO C[C@@H]1CN[C@@H]2C[NH2+]C[C@H]12 104608948 573068011 /nfs/dbraw/zinc/06/80/11/573068011.db2.gz ZJUCOCSYMWOBPJ-FSDSQADBSA-N 1 3 126.203 -0.186 10 0 ABAEHO CCNC(=O)CN(C)CCCC[NH3+] 49726104 573068094 /nfs/dbraw/zinc/06/80/94/573068094.db2.gz ZSEWOBCFNAKCDE-UHFFFAOYSA-N 1 3 187.287 -0.207 10 0 ABAEHO [NH3+]C[C@@]1(CO)CCCNC1 259321799 573068154 /nfs/dbraw/zinc/06/81/54/573068154.db2.gz ODULLEVSOCMVFK-ZETCQYMHSA-N 1 3 144.218 -0.693 10 0 ABAEHO C[C@@H]1CN(CCC(N)=[NH2+])CCN1C 82483811 573068161 /nfs/dbraw/zinc/06/81/61/573068161.db2.gz UYILMMOGQSUUQE-MRVPVSSYSA-N 1 3 184.287 -0.052 10 0 ABAEHO CC[C@H]1CN(CC(N)=[NH2+])CCN1C 82483837 573068611 /nfs/dbraw/zinc/06/86/11/573068611.db2.gz IEMPGZVOQOBIDP-QMMMGPOBSA-N 1 3 184.287 -0.052 10 0 ABAEHO CCOC(=O)[C@H]1C[NH2+]CC[C@H]1N 238265937 573068734 /nfs/dbraw/zinc/06/87/34/573068734.db2.gz HKEWICXRVBJICL-NKWVEPMBSA-N 1 3 172.228 -0.514 10 0 ABAEHO [NH3+][C@H]1[C@@H]2CN(CCCO)C[C@H]12 259321832 573069002 /nfs/dbraw/zinc/06/90/02/573069002.db2.gz OEQOQOYENMBKBM-JIGDXULJSA-N 1 3 156.229 -0.742 10 0 ABAEHO N[C@H]1[C@@H]2C[N@H+](CCCO)C[C@H]12 259321832 573069007 /nfs/dbraw/zinc/06/90/07/573069007.db2.gz OEQOQOYENMBKBM-JIGDXULJSA-N 1 3 156.229 -0.742 10 0 ABAEHO N[C@H]1[C@@H]2C[N@@H+](CCCO)C[C@H]12 259321832 573069018 /nfs/dbraw/zinc/06/90/18/573069018.db2.gz OEQOQOYENMBKBM-JIGDXULJSA-N 1 3 156.229 -0.742 10 0 ABAEHO C[C@@H]1NC[C@@H]2CC[NH2+][C@@H]21 104608961 573070548 /nfs/dbraw/zinc/07/05/48/573070548.db2.gz COKJBXKBCXZTKY-LYFYHCNISA-N 1 3 126.203 -0.044 10 0 ABAEHO C[C@@H]1[NH2+]C[C@@H]2CCN[C@@H]21 104608961 573070555 /nfs/dbraw/zinc/07/05/55/573070555.db2.gz COKJBXKBCXZTKY-LYFYHCNISA-N 1 3 126.203 -0.044 10 0 ABAEHO [NH3+]C[C@]1(CO)CCCNC1 259321797 573070362 /nfs/dbraw/zinc/07/03/62/573070362.db2.gz ODULLEVSOCMVFK-SSDOTTSWSA-N 1 3 144.218 -0.693 10 0 ABAEHO C[NH2+]C[C@H]1CC[C@@H](CO)N1 104615041 573072468 /nfs/dbraw/zinc/07/24/68/573072468.db2.gz LWTGYGJLWQXZQA-RQJHMYQMSA-N 1 3 144.218 -0.681 10 0 ABAEHO CC[C@@H]1CN(CC(N)=[NH2+])CCN1C 82483836 573072775 /nfs/dbraw/zinc/07/27/75/573072775.db2.gz IEMPGZVOQOBIDP-MRVPVSSYSA-N 1 3 184.287 -0.052 10 0 ABAEHO C[C@H](CO)CN[C@@H](C)C[NH3+] 235457133 573073298 /nfs/dbraw/zinc/07/32/98/573073298.db2.gz GSWDTSQGDBFFDW-BQBZGAKWSA-N 1 3 146.234 -0.448 10 0 ABAEHO C[NH2+]C[C@@H]1CC[C@@H](CO)N1 104615038 573073421 /nfs/dbraw/zinc/07/34/21/573073421.db2.gz LWTGYGJLWQXZQA-BQBZGAKWSA-N 1 3 144.218 -0.681 10 0 ABAEHO C[NH2+]C[C@@H]1CC[C@H](CO)N1 104615031 573073709 /nfs/dbraw/zinc/07/37/09/573073709.db2.gz LWTGYGJLWQXZQA-NKWVEPMBSA-N 1 3 144.218 -0.681 10 0 ABAEHO CN1CCN(CC(N)=[NH2+])CC1(C)C 82483854 573074035 /nfs/dbraw/zinc/07/40/35/573074035.db2.gz HKJQDJOJPLYVRD-UHFFFAOYSA-N 1 3 184.287 -0.052 10 0 ABAEHO CC[C@H]1[NH+]=C(C)C=C(N)C1(CN)CN 238268564 573074276 /nfs/dbraw/zinc/07/42/76/573074276.db2.gz VCANWHLNRJQMSY-SECBINFHSA-N 1 3 196.298 -0.014 10 0 ABAEHO C[C@H]1CN(CCC(N)=[NH2+])CCN1C 82483812 573074612 /nfs/dbraw/zinc/07/46/12/573074612.db2.gz UYILMMOGQSUUQE-QMMMGPOBSA-N 1 3 184.287 -0.052 10 0 ABAEHO CCN1CCN(CC(N)=[NH2+])C[C@@H]1C 82483825 573075378 /nfs/dbraw/zinc/07/53/78/573075378.db2.gz OIRHJRGOWSFOIY-QMMMGPOBSA-N 1 3 184.287 -0.052 10 0 ABAEHO C[NH2+]C[C@H]1CC[C@H](CO)N1 104615035 573075388 /nfs/dbraw/zinc/07/53/88/573075388.db2.gz LWTGYGJLWQXZQA-RNFRBKRXSA-N 1 3 144.218 -0.681 10 0 ABAEHO C[C@H](C[NH3+])CN(C)C[C@H]1CCC(=O)N1 308490862 573076949 /nfs/dbraw/zinc/07/69/49/573076949.db2.gz QQYPOGDHCYSTJG-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@H](CO)CN[C@H](C)C[NH3+] 235459184 573077968 /nfs/dbraw/zinc/07/79/68/573077968.db2.gz GSWDTSQGDBFFDW-NKWVEPMBSA-N 1 3 146.234 -0.448 10 0 ABAEHO C[C@@H](CO)N[C@H](C)C[NH3+] 235458680 573079017 /nfs/dbraw/zinc/07/90/17/573079017.db2.gz RFZLAVYWBSCDON-RITPCOANSA-N 1 3 132.207 -0.696 10 0 ABAEHO C[C@@H](C[NH3+])CN(C)C[C@@H]1CCC(=O)N1 308490861 573079921 /nfs/dbraw/zinc/07/99/21/573079921.db2.gz QQYPOGDHCYSTJG-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO O=C1CC[C@H]([NH2+]C2CCNCC2)CN1 82515170 573081633 /nfs/dbraw/zinc/08/16/33/573081633.db2.gz YOVNQTFZZMVEML-VIFPVBQESA-N 1 3 197.282 -0.393 10 0 ABAEHO C[C@@H](C[NH3+])CN(C)C[C@H]1CCC(=O)N1 308490860 573081691 /nfs/dbraw/zinc/08/16/91/573081691.db2.gz QQYPOGDHCYSTJG-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO CO[C@H]1C[C@H](CO)N(CCC[NH3+])C1 308253302 573082392 /nfs/dbraw/zinc/08/23/92/573082392.db2.gz HBOJWCWAIONDAT-BDAKNGLRSA-N 1 3 188.271 -0.583 10 0 ABAEHO O=C1CC[C@@H]([NH2+]C2CCNCC2)CN1 82515169 573082511 /nfs/dbraw/zinc/08/25/11/573082511.db2.gz YOVNQTFZZMVEML-SECBINFHSA-N 1 3 197.282 -0.393 10 0 ABAEHO C1=CCN(CCN2CC[NH2+]CC2)C1 114457012 573082906 /nfs/dbraw/zinc/08/29/06/573082906.db2.gz HCVXRFROIIKKMF-UHFFFAOYSA-N 1 3 181.283 -0.237 10 0 ABAEHO CO[C@H]1C[C@@H](CO)N(CCC[NH3+])C1 308253306 573086104 /nfs/dbraw/zinc/08/61/04/573086104.db2.gz HBOJWCWAIONDAT-IUCAKERBSA-N 1 3 188.271 -0.583 10 0 ABAEHO C[C@@H]1CC[C@@H](N[C@H](C[NH3+])CC(N)=O)C1 128678790 573087411 /nfs/dbraw/zinc/08/74/11/573087411.db2.gz HDKPTBCYNXFZMF-HLTSFMKQSA-N 1 3 199.298 -0.033 10 0 ABAEHO CN[C@H](CC[NH2+]C)[C@H](C)O 104625007 573088758 /nfs/dbraw/zinc/08/87/58/573088758.db2.gz BJEZYSYVFZYFRG-NKWVEPMBSA-N 1 3 146.234 -0.435 10 0 ABAEHO CNCC[C@@H]([NH2+]C)[C@H](C)O 104625007 573088785 /nfs/dbraw/zinc/08/87/85/573088785.db2.gz BJEZYSYVFZYFRG-NKWVEPMBSA-N 1 3 146.234 -0.435 10 0 ABAEHO C[C@@H](CNC(=O)[C@@H](C)N)C[NH+](C)C 308258468 573090154 /nfs/dbraw/zinc/09/01/54/573090154.db2.gz LDUGTYCXYXAUBL-JGVFFNPUSA-N 1 3 187.287 -0.353 10 0 ABAEHO COC(=O)[C@]12CCN(C)[C@H]1CC[NH2+]C2 215523711 573090389 /nfs/dbraw/zinc/09/03/89/573090389.db2.gz PAXJVBLDWPZLEH-WPRPVWTQSA-N 1 3 198.266 -0.157 10 0 ABAEHO CNCC[C@@H]([NH2+]C)[C@@H](C)O 104625010 573091649 /nfs/dbraw/zinc/09/16/49/573091649.db2.gz BJEZYSYVFZYFRG-RNFRBKRXSA-N 1 3 146.234 -0.435 10 0 ABAEHO CN[C@H](CC[NH2+]C)[C@@H](C)O 104625010 573091643 /nfs/dbraw/zinc/09/16/43/573091643.db2.gz BJEZYSYVFZYFRG-RNFRBKRXSA-N 1 3 146.234 -0.435 10 0 ABAEHO COC(=O)[C@@]12CCN(C)[C@H]1CC[NH2+]C2 215523663 573091820 /nfs/dbraw/zinc/09/18/20/573091820.db2.gz PAXJVBLDWPZLEH-WCBMZHEXSA-N 1 3 198.266 -0.157 10 0 ABAEHO CC[NH2+]CC[C@H]1CNCCO1 85621136 573091952 /nfs/dbraw/zinc/09/19/52/573091952.db2.gz MBKXRUFTFOVPMD-QMMMGPOBSA-N 1 3 158.245 -0.026 10 0 ABAEHO CN(C)CCN(C)C1C[NH2+]C1 82541725 573092055 /nfs/dbraw/zinc/09/20/55/573092055.db2.gz GZRKCBXBLFCNNJ-UHFFFAOYSA-N 1 3 157.261 -0.548 10 0 ABAEHO C[C@H](CO)CNCC[NH3+] 114527124 573092137 /nfs/dbraw/zinc/09/21/37/573092137.db2.gz LFYDTFISMGYCRC-LURJTMIESA-N 1 3 132.207 -0.837 10 0 ABAEHO C[C@@H](CNC(=O)[C@H](C)N)C[NH+](C)C 308258472 573092195 /nfs/dbraw/zinc/09/21/95/573092195.db2.gz LDUGTYCXYXAUBL-YUMQZZPRSA-N 1 3 187.287 -0.353 10 0 ABAEHO C[C@@H](CO)CNCC[NH3+] 114527121 573092833 /nfs/dbraw/zinc/09/28/33/573092833.db2.gz LFYDTFISMGYCRC-ZCFIWIBFSA-N 1 3 132.207 -0.837 10 0 ABAEHO [NH3+][C@H](CO)CN1CC[C@@H](N2CCC2)C1 215065074 573093294 /nfs/dbraw/zinc/09/32/94/573093294.db2.gz ZBGFMZBVOFBWNQ-VHSXEESVSA-N 1 3 199.298 -0.914 10 0 ABAEHO C[C@@H]([NH3+])CN(C)CCN(C)C 82540896 573093786 /nfs/dbraw/zinc/09/37/86/573093786.db2.gz MSMSBFRZTADTPI-MRVPVSSYSA-N 1 3 159.277 -0.173 10 0 ABAEHO [NH3+][C@H](CO)CN1CC[C@H](N2CCC2)C1 215065123 573093856 /nfs/dbraw/zinc/09/38/56/573093856.db2.gz ZBGFMZBVOFBWNQ-UWVGGRQHSA-N 1 3 199.298 -0.914 10 0 ABAEHO CCNCC(O)C[NH2+]CC 104628055 573094628 /nfs/dbraw/zinc/09/46/28/573094628.db2.gz CYCDZTCWLSYBDC-UHFFFAOYSA-N 1 3 146.234 -0.434 10 0 ABAEHO CC[NH2+]CC[C@@H]1CNCCO1 85621135 573095866 /nfs/dbraw/zinc/09/58/66/573095866.db2.gz MBKXRUFTFOVPMD-MRVPVSSYSA-N 1 3 158.245 -0.026 10 0 ABAEHO C[C@H](C[NH3+])N[C@H](C)CO 235461552 573103491 /nfs/dbraw/zinc/10/34/91/573103491.db2.gz RFZLAVYWBSCDON-PHDIDXHHSA-N 1 3 132.207 -0.696 10 0 ABAEHO NCC(=CF)C[NH3+] 104639164 573104065 /nfs/dbraw/zinc/10/40/65/573104065.db2.gz MOKUPWHEJFDEGB-UHFFFAOYSA-N 1 3 104.128 -0.243 10 0 ABAEHO CC[C@@H]1[NH+]=C(C)C=C(N)C1(CN)CN 238285005 573106771 /nfs/dbraw/zinc/10/67/71/573106771.db2.gz VCANWHLNRJQMSY-VIFPVBQESA-N 1 3 196.298 -0.014 10 0 ABAEHO C[NH2+]CCC(=O)N(C)CCN(C)C 77273871 573107181 /nfs/dbraw/zinc/10/71/81/573107181.db2.gz ARAQZLUSIYBIOI-UHFFFAOYSA-N 1 3 187.287 -0.384 10 0 ABAEHO CC(C)CNC[C@]1(O)CC[NH2+]C1 257942118 573107868 /nfs/dbraw/zinc/10/78/68/573107868.db2.gz VFAKTUDXUFCHJM-VIFPVBQESA-N 1 3 172.272 -0.044 10 0 ABAEHO N[C@H](C[NH3+])[C@H]1CCCOC1 82581344 573108075 /nfs/dbraw/zinc/10/80/75/573108075.db2.gz OVWVTCZUWVCAPG-NKWVEPMBSA-N 1 3 144.218 -0.301 10 0 ABAEHO COC(=O)CC[C@@H](N)C[NH3+] 104643302 573108403 /nfs/dbraw/zinc/10/84/03/573108403.db2.gz VXNRJKLTKUZFIM-RXMQYKEDSA-N 1 3 146.190 -0.774 10 0 ABAEHO COC(=O)CC[C@H](N)C[NH3+] 104643297 573108760 /nfs/dbraw/zinc/10/87/60/573108760.db2.gz VXNRJKLTKUZFIM-YFKPBYRVSA-N 1 3 146.190 -0.774 10 0 ABAEHO N[C@@H](C[NH3+])[C@@H]1CCCOC1 82581347 573109042 /nfs/dbraw/zinc/10/90/42/573109042.db2.gz OVWVTCZUWVCAPG-RQJHMYQMSA-N 1 3 144.218 -0.301 10 0 ABAEHO CN(C)CCN(C)C(=O)CCC[NH3+] 77273854 573109693 /nfs/dbraw/zinc/10/96/93/573109693.db2.gz KSBCNKIRMIHCSA-UHFFFAOYSA-N 1 3 187.287 -0.255 10 0 ABAEHO C[C@H](N)C(=O)CC[NH3+] 104640493 573109841 /nfs/dbraw/zinc/10/98/41/573109841.db2.gz JIZNFRPSBHXXMD-BYPYZUCNSA-N 1 3 116.164 -0.749 10 0 ABAEHO CCCC(CN)(C[NH3+])CO 104640546 573110385 /nfs/dbraw/zinc/11/03/85/573110385.db2.gz UIWFZTTVBSOTNW-UHFFFAOYSA-N 1 3 146.234 -0.317 10 0 ABAEHO CNCC(=O)NC[C@H](C)C[NH+](C)C 308262912 573110597 /nfs/dbraw/zinc/11/05/97/573110597.db2.gz NONZYZSYFUCOFH-QMMMGPOBSA-N 1 3 187.287 -0.480 10 0 ABAEHO 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157.261 -0.515 10 0 ABAEHO CN(C)C[C@@H](N)[C@H]1CC[NH2+]C1 257953935 573113440 /nfs/dbraw/zinc/11/34/40/573113440.db2.gz ARHDDFMEPNVLFX-JGVFFNPUSA-N 1 3 157.261 -0.515 10 0 ABAEHO NC(=O)CCN1C[C@H]2C[NH2+]C[C@@H]2C1 88287380 573113982 /nfs/dbraw/zinc/11/39/82/573113982.db2.gz FNWOYYLRZHCJBF-HTQZYQBOSA-N 1 3 183.255 -0.987 10 0 ABAEHO CN(C)C[C@@H](N)[C@@H]1CC[NH2+]C1 257953934 573115985 /nfs/dbraw/zinc/11/59/85/573115985.db2.gz ARHDDFMEPNVLFX-HTQZYQBOSA-N 1 3 157.261 -0.515 10 0 ABAEHO NC(=O)CCN1C[C@@H]2C[NH2+]C[C@H]2C1 88287378 573116574 /nfs/dbraw/zinc/11/65/74/573116574.db2.gz FNWOYYLRZHCJBF-YUMQZZPRSA-N 1 3 183.255 -0.987 10 0 ABAEHO CN(C)C[C@H](N)[C@@H]1CC[NH2+]C1 257953937 573116665 /nfs/dbraw/zinc/11/66/65/573116665.db2.gz ARHDDFMEPNVLFX-SFYZADRCSA-N 1 3 157.261 -0.515 10 0 ABAEHO NC(=O)CCN1C[C@@H]2C[NH2+]C[C@@H]2C1 88287375 573117656 /nfs/dbraw/zinc/11/76/56/573117656.db2.gz FNWOYYLRZHCJBF-OCAPTIKFSA-N 1 3 183.255 -0.987 10 0 ABAEHO CC(C)([NH3+])[C@]1(O)CCCNC1 258530816 573117482 /nfs/dbraw/zinc/11/74/82/573117482.db2.gz NIQVDWFPCYCMME-QMMMGPOBSA-N 1 3 158.245 -0.162 10 0 ABAEHO [NH3+]C[C@@H]1COC(=O)N1[C@H]1CCCCN1 257945402 573117893 /nfs/dbraw/zinc/11/78/93/573117893.db2.gz BXJOJQUVJQUWBB-SFYZADRCSA-N 1 3 199.254 -0.135 10 0 ABAEHO [NH3+]C[C@H]1COC(=O)N1[C@H]1CCCCN1 257945403 573117988 /nfs/dbraw/zinc/11/79/88/573117988.db2.gz BXJOJQUVJQUWBB-YUMQZZPRSA-N 1 3 199.254 -0.135 10 0 ABAEHO [NH3+]C[C@@H]1COC(=O)N1[C@@H]1CCCCN1 257945400 573118342 /nfs/dbraw/zinc/11/83/42/573118342.db2.gz BXJOJQUVJQUWBB-HTQZYQBOSA-N 1 3 199.254 -0.135 10 0 ABAEHO C[C@@H]([NH3+])[C@H](C)CN 104648719 573118355 /nfs/dbraw/zinc/11/83/55/573118355.db2.gz STLSOFAFTXCYOU-RFZPGFLSSA-N 1 3 102.181 -0.072 10 0 ABAEHO C[C@H]([NH3+])[C@H](C)CN 104648728 573119126 /nfs/dbraw/zinc/11/91/26/573119126.db2.gz STLSOFAFTXCYOU-UHNVWZDZSA-N 1 3 102.181 -0.072 10 0 ABAEHO C[C@H]([NH3+])[C@@H](C)CN 104648724 573119339 /nfs/dbraw/zinc/11/93/39/573119339.db2.gz STLSOFAFTXCYOU-WHFBIAKZSA-N 1 3 102.181 -0.072 10 0 ABAEHO NCC[C@H]1CC[NH2+]1 104648415 573120082 /nfs/dbraw/zinc/12/00/82/573120082.db2.gz CXFMPXNUFJQZNT-YFKPBYRVSA-N 1 3 100.165 -0.303 10 0 ABAEHO C[C@@H](CN)[C@@H](C)[NH3+] 104648717 573120203 /nfs/dbraw/zinc/12/02/03/573120203.db2.gz STLSOFAFTXCYOU-CRCLSJGQSA-N 1 3 102.181 -0.072 10 0 ABAEHO C[C@H]1CNC[C@@H](C)N1C(=O)C1C[NH2+]C1 306538399 573120256 /nfs/dbraw/zinc/12/02/56/573120256.db2.gz MIDCLYAIIODXPG-OCAPTIKFSA-N 1 3 197.282 -0.585 10 0 ABAEHO CN(C)CCN1CC([NH3+])C1 82595703 573120971 /nfs/dbraw/zinc/12/09/71/573120971.db2.gz PSIUHVNHCIAPAR-UHFFFAOYSA-N 1 3 143.234 -0.809 10 0 ABAEHO CO[C@H]1C[C@H]([NH3+])[C@@H](CN)O1 104654525 573124508 /nfs/dbraw/zinc/12/45/08/573124508.db2.gz WQMISXRQMWWXKU-KVQBGUIXSA-N 1 3 146.190 -0.966 10 0 ABAEHO CO[C@H]1C[C@H](N)[C@@H](C[NH3+])O1 104654525 573124511 /nfs/dbraw/zinc/12/45/11/573124511.db2.gz WQMISXRQMWWXKU-KVQBGUIXSA-N 1 3 146.190 -0.966 10 0 ABAEHO Cn1nc(CN)c2c1C[N@H+](C)CC2 257949297 573125690 /nfs/dbraw/zinc/12/56/90/573125690.db2.gz VYTDWMUMUIOSEJ-UHFFFAOYSA-N 1 3 180.255 -0.133 10 0 ABAEHO Cn1nc(CN)c2c1C[N@@H+](C)CC2 257949297 573125695 /nfs/dbraw/zinc/12/56/95/573125695.db2.gz VYTDWMUMUIOSEJ-UHFFFAOYSA-N 1 3 180.255 -0.133 10 0 ABAEHO CO[C@@H]1C[C@H]([NH3+])[C@@H](CN)O1 104654520 573126151 /nfs/dbraw/zinc/12/61/51/573126151.db2.gz WQMISXRQMWWXKU-JKUQZMGJSA-N 1 3 146.190 -0.966 10 0 ABAEHO CO[C@@H]1C[C@H](N)[C@@H](C[NH3+])O1 104654520 573126157 /nfs/dbraw/zinc/12/61/57/573126157.db2.gz WQMISXRQMWWXKU-JKUQZMGJSA-N 1 3 146.190 -0.966 10 0 ABAEHO N[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C[NH3+] 104658473 573129690 /nfs/dbraw/zinc/12/96/90/573129690.db2.gz PTOUHLZIXLFYRU-MVIOUDGNSA-N 1 3 140.186 -0.774 10 0 ABAEHO C[N@@H+]1CCC[C@@H]1[C@@H](O)CN 104656821 573131641 /nfs/dbraw/zinc/13/16/41/573131641.db2.gz OQLAZHBKQWGUQM-RQJHMYQMSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@H+]1CCC[C@@H]1[C@@H](O)CN 104656821 573131648 /nfs/dbraw/zinc/13/16/48/573131648.db2.gz OQLAZHBKQWGUQM-RQJHMYQMSA-N 1 3 144.218 -0.600 10 0 ABAEHO CN1CCC[C@@H]1[C@@H](O)C[NH3+] 104656821 573131655 /nfs/dbraw/zinc/13/16/55/573131655.db2.gz OQLAZHBKQWGUQM-RQJHMYQMSA-N 1 3 144.218 -0.600 10 0 ABAEHO CCN(CC)C1(CN)C[NH2+]C1 258532731 573132474 /nfs/dbraw/zinc/13/24/74/573132474.db2.gz NNXPOGGWNCEBFM-UHFFFAOYSA-N 1 3 157.261 -0.371 10 0 ABAEHO CN[C@@H](C)N1CC[NH2+]CC1 114866115 573134608 /nfs/dbraw/zinc/13/46/08/573134608.db2.gz QGRAOLCIDTUJOS-SSDOTTSWSA-N 1 3 143.234 -0.543 10 0 ABAEHO CN(CCC(N)=O)C[C@H]1CCC[C@@H]1[NH3+] 689793135 573138343 /nfs/dbraw/zinc/13/83/43/573138343.db2.gz SQEZOIFVCMNFNM-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO CN(CCC(N)=O)C[C@@H]1CCC[C@H]1[NH3+] 689793136 573138766 /nfs/dbraw/zinc/13/87/66/573138766.db2.gz SQEZOIFVCMNFNM-DTWKUNHWSA-N 1 3 199.298 -0.079 10 0 ABAEHO CN(CCC(N)=O)C[C@H]1CCC[C@H]1[NH3+] 689793138 573138804 /nfs/dbraw/zinc/13/88/04/573138804.db2.gz SQEZOIFVCMNFNM-RKDXNWHRSA-N 1 3 199.298 -0.079 10 0 ABAEHO CN(CCC(N)=O)C[C@@H]1CCC[C@@H]1[NH3+] 689793137 573139333 /nfs/dbraw/zinc/13/93/33/573139333.db2.gz SQEZOIFVCMNFNM-IUCAKERBSA-N 1 3 199.298 -0.079 10 0 ABAEHO CN1CC[C@@](O)(C(C)(C)[NH3+])C1 258548059 573140143 /nfs/dbraw/zinc/14/01/43/573140143.db2.gz PCSCBDMITVFFJV-QMMMGPOBSA-N 1 3 158.245 -0.210 10 0 ABAEHO CN1C[C@H](C[NH3+])[C@@H](N(C)C)C1 238299504 573140241 /nfs/dbraw/zinc/14/02/41/573140241.db2.gz KMCWJFKSGKTSMB-YUMQZZPRSA-N 1 3 157.261 -0.563 10 0 ABAEHO COCCC(CN)C[NH3+] 257955553 573140758 /nfs/dbraw/zinc/14/07/58/573140758.db2.gz AVSVDTNMPWWGSK-UHFFFAOYSA-N 1 3 132.207 -0.444 10 0 ABAEHO CN1CC[C@](O)(C(C)(C)[NH3+])C1 258548054 573140908 /nfs/dbraw/zinc/14/09/08/573140908.db2.gz PCSCBDMITVFFJV-MRVPVSSYSA-N 1 3 158.245 -0.210 10 0 ABAEHO O=C(NC1C[NH2+]C1)N[C@@H]1CCCCN1 258546070 573141006 /nfs/dbraw/zinc/14/10/06/573141006.db2.gz OHFSGNYXLOPJFM-MRVPVSSYSA-N 1 3 198.270 -0.643 10 0 ABAEHO CC(C)NCN1CC[NH2+]CC1 258550039 573141899 /nfs/dbraw/zinc/14/18/99/573141899.db2.gz AIQJBUNWQZRZKD-UHFFFAOYSA-N 1 3 157.261 -0.153 10 0 ABAEHO C[C@H]([NH3+])C(=O)N1CCCN(C)C[C@H]1C 235492961 573142288 /nfs/dbraw/zinc/14/22/88/573142288.db2.gz SZDARWUYZYAATM-BDAKNGLRSA-N 1 3 199.298 -0.114 10 0 ABAEHO C[C@H]([NH3+])C(=O)N1CCCN(C)C[C@@H]1C 235492940 573143004 /nfs/dbraw/zinc/14/30/04/573143004.db2.gz SZDARWUYZYAATM-IUCAKERBSA-N 1 3 199.298 -0.114 10 0 ABAEHO N[C@@H](CO)CCNC1=[NH+]CCC1 215075451 573143113 /nfs/dbraw/zinc/14/31/13/573143113.db2.gz VXDAWRGWGKAOBM-SSDOTTSWSA-N 1 3 171.244 -0.522 10 0 ABAEHO O=C(NC1C[NH2+]C1)N[C@H]1CCCCN1 258546076 573143330 /nfs/dbraw/zinc/14/33/30/573143330.db2.gz OHFSGNYXLOPJFM-QMMMGPOBSA-N 1 3 198.270 -0.643 10 0 ABAEHO CN1C[C@H](C[NH3+])[C@H](N(C)C)C1 238289910 573144505 /nfs/dbraw/zinc/14/45/05/573144505.db2.gz KMCWJFKSGKTSMB-JGVFFNPUSA-N 1 3 157.261 -0.563 10 0 ABAEHO C[C@@H]([NH3+])C[C@@H]1CNCCO1 114981454 573144666 /nfs/dbraw/zinc/14/46/66/573144666.db2.gz YJQYMVBANFJICC-RNFRBKRXSA-N 1 3 144.218 -0.288 10 0 ABAEHO CN(C)CCNC(=O)[C@@H]1CC12C[NH2+]C2 308885184 573145692 /nfs/dbraw/zinc/14/56/92/573145692.db2.gz SHORCVTZJQYNCI-QMMMGPOBSA-N 1 3 197.282 -0.726 10 0 ABAEHO OC[C@H]1CNCC[C@H]1[NH+]1CCC1 114987412 573145785 /nfs/dbraw/zinc/14/57/85/573145785.db2.gz SDKMHFBRADIIMU-RKDXNWHRSA-N 1 3 170.256 -0.338 10 0 ABAEHO N[C@H](CO)CCNC1=[NH+]CCCC1 215075754 573145794 /nfs/dbraw/zinc/14/57/94/573145794.db2.gz VYXQCKGHSHCINW-QMMMGPOBSA-N 1 3 185.271 -0.132 10 0 ABAEHO N[C@@H](CO)CCNC1=[NH+]CCCC1 215075801 573146091 /nfs/dbraw/zinc/14/60/91/573146091.db2.gz VYXQCKGHSHCINW-MRVPVSSYSA-N 1 3 185.271 -0.132 10 0 ABAEHO N[C@H](CO)CCNC1=[NH+]CCC1 215075404 573146430 /nfs/dbraw/zinc/14/64/30/573146430.db2.gz VXDAWRGWGKAOBM-ZETCQYMHSA-N 1 3 171.244 -0.522 10 0 ABAEHO OC[C@H]1CNCC[C@@H]1[NH+]1CCC1 114987409 573146446 /nfs/dbraw/zinc/14/64/46/573146446.db2.gz SDKMHFBRADIIMU-BDAKNGLRSA-N 1 3 170.256 -0.338 10 0 ABAEHO CN(C)CCNC(=O)[C@H]1CC12C[NH2+]C2 308885183 573146561 /nfs/dbraw/zinc/14/65/61/573146561.db2.gz SHORCVTZJQYNCI-MRVPVSSYSA-N 1 3 197.282 -0.726 10 0 ABAEHO C[C@@H]([NH3+])[C@]1(O)CCCNC1 258481974 573147920 /nfs/dbraw/zinc/14/79/20/573147920.db2.gz JGOIFYFCRVUULS-RQJHMYQMSA-N 1 3 144.218 -0.552 10 0 ABAEHO C[C@@H](N)[C@]1(O)CCC[NH2+]C1 258481974 573147931 /nfs/dbraw/zinc/14/79/31/573147931.db2.gz JGOIFYFCRVUULS-RQJHMYQMSA-N 1 3 144.218 -0.552 10 0 ABAEHO OC[C@@H]1CNCC[C@@H]1[NH+]1CCC1 114987407 573147953 /nfs/dbraw/zinc/14/79/53/573147953.db2.gz SDKMHFBRADIIMU-IUCAKERBSA-N 1 3 170.256 -0.338 10 0 ABAEHO OC[C@@H]1CNCC[C@H]1[NH+]1CCC1 114987410 573148501 /nfs/dbraw/zinc/14/85/01/573148501.db2.gz SDKMHFBRADIIMU-DTWKUNHWSA-N 1 3 170.256 -0.338 10 0 ABAEHO CN1CCC[C@@H]2C(=O)N(CC[NH3+])C[C@@H]21 238292600 573149696 /nfs/dbraw/zinc/14/96/96/573149696.db2.gz JAXAVGXOFHBXIT-IUCAKERBSA-N 1 3 197.282 -0.502 10 0 ABAEHO C[C@H]([NH3+])[C@]1(O)CCCNC1 258481951 573149736 /nfs/dbraw/zinc/14/97/36/573149736.db2.gz JGOIFYFCRVUULS-BQBZGAKWSA-N 1 3 144.218 -0.552 10 0 ABAEHO C[C@H](N)[C@]1(O)CCC[NH2+]C1 258481951 573149741 /nfs/dbraw/zinc/14/97/41/573149741.db2.gz JGOIFYFCRVUULS-BQBZGAKWSA-N 1 3 144.218 -0.552 10 0 ABAEHO C[C@H]([NH3+])[C@@]1(O)CCCNC1 258481960 573152550 /nfs/dbraw/zinc/15/25/50/573152550.db2.gz JGOIFYFCRVUULS-NKWVEPMBSA-N 1 3 144.218 -0.552 10 0 ABAEHO C[C@H](N)[C@@]1(O)CCC[NH2+]C1 258481960 573152553 /nfs/dbraw/zinc/15/25/53/573152553.db2.gz JGOIFYFCRVUULS-NKWVEPMBSA-N 1 3 144.218 -0.552 10 0 ABAEHO C[C@@H](N)[C@@]1(O)CCC[NH2+]C1 258481968 573153524 /nfs/dbraw/zinc/15/35/24/573153524.db2.gz JGOIFYFCRVUULS-RNFRBKRXSA-N 1 3 144.218 -0.552 10 0 ABAEHO C[C@@H]([NH3+])[C@@]1(O)CCCNC1 258481968 573153519 /nfs/dbraw/zinc/15/35/19/573153519.db2.gz JGOIFYFCRVUULS-RNFRBKRXSA-N 1 3 144.218 -0.552 10 0 ABAEHO CN(C)[C@@H]1C[C@H]2CNCCC[N@@H+]2C1 238293701 573156781 /nfs/dbraw/zinc/15/67/81/573156781.db2.gz VBXWCHTYFPJJNP-VHSXEESVSA-N 1 3 183.299 -0.016 10 0 ABAEHO CN(C)[C@@H]1C[C@H]2CNCCC[N@H+]2C1 238293701 573156789 /nfs/dbraw/zinc/15/67/89/573156789.db2.gz VBXWCHTYFPJJNP-VHSXEESVSA-N 1 3 183.299 -0.016 10 0 ABAEHO CN1CC[C@@H](N(C)CCC(N)=[NH2+])C1 308283581 573157352 /nfs/dbraw/zinc/15/73/52/573157352.db2.gz ZANAIIPEDPWHLY-MRVPVSSYSA-N 1 3 184.287 -0.052 10 0 ABAEHO CN(C)[C@@H]1C[C@@H]2CNCCC[N@@H+]2C1 238293648 573158713 /nfs/dbraw/zinc/15/87/13/573158713.db2.gz VBXWCHTYFPJJNP-NXEZZACHSA-N 1 3 183.299 -0.016 10 0 ABAEHO CN(C)[C@@H]1C[C@@H]2CNCCC[N@H+]2C1 238293648 573158720 /nfs/dbraw/zinc/15/87/20/573158720.db2.gz VBXWCHTYFPJJNP-NXEZZACHSA-N 1 3 183.299 -0.016 10 0 ABAEHO C[C@H](O)[C@@H](C)[NH2+]CCCN 82707705 573163549 /nfs/dbraw/zinc/16/35/49/573163549.db2.gz BRNVGOOMMFROGT-RQJHMYQMSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@H](O)[C@@H](C)NCCC[NH3+] 82707705 573163557 /nfs/dbraw/zinc/16/35/57/573163557.db2.gz BRNVGOOMMFROGT-RQJHMYQMSA-N 1 3 146.234 -0.306 10 0 ABAEHO CN(C)CCC1=[NH+]N(C)CCN1 238296558 573164767 /nfs/dbraw/zinc/16/47/67/573164767.db2.gz JBVJLRPVWHTZFZ-UHFFFAOYSA-N 1 3 170.260 -0.213 10 0 ABAEHO C[C@H]([NH2+]CCCN)[C@@H](C)O 82707702 573165003 /nfs/dbraw/zinc/16/50/03/573165003.db2.gz BRNVGOOMMFROGT-NKWVEPMBSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@H](NCCC[NH3+])[C@@H](C)O 82707702 573165008 /nfs/dbraw/zinc/16/50/08/573165008.db2.gz BRNVGOOMMFROGT-NKWVEPMBSA-N 1 3 146.234 -0.306 10 0 ABAEHO CN(C)CCNc1cc(NN)[nH+]cn1 82707659 573166021 /nfs/dbraw/zinc/16/60/21/573166021.db2.gz KPEOOCJRQMIWPP-UHFFFAOYSA-N 1 3 196.258 -0.264 10 0 ABAEHO C[C@H](O)[C@H](C)[NH2+]CCCN 82707704 573167344 /nfs/dbraw/zinc/16/73/44/573167344.db2.gz BRNVGOOMMFROGT-BQBZGAKWSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@H](O)[C@H](C)NCCC[NH3+] 82707704 573167353 /nfs/dbraw/zinc/16/73/53/573167353.db2.gz BRNVGOOMMFROGT-BQBZGAKWSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@@H](O)[C@@H](C)[NH2+]CCCN 82707703 573167403 /nfs/dbraw/zinc/16/74/03/573167403.db2.gz BRNVGOOMMFROGT-RNFRBKRXSA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@@H](O)[C@@H](C)NCCC[NH3+] 82707703 573167407 /nfs/dbraw/zinc/16/74/07/573167407.db2.gz BRNVGOOMMFROGT-RNFRBKRXSA-N 1 3 146.234 -0.306 10 0 ABAEHO [NH3+]Cc1cn(CCN2CC=CC2)nn1 308511338 573167560 /nfs/dbraw/zinc/16/75/60/573167560.db2.gz JQWDRBRFJDKBHX-UHFFFAOYSA-N 1 3 193.254 -0.391 10 0 ABAEHO C[NH+](C)CCCCNC1(C(N)=O)CC1 308512049 573167673 /nfs/dbraw/zinc/16/76/73/573167673.db2.gz LGSRQYVHHUBNTB-UHFFFAOYSA-N 1 3 199.298 -0.064 10 0 ABAEHO CN[C@@H](N)C1CC[NH+](C)CC1 259352431 573170292 /nfs/dbraw/zinc/17/02/92/573170292.db2.gz JVAQOOUQNDBPGB-MRVPVSSYSA-N 1 3 157.261 -0.168 10 0 ABAEHO [NH3+][C@H]1CNCC[C@H]1CCO 259354172 573172205 /nfs/dbraw/zinc/17/22/05/573172205.db2.gz PUCTWSYLKCTBAF-BQBZGAKWSA-N 1 3 144.218 -0.694 10 0 ABAEHO C[C@H](N)C(=O)[C@@H]1CC[NH2+]C1 259353387 573174161 /nfs/dbraw/zinc/17/41/61/573174161.db2.gz PPHJHMMJIOOHJW-NTSWFWBYSA-N 1 3 142.202 -0.488 10 0 ABAEHO [NH3+][C@@H]1CNCC[C@H]1CCO 259354179 573174737 /nfs/dbraw/zinc/17/47/37/573174737.db2.gz PUCTWSYLKCTBAF-NKWVEPMBSA-N 1 3 144.218 -0.694 10 0 ABAEHO [NH3+]CC1(CNC2CC2)COC1 258567050 573174759 /nfs/dbraw/zinc/17/47/59/573174759.db2.gz CJJRFOREJHPXFP-UHFFFAOYSA-N 1 3 156.229 -0.286 10 0 ABAEHO C[C@H](N)C(=O)[C@H]1CC[NH2+]C1 259353417 573174888 /nfs/dbraw/zinc/17/48/88/573174888.db2.gz PPHJHMMJIOOHJW-WDSKDSINSA-N 1 3 142.202 -0.488 10 0 ABAEHO C[C@@H](N)C(=O)[C@@H]1CC[NH2+]C1 259353397 573175833 /nfs/dbraw/zinc/17/58/33/573175833.db2.gz PPHJHMMJIOOHJW-PHDIDXHHSA-N 1 3 142.202 -0.488 10 0 ABAEHO C[C@@H](N)C(=O)[C@H]1CC[NH2+]C1 259353406 573176014 /nfs/dbraw/zinc/17/60/14/573176014.db2.gz PPHJHMMJIOOHJW-RITPCOANSA-N 1 3 142.202 -0.488 10 0 ABAEHO C[C@H]1CN(C(=O)[C@@H](C)N)C[C@H]1[NH+](C)C 123779060 573178447 /nfs/dbraw/zinc/17/84/47/573178447.db2.gz LUIJTUJWVOLFIZ-DJLDLDEBSA-N 1 3 199.298 -0.258 10 0 ABAEHO C[C@H]1CN(C(=O)CN)C[C@H]1[NH+](C)C 123781970 573178616 /nfs/dbraw/zinc/17/86/16/573178616.db2.gz MMXCMUGYIIMGBW-JGVFFNPUSA-N 1 3 185.271 -0.646 10 0 ABAEHO C[C@@H]1CN(C(=O)CN)C[C@@H]1[NH+](C)C 123781281 573179145 /nfs/dbraw/zinc/17/91/45/573179145.db2.gz MMXCMUGYIIMGBW-SFYZADRCSA-N 1 3 185.271 -0.646 10 0 ABAEHO CN1CC[C@@H](NC(=O)CC(C)(C)[NH3+])C1 82772309 573180482 /nfs/dbraw/zinc/18/04/82/573180482.db2.gz AWLWBYRICYJXJB-MRVPVSSYSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@H]1CN(C(=O)CN)C[C@@H]1[NH+](C)C 123781506 573180285 /nfs/dbraw/zinc/18/02/85/573180285.db2.gz MMXCMUGYIIMGBW-YUMQZZPRSA-N 1 3 185.271 -0.646 10 0 ABAEHO [NH3+][C@@H]1CNCC[C@@H]1CCO 259357404 573180318 /nfs/dbraw/zinc/18/03/18/573180318.db2.gz PUCTWSYLKCTBAF-RNFRBKRXSA-N 1 3 144.218 -0.694 10 0 ABAEHO C[C@@H](N)C(=O)N1C[C@@H](C)[C@@H]([NH+](C)C)C1 123778422 573180372 /nfs/dbraw/zinc/18/03/72/573180372.db2.gz LUIJTUJWVOLFIZ-HLTSFMKQSA-N 1 3 199.298 -0.258 10 0 ABAEHO CN1CC[C@H](NC(=O)CC(C)(C)[NH3+])C1 82772310 573180974 /nfs/dbraw/zinc/18/09/74/573180974.db2.gz AWLWBYRICYJXJB-QMMMGPOBSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@@H]1CN(C(=O)CN)C[C@H]1[NH+](C)C 123781749 573181670 /nfs/dbraw/zinc/18/16/70/573181670.db2.gz MMXCMUGYIIMGBW-HTQZYQBOSA-N 1 3 185.271 -0.646 10 0 ABAEHO C[C@H]1CN(C(=O)[C@@H](C)N)C[C@@H]1[NH+](C)C 123778650 573182004 /nfs/dbraw/zinc/18/20/04/573182004.db2.gz LUIJTUJWVOLFIZ-YIZRAAEISA-N 1 3 199.298 -0.258 10 0 ABAEHO CN1CC[C@@H](CC[NH3+])[C@@H](O)C1 238305112 573182566 /nfs/dbraw/zinc/18/25/66/573182566.db2.gz SQFVLLFKSCTRRW-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@@H](N)C(=O)N1C[C@@H]([NH+](C)C)[C@H](C)C1 123778859 573182788 /nfs/dbraw/zinc/18/27/88/573182788.db2.gz LUIJTUJWVOLFIZ-IWSPIJDZSA-N 1 3 199.298 -0.258 10 0 ABAEHO [NH3+][C@H]1CNCC[C@@H]1CCO 259357410 573182789 /nfs/dbraw/zinc/18/27/89/573182789.db2.gz PUCTWSYLKCTBAF-RQJHMYQMSA-N 1 3 144.218 -0.694 10 0 ABAEHO CNC[C@@H]1CN(C)CC[C@@H]1[NH2+]C 238306380 573187856 /nfs/dbraw/zinc/18/78/56/573187856.db2.gz COYQIHXWZKDZAI-BDAKNGLRSA-N 1 3 171.288 -0.255 10 0 ABAEHO CCO[C@]1(CN)CC[NH2+]C1 258486050 573189583 /nfs/dbraw/zinc/18/95/83/573189583.db2.gz JQNGCVXSSYFLDG-ZETCQYMHSA-N 1 3 144.218 -0.286 10 0 ABAEHO CCO[C@@]1(CN)CC[NH2+]C1 258486048 573189664 /nfs/dbraw/zinc/18/96/64/573189664.db2.gz JQNGCVXSSYFLDG-SSDOTTSWSA-N 1 3 144.218 -0.286 10 0 ABAEHO CNC[C@@]1(CO)CC[NH2+]C1 104690457 573190809 /nfs/dbraw/zinc/19/08/09/573190809.db2.gz IIUJZRREJXOPQZ-ZETCQYMHSA-N 1 3 144.218 -0.822 10 0 ABAEHO C[NH2+]C[C@H]1CNCCCO1 104690154 573191951 /nfs/dbraw/zinc/19/19/51/573191951.db2.gz HIAUSVPXSFEIRA-ZETCQYMHSA-N 1 3 144.218 -0.416 10 0 ABAEHO CC(C)(N)C(=O)NCC[C@H]1CCC[NH2+]1 308851011 573192338 /nfs/dbraw/zinc/19/23/38/573192338.db2.gz RFIKBGPCPFXMKE-MRVPVSSYSA-N 1 3 199.298 -0.018 10 0 ABAEHO CN(C)[C@H]1C[C@H]2CNCCC[N@@H+]2C1 238302463 573194997 /nfs/dbraw/zinc/19/49/97/573194997.db2.gz VBXWCHTYFPJJNP-UWVGGRQHSA-N 1 3 183.299 -0.016 10 0 ABAEHO CN(C)[C@H]1C[C@H]2CNCCC[N@H+]2C1 238302463 573195002 /nfs/dbraw/zinc/19/50/02/573195002.db2.gz VBXWCHTYFPJJNP-UWVGGRQHSA-N 1 3 183.299 -0.016 10 0 ABAEHO CN(C)[C@H]1C[C@@H]2CNCCC[N@@H+]2C1 238302422 573196405 /nfs/dbraw/zinc/19/64/05/573196405.db2.gz VBXWCHTYFPJJNP-ZJUUUORDSA-N 1 3 183.299 -0.016 10 0 ABAEHO CN(C)[C@H]1C[C@@H]2CNCCC[N@H+]2C1 238302422 573196409 /nfs/dbraw/zinc/19/64/09/573196409.db2.gz VBXWCHTYFPJJNP-ZJUUUORDSA-N 1 3 183.299 -0.016 10 0 ABAEHO CNC(=O)[C@@H](N)C1CC[NH2+]CC1 238309877 573196912 /nfs/dbraw/zinc/19/69/12/573196912.db2.gz BRCZSZGUAIGDFM-ZETCQYMHSA-N 1 3 171.244 -0.941 10 0 ABAEHO CNC[C@@H](O)C[NH2+]C(C)C 104695868 573196956 /nfs/dbraw/zinc/19/69/56/573196956.db2.gz BWXVIXWZABPSJM-SSDOTTSWSA-N 1 3 146.234 -0.435 10 0 ABAEHO C[NH2+]C[C@@H](O)CNC(C)C 104695868 573196961 /nfs/dbraw/zinc/19/69/61/573196961.db2.gz BWXVIXWZABPSJM-SSDOTTSWSA-N 1 3 146.234 -0.435 10 0 ABAEHO CN1CC[C@@H]2C(=O)N(CC[NH3+])C[C@@H]21 238310515 573197267 /nfs/dbraw/zinc/19/72/67/573197267.db2.gz CYIUSAJUJHQKQA-YUMQZZPRSA-N 1 3 183.255 -0.892 10 0 ABAEHO N[C@H](C1CCOCC1)N1CC[NH2+]CC1 259365030 573198239 /nfs/dbraw/zinc/19/82/39/573198239.db2.gz KITVZALPKBLYJJ-JTQLQIEISA-N 1 3 199.298 -0.397 10 0 ABAEHO N[C@@H](C1CCOCC1)N1CC[NH2+]CC1 259365035 573198518 /nfs/dbraw/zinc/19/85/18/573198518.db2.gz KITVZALPKBLYJJ-SNVBAGLBSA-N 1 3 199.298 -0.397 10 0 ABAEHO CC[C@H]1CN(C)C[C@@H]2C[NH2+]CCN12 258484674 573201359 /nfs/dbraw/zinc/20/13/59/573201359.db2.gz AIUSLXMYWDXKDN-UWVGGRQHSA-N 1 3 183.299 -0.016 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@H]2NC=N[C@H]12 104696528 573201443 /nfs/dbraw/zinc/20/14/43/573201443.db2.gz UTAZWPOZZFBBHR-FSDSQADBSA-N 1 3 139.202 -0.406 10 0 ABAEHO CC[C@@H]1CN(C)C[C@@H]2C[NH2+]CCN21 258484679 573201918 /nfs/dbraw/zinc/20/19/18/573201918.db2.gz AIUSLXMYWDXKDN-ZJUUUORDSA-N 1 3 183.299 -0.016 10 0 ABAEHO CC[C@@H]1CN(C)C[C@H]2C[NH2+]CCN12 258484671 573204567 /nfs/dbraw/zinc/20/45/67/573204567.db2.gz AIUSLXMYWDXKDN-NXEZZACHSA-N 1 3 183.299 -0.016 10 0 ABAEHO C[C@H](N)C(=O)N1C[C@H](C)[C@H]([NH+](C)C)C1 123830312 573203630 /nfs/dbraw/zinc/20/36/30/573203630.db2.gz LUIJTUJWVOLFIZ-XHNCKOQMSA-N 1 3 199.298 -0.258 10 0 ABAEHO C[C@H](N)C(=O)N1C[C@@H](C)[C@@H]([NH+](C)C)C1 123829580 573203791 /nfs/dbraw/zinc/20/37/91/573203791.db2.gz LUIJTUJWVOLFIZ-VGMNWLOBSA-N 1 3 199.298 -0.258 10 0 ABAEHO C[C@H](N)C(=O)N1C[C@@H]([NH+](C)C)[C@H](C)C1 123830083 573204414 /nfs/dbraw/zinc/20/44/14/573204414.db2.gz LUIJTUJWVOLFIZ-HRDYMLBCSA-N 1 3 199.298 -0.258 10 0 ABAEHO NCC1(N2CCCC2)C[NH2+]C1 258588775 573217850 /nfs/dbraw/zinc/21/78/50/573217850.db2.gz SZTPSOQORXLJPV-UHFFFAOYSA-N 1 3 155.245 -0.617 10 0 ABAEHO C[C@@H]1[C@H](C[NH3+])CC(=O)N1CCN(C)C 259378940 573219568 /nfs/dbraw/zinc/21/95/68/573219568.db2.gz LDENEQQODJPGLE-BDAKNGLRSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN(C)C(=O)NCCNCCC[NH3+] 132129361 573219940 /nfs/dbraw/zinc/21/99/40/573219940.db2.gz NWKPQDHCKWETIO-UHFFFAOYSA-N 1 3 188.275 -0.804 10 0 ABAEHO C[N@@H+]1C[C@@]2(C)CNC[C@@](O)(C1)C2 238320657 573221438 /nfs/dbraw/zinc/22/14/38/573221438.db2.gz DJBDJHJPWVCKDY-RKDXNWHRSA-N 1 3 170.256 -0.338 10 0 ABAEHO C[N@H+]1C[C@@]2(C)CNC[C@@](O)(C1)C2 238320657 573221442 /nfs/dbraw/zinc/22/14/42/573221442.db2.gz DJBDJHJPWVCKDY-RKDXNWHRSA-N 1 3 170.256 -0.338 10 0 ABAEHO C[C@H](O)CCN[C@H](C)C[NH3+] 235550319 573221709 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CC(CO)(CO)N[C@H]1CC[C@@H]([NH3+])C1 129110864 573231088 /nfs/dbraw/zinc/23/10/88/573231088.db2.gz IDBVYPBUOHORJZ-SFYZADRCSA-N 1 3 188.271 -0.801 10 0 ABAEHO CNC[C@H]([NH3+])[C@H]1CCOC1 258240629 573231525 /nfs/dbraw/zinc/23/15/25/573231525.db2.gz SAGMXSDQPSYSCU-BQBZGAKWSA-N 1 3 144.218 -0.430 10 0 ABAEHO CC(CO)(CO)N[C@H]1CC[C@H]([NH3+])C1 129110440 573232098 /nfs/dbraw/zinc/23/20/98/573232098.db2.gz IDBVYPBUOHORJZ-YUMQZZPRSA-N 1 3 188.271 -0.801 10 0 ABAEHO CNC[C@H]([NH3+])[C@@H]1CCOC1 258240633 573233226 /nfs/dbraw/zinc/23/32/26/573233226.db2.gz SAGMXSDQPSYSCU-RQJHMYQMSA-N 1 3 144.218 -0.430 10 0 ABAEHO CC(CO)(CO)N[C@@H]1CC[C@H]([NH3+])C1 129110246 573233280 /nfs/dbraw/zinc/23/32/80/573233280.db2.gz IDBVYPBUOHORJZ-JGVFFNPUSA-N 1 3 188.271 -0.801 10 0 ABAEHO CC(CO)(CO)N[C@@H]1CC[C@@H]([NH3+])C1 129110659 573233919 /nfs/dbraw/zinc/23/39/19/573233919.db2.gz IDBVYPBUOHORJZ-HTQZYQBOSA-N 1 3 188.271 -0.801 10 0 ABAEHO CC(C)[C@@H](N)[C@@H]1CN(C)CC[NH2+]1 259390108 573238132 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AIJYQEJXLFWWIW-JRTVQGFMSA-N 1 3 160.217 -0.578 10 0 ABAEHO CO[C@@H]1C[C@H]([NH3+])[C@@H]([C@@H](C)N)O1 238335898 573297234 /nfs/dbraw/zinc/29/72/34/573297234.db2.gz AIJYQEJXLFWWIW-JRTVQGFMSA-N 1 3 160.217 -0.578 10 0 ABAEHO CC[C@H](N)[C@@H]1CN(C)CC[NH2+]1 259409173 573302105 /nfs/dbraw/zinc/30/21/05/573302105.db2.gz MECFOCPHPLNROR-YUMQZZPRSA-N 1 3 157.261 -0.373 10 0 ABAEHO CC[C@@H](N)[C@H]1CN(C)CC[NH2+]1 259409163 573305670 /nfs/dbraw/zinc/30/56/70/573305670.db2.gz MECFOCPHPLNROR-HTQZYQBOSA-N 1 3 157.261 -0.373 10 0 ABAEHO C[C@H](N)[C@H](C)[NH2+]CCNC(=O)C1CC1 308543162 573306343 /nfs/dbraw/zinc/30/63/43/573306343.db2.gz OPTYCZWNJRQKRT-YUMQZZPRSA-N 1 3 199.298 -0.162 10 0 ABAEHO C[C@H](N)[C@@H](C)[NH2+]CCNC(=O)C1CC1 308543154 573309050 /nfs/dbraw/zinc/30/90/50/573309050.db2.gz OPTYCZWNJRQKRT-JGVFFNPUSA-N 1 3 199.298 -0.162 10 0 ABAEHO CN1CCc2c(CC[NH3+])n[nH]c2C1 74303030 573309352 /nfs/dbraw/zinc/30/93/52/573309352.db2.gz CUOWVNVLKDHRAI-UHFFFAOYSA-N 1 3 180.255 -0.101 10 0 ABAEHO CN1CCc2c(n[nH]c2CC[NH3+])C1 74303030 573309356 /nfs/dbraw/zinc/30/93/56/573309356.db2.gz CUOWVNVLKDHRAI-UHFFFAOYSA-N 1 3 180.255 -0.101 10 0 ABAEHO CN1CCC[C@@H]([C@@H](O)C[NH3+])C1 238346890 573309684 /nfs/dbraw/zinc/30/96/84/573309684.db2.gz GBVKGFIYYRAXMW-SFYZADRCSA-N 1 3 158.245 -0.352 10 0 ABAEHO N[C@@H](C[NH3+])CNC1CC1 259081315 573310812 /nfs/dbraw/zinc/31/08/12/573310812.db2.gz YBJBQMPHFHMFOF-YFKPBYRVSA-N 1 3 129.207 -0.976 10 0 ABAEHO NC[C@H](N)C[NH2+]C1CC1 259081315 573310819 /nfs/dbraw/zinc/31/08/19/573310819.db2.gz YBJBQMPHFHMFOF-YFKPBYRVSA-N 1 3 129.207 -0.976 10 0 ABAEHO CN(C)CCNC(=O)C1CC([NH3+])C1 258627430 573316577 /nfs/dbraw/zinc/31/65/77/573316577.db2.gz CTIPGHZLOOSJGF-UHFFFAOYSA-N 1 3 185.271 -0.599 10 0 ABAEHO C[NH+](C)CC1(CN)COC1 258628143 573317046 /nfs/dbraw/zinc/31/70/46/573317046.db2.gz KFXPOLONQVKCPJ-UHFFFAOYSA-N 1 3 144.218 -0.477 10 0 ABAEHO CN1CCC[C@H]([C@@H](O)C[NH3+])C1 238351562 573317196 /nfs/dbraw/zinc/31/71/96/573317196.db2.gz GBVKGFIYYRAXMW-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO O=C1CCNCCN1[C@H]1CCCC[NH2+]1 258301516 573317336 /nfs/dbraw/zinc/31/73/36/573317336.db2.gz WLOIXCIHEPXIKI-VIFPVBQESA-N 1 3 197.282 -0.092 10 0 ABAEHO O=C1CCNCCN1[C@@H]1CCCC[NH2+]1 258301513 573317441 /nfs/dbraw/zinc/31/74/41/573317441.db2.gz WLOIXCIHEPXIKI-SECBINFHSA-N 1 3 197.282 -0.092 10 0 ABAEHO C[N@@H+]1CCC[C@H]([C@@H](N)CO)C1 238351525 573317510 /nfs/dbraw/zinc/31/75/10/573317510.db2.gz GQIIWIBMKXWVND-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[N@H+]1CCC[C@H]([C@@H](N)CO)C1 238351525 573317515 /nfs/dbraw/zinc/31/75/15/573317515.db2.gz GQIIWIBMKXWVND-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[C@@H]1CC(=O)N(CCN(C)C)C[C@H]1[NH3+] 86237789 573321567 /nfs/dbraw/zinc/32/15/67/573321567.db2.gz CJBZLKMKULKAFY-RKDXNWHRSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN[C@H](C)N1CCC[NH2+]CC1 258257407 573318502 /nfs/dbraw/zinc/31/85/02/573318502.db2.gz TYCBPJPSHVZXOD-QMMMGPOBSA-N 1 3 157.261 -0.153 10 0 ABAEHO C[C@@H](C[NH3+])CNC(C)(C)CC(N)=O 308347211 573320002 /nfs/dbraw/zinc/32/00/02/573320002.db2.gz WFCPOBZKAOFNFH-ZETCQYMHSA-N 1 3 187.287 -0.175 10 0 ABAEHO C[C@@H](CN)C[NH2+]C(C)(C)CC(N)=O 308347211 573320005 /nfs/dbraw/zinc/32/00/05/573320005.db2.gz WFCPOBZKAOFNFH-ZETCQYMHSA-N 1 3 187.287 -0.175 10 0 ABAEHO C[C@H](C[NH3+])CNC(C)(C)CC(N)=O 308347210 573320220 /nfs/dbraw/zinc/32/02/20/573320220.db2.gz WFCPOBZKAOFNFH-SSDOTTSWSA-N 1 3 187.287 -0.175 10 0 ABAEHO C[C@H](CN)C[NH2+]C(C)(C)CC(N)=O 308347210 573320224 /nfs/dbraw/zinc/32/02/24/573320224.db2.gz WFCPOBZKAOFNFH-SSDOTTSWSA-N 1 3 187.287 -0.175 10 0 ABAEHO CN[C@@H](C)N1CCC[NH2+]CC1 258257404 573320412 /nfs/dbraw/zinc/32/04/12/573320412.db2.gz TYCBPJPSHVZXOD-MRVPVSSYSA-N 1 3 157.261 -0.153 10 0 ABAEHO CN1[C@H]2CC[C@@H]1C[C@@]([NH3+])(CO)C2 238342120 573321111 /nfs/dbraw/zinc/32/11/11/573321111.db2.gz JERNTYLIGSFGPT-BRPSZJMVSA-N 1 3 170.256 -0.067 10 0 ABAEHO C[N@@H+]1[C@H]2CC[C@@H]1C[C@@](N)(CO)C2 238342120 573321115 /nfs/dbraw/zinc/32/11/15/573321115.db2.gz JERNTYLIGSFGPT-BRPSZJMVSA-N 1 3 170.256 -0.067 10 0 ABAEHO C[N@H+]1[C@H]2CC[C@@H]1C[C@@](N)(CO)C2 238342120 573321120 /nfs/dbraw/zinc/32/11/20/573321120.db2.gz JERNTYLIGSFGPT-BRPSZJMVSA-N 1 3 170.256 -0.067 10 0 ABAEHO C[C@H]1CC(=O)N(CCN(C)C)C[C@H]1[NH3+] 86237791 573322430 /nfs/dbraw/zinc/32/24/30/573322430.db2.gz CJBZLKMKULKAFY-DTWKUNHWSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN(C)CCOc1ncc(C[NH3+])cn1 308553550 573321351 /nfs/dbraw/zinc/32/13/51/573321351.db2.gz TXZBPDDSUJMJHH-UHFFFAOYSA-N 1 3 196.254 -0.124 10 0 ABAEHO CN(C)CCON1CC[C@H]([NH3+])C1 323135330 573321908 /nfs/dbraw/zinc/32/19/08/573321908.db2.gz VCDNSTHSRMUBFE-QMMMGPOBSA-N 1 3 173.260 -0.487 10 0 ABAEHO C[C@H]1CC(=O)N(CCN(C)C)C[C@@H]1[NH3+] 86237786 573322161 /nfs/dbraw/zinc/32/21/61/573322161.db2.gz CJBZLKMKULKAFY-IUCAKERBSA-N 1 3 199.298 -0.256 10 0 ABAEHO C[C@@H]1CC(=O)N(CC[NH+](C)C)CCN1 106877279 573327300 /nfs/dbraw/zinc/32/73/00/573327300.db2.gz ZNCRKVCCWJWEIX-SECBINFHSA-N 1 3 199.298 -0.242 10 0 ABAEHO C[C@@H]1CN(CC[NH+](C)C)C(=O)CCN1 106877157 573327616 /nfs/dbraw/zinc/32/76/16/573327616.db2.gz GJKMZVLTUOSCFU-SECBINFHSA-N 1 3 199.298 -0.242 10 0 ABAEHO C[C@H]1CC(=O)N(CC[NH+](C)C)CCN1 106877282 573330111 /nfs/dbraw/zinc/33/01/11/573330111.db2.gz ZNCRKVCCWJWEIX-VIFPVBQESA-N 1 3 199.298 -0.242 10 0 ABAEHO CN1CC[C@@H](N2CC([NH3+])C2)C1 74342651 573330317 /nfs/dbraw/zinc/33/03/17/573330317.db2.gz DVUKDSAOLNQPSR-MRVPVSSYSA-N 1 3 155.245 -0.667 10 0 ABAEHO C[C@H]1CN(CC[NH+](C)C)C(=O)CCN1 106877159 573330576 /nfs/dbraw/zinc/33/05/76/573330576.db2.gz GJKMZVLTUOSCFU-VIFPVBQESA-N 1 3 199.298 -0.242 10 0 ABAEHO NC(=O)NCCN[C@@H]1CC[C@@H]([NH3+])C1 132670639 573332037 /nfs/dbraw/zinc/33/20/37/573332037.db2.gz XFIHIWMWCMOJAH-RNFRBKRXSA-N 1 3 186.259 -0.876 10 0 ABAEHO NCc1cc([C@H]2CC[NH2+]C2)n[nH]1 259419341 573332253 /nfs/dbraw/zinc/33/22/53/573332253.db2.gz YGYMEKQHJGRGSH-LURJTMIESA-N 1 3 166.228 -0.055 10 0 ABAEHO NC(=O)NCCN[C@@H]1CC[C@H]([NH3+])C1 132671042 573332323 /nfs/dbraw/zinc/33/23/23/573332323.db2.gz XFIHIWMWCMOJAH-NKWVEPMBSA-N 1 3 186.259 -0.876 10 0 ABAEHO N[C@@H]1CC[C@@H]2C[NH2+]C[C@@]12O 143633284 573332453 /nfs/dbraw/zinc/33/24/53/573332453.db2.gz BAKLQSCAFXPDKR-QYNIQEEDSA-N 1 3 142.202 -0.942 10 0 ABAEHO NCc1cc([C@@H]2CC[NH2+]C2)n[nH]1 259419346 573332503 /nfs/dbraw/zinc/33/25/03/573332503.db2.gz YGYMEKQHJGRGSH-ZCFIWIBFSA-N 1 3 166.228 -0.055 10 0 ABAEHO [NH3+]C[C@@H]1CCN(CCOCCO)C1 50249348 573337294 /nfs/dbraw/zinc/33/72/94/573337294.db2.gz ABHOLYXUJKOIPJ-VIFPVBQESA-N 1 3 188.271 -0.724 10 0 ABAEHO [NH3+]C[C@H]1CCN(CCOCCO)C1 50249349 573339502 /nfs/dbraw/zinc/33/95/02/573339502.db2.gz ABHOLYXUJKOIPJ-SECBINFHSA-N 1 3 188.271 -0.724 10 0 ABAEHO C[C@@H](CN)C[NH2+]C[C@]1(O)CCOC1 308352918 573340025 /nfs/dbraw/zinc/34/00/25/573340025.db2.gz ZJSWQGYBOGUXEU-DTWKUNHWSA-N 1 3 188.271 -0.678 10 0 ABAEHO C[C@@H](C[NH3+])CNC[C@]1(O)CCOC1 308352918 573340028 /nfs/dbraw/zinc/34/00/28/573340028.db2.gz ZJSWQGYBOGUXEU-DTWKUNHWSA-N 1 3 188.271 -0.678 10 0 ABAEHO C[C@H](CN)C[NH2+]C[C@@]1(O)CCOC1 308352917 573340231 /nfs/dbraw/zinc/34/02/31/573340231.db2.gz ZJSWQGYBOGUXEU-BDAKNGLRSA-N 1 3 188.271 -0.678 10 0 ABAEHO C[C@H](C[NH3+])CNC[C@@]1(O)CCOC1 308352917 573340239 /nfs/dbraw/zinc/34/02/39/573340239.db2.gz ZJSWQGYBOGUXEU-BDAKNGLRSA-N 1 3 188.271 -0.678 10 0 ABAEHO C[C@@H](C[NH3+])CN[C@H]1CCC(=O)NC1 308353871 573345057 /nfs/dbraw/zinc/34/50/57/573345057.db2.gz ZYQMYLPCXLQEIP-YUMQZZPRSA-N 1 3 185.271 -0.551 10 0 ABAEHO C[C@@H](CN)C[NH2+][C@H]1CCC(=O)NC1 308353871 573345068 /nfs/dbraw/zinc/34/50/68/573345068.db2.gz ZYQMYLPCXLQEIP-YUMQZZPRSA-N 1 3 185.271 -0.551 10 0 ABAEHO C[C@H]1[NH2+]CC[C@H]1CN 86272759 573345326 /nfs/dbraw/zinc/34/53/26/573345326.db2.gz SZVAYZVRWSBMQC-RITPCOANSA-N 1 3 114.192 -0.057 10 0 ABAEHO CC(C)([NH3+])CNCCCn1ccnn1 308559587 573349978 /nfs/dbraw/zinc/34/99/78/573349978.db2.gz WMBHCYITQMTMDZ-UHFFFAOYSA-N 1 3 197.286 -0.005 10 0 ABAEHO C[C@H](C[NH3+])CC(=O)N[C@@H]1C[C@H]1N 308362360 573352958 /nfs/dbraw/zinc/35/29/58/573352958.db2.gz FGQHQADWKRYNOA-RRKCRQDMSA-N 1 3 171.244 -0.813 10 0 ABAEHO C[C@@H](C[NH3+])N(C)[C@@H]1CCN(C)C1 107123525 573360485 /nfs/dbraw/zinc/36/04/85/573360485.db2.gz KBWLHBMOISAWMK-DTWKUNHWSA-N 1 3 171.288 -0.031 10 0 ABAEHO N[C@H]1C[C@H]1NC(=O)CCCC[NH3+] 308368644 573362373 /nfs/dbraw/zinc/36/23/73/573362373.db2.gz JGOPHLFRHKFBPU-NKWVEPMBSA-N 1 3 171.244 -0.669 10 0 ABAEHO CNC[C@H]([NH3+])C1CCOCC1 258318754 573362971 /nfs/dbraw/zinc/36/29/71/573362971.db2.gz XRMJWGYQCXDRHK-QMMMGPOBSA-N 1 3 158.245 -0.040 10 0 ABAEHO N[C@@H]1C[C@@H]1NC(=O)CCCC[NH3+] 308368656 573362538 /nfs/dbraw/zinc/36/25/38/573362538.db2.gz JGOPHLFRHKFBPU-RQJHMYQMSA-N 1 3 171.244 -0.669 10 0 ABAEHO CNC[C@@H]([NH3+])C1CCOCC1 258318752 573362996 /nfs/dbraw/zinc/36/29/96/573362996.db2.gz XRMJWGYQCXDRHK-MRVPVSSYSA-N 1 3 158.245 -0.040 10 0 ABAEHO CCC[C@@H](N)C(=O)NC1C[NH2+]C1 308368802 573362901 /nfs/dbraw/zinc/36/29/01/573362901.db2.gz JKIMKBYTOWDZBE-SSDOTTSWSA-N 1 3 171.244 -0.798 10 0 ABAEHO N[C@@H]1C[C@H]1NC(=O)CCCC[NH3+] 308368650 573364460 /nfs/dbraw/zinc/36/44/60/573364460.db2.gz JGOPHLFRHKFBPU-RNFRBKRXSA-N 1 3 171.244 -0.669 10 0 ABAEHO CC[C@@H]1CN(CC(N)=O)CC[C@@H]1C[NH3+] 133096662 573367217 /nfs/dbraw/zinc/36/72/17/573367217.db2.gz GTMNZJGLHFVMBO-RKDXNWHRSA-N 1 3 199.298 -0.222 10 0 ABAEHO CNCN1CCC[NH2+][C@@H](C)C1 258008820 573367315 /nfs/dbraw/zinc/36/73/15/573367315.db2.gz GNMBNLZRQIISHN-QMMMGPOBSA-N 1 3 157.261 -0.153 10 0 ABAEHO CC[C@@H]([NH3+])C(=O)N(C)[C@H]1CCN(C)C1 308563957 573367625 /nfs/dbraw/zinc/36/76/25/573367625.db2.gz GYCLUPTYEAGCBW-DTWKUNHWSA-N 1 3 199.298 -0.114 10 0 ABAEHO CC[C@H]([NH3+])C(=O)N(C)[C@H]1CCN(C)C1 308563958 573368239 /nfs/dbraw/zinc/36/82/39/573368239.db2.gz GYCLUPTYEAGCBW-IUCAKERBSA-N 1 3 199.298 -0.114 10 0 ABAEHO NC[C@@H]1CC[C@@H](CN)[NH2+]1 117793024 573367894 /nfs/dbraw/zinc/36/78/94/573367894.db2.gz DCUZYURLXJUJRV-WDSKDSINSA-N 1 3 129.207 -0.976 10 0 ABAEHO NC[C@@H]1CC[C@H](CN)[NH2+]1 117793027 573372504 /nfs/dbraw/zinc/37/25/04/573372504.db2.gz DCUZYURLXJUJRV-OLQVQODUSA-N 1 3 129.207 -0.976 10 0 ABAEHO C[C@@H]([NH3+])N1CCCN[C@H](C)C1=O 258327628 573373715 /nfs/dbraw/zinc/37/37/15/573373715.db2.gz XYZDFSPHTWVCNU-RQJHMYQMSA-N 1 3 171.244 -0.499 10 0 ABAEHO C[C@H]1NCCCN([C@H](C)[NH3+])C1=O 258327624 573373862 /nfs/dbraw/zinc/37/38/62/573373862.db2.gz XYZDFSPHTWVCNU-RNFRBKRXSA-N 1 3 171.244 -0.499 10 0 ABAEHO C[C@@H]1NCCCN([C@H](C)[NH3+])C1=O 258327619 573373880 /nfs/dbraw/zinc/37/38/80/573373880.db2.gz XYZDFSPHTWVCNU-NKWVEPMBSA-N 1 3 171.244 -0.499 10 0 ABAEHO CCNCC(=O)N[C@@H]1CCCC[C@@H]1[NH3+] 308889868 573375152 /nfs/dbraw/zinc/37/51/52/573375152.db2.gz XFDHLGPCUSXNDM-DTWKUNHWSA-N 1 3 199.298 -0.018 10 0 ABAEHO CCNCC(=O)N[C@H]1CCCC[C@H]1[NH3+] 308889867 573375368 /nfs/dbraw/zinc/37/53/68/573375368.db2.gz XFDHLGPCUSXNDM-BDAKNGLRSA-N 1 3 199.298 -0.018 10 0 ABAEHO O=C1CCNCCN1[C@@H]1CC[NH2+]C1 258327542 573375997 /nfs/dbraw/zinc/37/59/97/573375997.db2.gz XYGWJLGSBSEGJI-MRVPVSSYSA-N 1 3 183.255 -0.830 10 0 ABAEHO CN1CC[C@H](N2C[C@H](C[NH3+])OC2=O)C1 258017857 573377838 /nfs/dbraw/zinc/37/78/38/573377838.db2.gz FQTBGPYCFPARHN-YUMQZZPRSA-N 1 3 199.254 -0.530 10 0 ABAEHO O=C1CCNCCN1[C@H]1CC[NH2+]C1 258327544 573376757 /nfs/dbraw/zinc/37/67/57/573376757.db2.gz XYGWJLGSBSEGJI-QMMMGPOBSA-N 1 3 183.255 -0.830 10 0 ABAEHO C[C@@H]1NCCCN([C@@H](C)[NH3+])C1=O 258327615 573376875 /nfs/dbraw/zinc/37/68/75/573376875.db2.gz XYZDFSPHTWVCNU-BQBZGAKWSA-N 1 3 171.244 -0.499 10 0 ABAEHO CN1CC2(C[C@H]2C[NH3+])C1 107155987 573377624 /nfs/dbraw/zinc/37/76/24/573377624.db2.gz HRLFTXUJYUPMFE-LURJTMIESA-N 1 3 126.203 -0.103 10 0 ABAEHO C[C@H]1CN(C)CCCN1C(=O)CC[NH3+] 235585232 573386727 /nfs/dbraw/zinc/38/67/27/573386727.db2.gz ZMEXFNQZWKGWGN-VIFPVBQESA-N 1 3 199.298 -0.112 10 0 ABAEHO C[C@@H]1CNCCN([C@@H]2CCC[NH2+]2)C1=O 258011918 573386808 /nfs/dbraw/zinc/38/68/08/573386808.db2.gz GRTCGFUQYZPFBP-RKDXNWHRSA-N 1 3 197.282 -0.236 10 0 ABAEHO C[C@H]1CNCCN([C@@H]2CCC[NH2+]2)C1=O 258011915 573389530 /nfs/dbraw/zinc/38/95/30/573389530.db2.gz GRTCGFUQYZPFBP-DTWKUNHWSA-N 1 3 197.282 -0.236 10 0 ABAEHO C[NH2+]C[C@H](O)C(=O)[C@H]1CCN(C)C1 259094431 573394694 /nfs/dbraw/zinc/39/46/94/573394694.db2.gz GYDUWVSQJYJWMR-YUMQZZPRSA-N 1 3 186.255 -0.913 10 0 ABAEHO C[C@H](O)[C@@H](O)CNCCC(C)(C)[NH3+] 717393765 573393487 /nfs/dbraw/zinc/39/34/87/573393487.db2.gz HVEYQMPRKYRQBX-YUMQZZPRSA-N 1 3 190.287 -0.555 10 0 ABAEHO C[C@@H](O)[C@H](O)CNCCC(C)(C)[NH3+] 717393761 573395090 /nfs/dbraw/zinc/39/50/90/573395090.db2.gz HVEYQMPRKYRQBX-HTQZYQBOSA-N 1 3 190.287 -0.555 10 0 ABAEHO C[NH2+]C[C@H](O)C(=O)[C@@H]1CCN(C)C1 259094430 573394257 /nfs/dbraw/zinc/39/42/57/573394257.db2.gz GYDUWVSQJYJWMR-SFYZADRCSA-N 1 3 186.255 -0.913 10 0 ABAEHO C[NH2+]C[C@@H](O)C(=O)[C@@H]1CCN(C)C1 259094426 573394336 /nfs/dbraw/zinc/39/43/36/573394336.db2.gz GYDUWVSQJYJWMR-HTQZYQBOSA-N 1 3 186.255 -0.913 10 0 ABAEHO C[NH2+]CC1(CO)CCN(C)CC1 215183531 573395061 /nfs/dbraw/zinc/39/50/61/573395061.db2.gz WQJTWWZWGHSLEQ-UHFFFAOYSA-N 1 3 172.272 -0.090 10 0 ABAEHO C[C@H](O)[C@H](O)CN[C@H]1CC[C@H]([NH3+])C1 717394570 573395758 /nfs/dbraw/zinc/39/57/58/573395758.db2.gz JOSNPWDCPPTNRM-XSPKLOCKSA-N 1 3 188.271 -0.803 10 0 ABAEHO CN1CC[C@H](N(C)C(=O)/C=C\C[NH3+])C1 308571225 573401088 /nfs/dbraw/zinc/40/10/88/573401088.db2.gz KINYZMKIMLIHJG-TYRPZCRBSA-N 1 3 197.282 -0.336 10 0 ABAEHO CN1CC[C@@H](N(C)C(=O)/C=C/C[NH3+])C1 308571221 573400582 /nfs/dbraw/zinc/40/05/82/573400582.db2.gz KINYZMKIMLIHJG-CDAZIORVSA-N 1 3 197.282 -0.336 10 0 ABAEHO COC(=O)[C@@H]1C[NH2+]CC[C@H]1N(C)C 107173092 573400788 /nfs/dbraw/zinc/40/07/88/573400788.db2.gz UQEYJLNIXLJCLT-HTQZYQBOSA-N 1 3 186.255 -0.301 10 0 ABAEHO C[C@H](CN)C[NH2+]CCCc1nnc[nH]1 308572943 573400789 /nfs/dbraw/zinc/40/07/89/573400789.db2.gz LHNBXPLQSHUFIN-MRVPVSSYSA-N 1 3 197.286 -0.078 10 0 ABAEHO [NH3+][C@H]1CC[C@H](NCCO)C1 86398235 573403402 /nfs/dbraw/zinc/40/34/02/573403402.db2.gz POAHWLQLCGKPAR-BQBZGAKWSA-N 1 3 144.218 -0.552 10 0 ABAEHO OC[C@@]1([C@@H]2CCC[NH2+]2)CCCN1 258341460 573401800 /nfs/dbraw/zinc/40/18/00/573401800.db2.gz YXGDXAUWRRPCEK-DTWKUNHWSA-N 1 3 170.256 -0.147 10 0 ABAEHO OC[C@@]1([C@@H]2CCCN2)CCC[NH2+]1 258341460 573401805 /nfs/dbraw/zinc/40/18/05/573401805.db2.gz YXGDXAUWRRPCEK-DTWKUNHWSA-N 1 3 170.256 -0.147 10 0 ABAEHO OC[C@]1([C@@H]2CCC[NH2+]2)CCCN1 258341461 573402542 /nfs/dbraw/zinc/40/25/42/573402542.db2.gz YXGDXAUWRRPCEK-IUCAKERBSA-N 1 3 170.256 -0.147 10 0 ABAEHO OC[C@]1([C@@H]2CCCN2)CCC[NH2+]1 258341461 573402549 /nfs/dbraw/zinc/40/25/49/573402549.db2.gz YXGDXAUWRRPCEK-IUCAKERBSA-N 1 3 170.256 -0.147 10 0 ABAEHO NC[C@H](O)[C@@H]([NH3+])C1CCC1 259438997 573403080 /nfs/dbraw/zinc/40/30/80/573403080.db2.gz NNQRBVHNRZOGNB-BQBZGAKWSA-N 1 3 144.218 -0.567 10 0 ABAEHO N[C@@H](C1CCC1)[C@@H](O)C[NH3+] 259438997 573403085 /nfs/dbraw/zinc/40/30/85/573403085.db2.gz NNQRBVHNRZOGNB-BQBZGAKWSA-N 1 3 144.218 -0.567 10 0 ABAEHO [NH3+][C@H]1CC[C@H](NC2CC(O)C2)C1 86401294 573403329 /nfs/dbraw/zinc/40/33/29/573403329.db2.gz SUCYBWJGMUPBPY-MSIFESELSA-N 1 3 170.256 -0.021 10 0 ABAEHO OC[C@]1([C@H]2CCC[NH2+]2)CCCN1 258341458 573403800 /nfs/dbraw/zinc/40/38/00/573403800.db2.gz YXGDXAUWRRPCEK-BDAKNGLRSA-N 1 3 170.256 -0.147 10 0 ABAEHO [NH3+][C@H]1CC[C@@H](NCCCO)C1 86397982 573405504 /nfs/dbraw/zinc/40/55/04/573405504.db2.gz GFGSGMFGXMXXMF-JGVFFNPUSA-N 1 3 158.245 -0.162 10 0 ABAEHO OC[C@]1([C@H]2CCCN2)CCC[NH2+]1 258341458 573403808 /nfs/dbraw/zinc/40/38/08/573403808.db2.gz YXGDXAUWRRPCEK-BDAKNGLRSA-N 1 3 170.256 -0.147 10 0 ABAEHO OC[C@@]1([C@H]2CCC[NH2+]2)CCCN1 258341463 573403962 /nfs/dbraw/zinc/40/39/62/573403962.db2.gz YXGDXAUWRRPCEK-RKDXNWHRSA-N 1 3 170.256 -0.147 10 0 ABAEHO OC[C@@]1([C@H]2CCCN2)CCC[NH2+]1 258341463 573403966 /nfs/dbraw/zinc/40/39/66/573403966.db2.gz YXGDXAUWRRPCEK-RKDXNWHRSA-N 1 3 170.256 -0.147 10 0 ABAEHO C1C[C@@H](CN[C@@H]2CCOC2)C[NH2+]1 258646792 573405481 /nfs/dbraw/zinc/40/54/81/573405481.db2.gz ZEQSZMOHPUUYAI-RKDXNWHRSA-N 1 3 170.256 -0.026 10 0 ABAEHO CN1CCCN(C(=O)/C=C\C[NH3+])CC1 308576315 573407050 /nfs/dbraw/zinc/40/70/50/573407050.db2.gz HQEFZWCSOVKKAE-RQOWECAXSA-N 1 3 197.282 -0.335 10 0 ABAEHO CN(C)CCN1C[C@H]([NH3+])CCC1=O 83117499 573407135 /nfs/dbraw/zinc/40/71/35/573407135.db2.gz IQIHKAOGFYIOOT-MRVPVSSYSA-N 1 3 185.271 -0.502 10 0 ABAEHO C[C@H](CO)N[C@H]1CC[C@H]([NH3+])C1 86398408 573407228 /nfs/dbraw/zinc/40/72/28/573407228.db2.gz OYAAJKMJJRCKLR-CSMHCCOUSA-N 1 3 158.245 -0.163 10 0 ABAEHO [NH3+][C@@H]1CC[C@@H](NCCO)C1 86398233 573407253 /nfs/dbraw/zinc/40/72/53/573407253.db2.gz POAHWLQLCGKPAR-RNFRBKRXSA-N 1 3 144.218 -0.552 10 0 ABAEHO [NH3+][C@@H]1CC[C@@H](NCCCO)C1 86397979 573407437 /nfs/dbraw/zinc/40/74/37/573407437.db2.gz GFGSGMFGXMXXMF-HTQZYQBOSA-N 1 3 158.245 -0.162 10 0 ABAEHO COC[C@@H]1C[C@H](CN)C[NH2+]1 118532449 573408135 /nfs/dbraw/zinc/40/81/35/573408135.db2.gz KXMRQMFWYSYNBA-RQJHMYQMSA-N 1 3 144.218 -0.430 10 0 ABAEHO [NH3+][C@H]1CC[C@@H](NC2CC(O)C2)C1 86401296 573408215 /nfs/dbraw/zinc/40/82/15/573408215.db2.gz SUCYBWJGMUPBPY-MZUZGICHSA-N 1 3 170.256 -0.021 10 0 ABAEHO NC(=S)CN1CCC([NH3+])CC1 83119213 573408684 /nfs/dbraw/zinc/40/86/84/573408684.db2.gz IUMZNGZEKPPORL-UHFFFAOYSA-N 1 3 173.285 -0.304 10 0 ABAEHO COC[C@H]1C[C@H](CN)C[NH2+]1 118532450 573409790 /nfs/dbraw/zinc/40/97/90/573409790.db2.gz KXMRQMFWYSYNBA-RNFRBKRXSA-N 1 3 144.218 -0.430 10 0 ABAEHO NCC(=O)NCC[C@@H]1CCC[NH2+]1 308386006 573411644 /nfs/dbraw/zinc/41/16/44/573411644.db2.gz UKIBHIUBWQUCKP-ZETCQYMHSA-N 1 3 171.244 -0.797 10 0 ABAEHO CN1CCC(C(=[NH2+])NN)CC1 259097158 573410978 /nfs/dbraw/zinc/41/09/78/573410978.db2.gz HETSRLDTABCDKF-UHFFFAOYSA-N 1 3 156.233 -0.231 10 0 ABAEHO CN(CCNC(=O)/C=C\C[NH3+])C1CC1 308578087 573411688 /nfs/dbraw/zinc/41/16/88/573411688.db2.gz ILZJOPPCQZITOW-IHWYPQMZSA-N 1 3 197.282 -0.288 10 0 ABAEHO CC[C@H]1[N@H+](C)CC[C@@]1(O)CN 107220982 573421352 /nfs/dbraw/zinc/42/13/52/573421352.db2.gz CWTQTNMFUBBMMY-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO N[C@@]1(CO)CCC[NH2+]CC1 107218499 573413730 /nfs/dbraw/zinc/41/37/30/573413730.db2.gz BHGNMZFCPSOZEA-ZETCQYMHSA-N 1 3 144.218 -0.550 10 0 ABAEHO [NH3+][C@@]1(CO)CCCNCC1 107218499 573413735 /nfs/dbraw/zinc/41/37/35/573413735.db2.gz BHGNMZFCPSOZEA-ZETCQYMHSA-N 1 3 144.218 -0.550 10 0 ABAEHO CCC[C@H]([NH3+])CNC(=O)[C@H](N)CC 308578837 573413956 /nfs/dbraw/zinc/41/39/56/573413956.db2.gz OBTDEKPVXOKMPI-JGVFFNPUSA-N 1 3 187.287 -0.033 10 0 ABAEHO C[C@@H]1[C@@H](O)[C@H](C[NH3+])CN1C 107218465 573414004 /nfs/dbraw/zinc/41/40/04/573414004.db2.gz XPUJCDDQDBVLTQ-FSDSQADBSA-N 1 3 144.218 -0.744 10 0 ABAEHO C[C@@H]1[C@@H](O)[C@H](CN)C[N@@H+]1C 107218465 573414006 /nfs/dbraw/zinc/41/40/06/573414006.db2.gz XPUJCDDQDBVLTQ-FSDSQADBSA-N 1 3 144.218 -0.744 10 0 ABAEHO C[C@@H]1[C@@H](O)[C@H](CN)C[N@H+]1C 107218465 573414011 /nfs/dbraw/zinc/41/40/11/573414011.db2.gz XPUJCDDQDBVLTQ-FSDSQADBSA-N 1 3 144.218 -0.744 10 0 ABAEHO C[C@H]1C[C@](O)(CN)C[N@@H+]1C 107218478 573415253 /nfs/dbraw/zinc/41/52/53/573415253.db2.gz JYIQFYHJWHJYOK-BQBZGAKWSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H]1C[C@](O)(CN)C[N@H+]1C 107218478 573415259 /nfs/dbraw/zinc/41/52/59/573415259.db2.gz JYIQFYHJWHJYOK-BQBZGAKWSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H]1C[C@](O)(C[NH3+])CN1C 107218478 573415260 /nfs/dbraw/zinc/41/52/60/573415260.db2.gz JYIQFYHJWHJYOK-BQBZGAKWSA-N 1 3 144.218 -0.600 10 0 ABAEHO CC[NH2+][C@@H]1CCNCC[C@H]1CO 215193970 573415538 /nfs/dbraw/zinc/41/55/38/573415538.db2.gz DFPGKTFASLGTJI-DTWKUNHWSA-N 1 3 172.272 -0.044 10 0 ABAEHO C[C@H]1[N@H+](C)CC[C@]1(O)CN 107218491 573415688 /nfs/dbraw/zinc/41/56/88/573415688.db2.gz XGONDEBDYRKFCB-RQJHMYQMSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H]1[N@@H+](C)CC[C@]1(O)CN 107218491 573415693 /nfs/dbraw/zinc/41/56/93/573415693.db2.gz XGONDEBDYRKFCB-RQJHMYQMSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H]1N(C)CC[C@]1(O)C[NH3+] 107218491 573415702 /nfs/dbraw/zinc/41/57/02/573415702.db2.gz XGONDEBDYRKFCB-RQJHMYQMSA-N 1 3 144.218 -0.600 10 0 ABAEHO CN1CCC2(CC1)C[C@@H](O)C[NH2+]2 258019106 573415991 /nfs/dbraw/zinc/41/59/91/573415991.db2.gz HWDMFRVBKFNOCA-MRVPVSSYSA-N 1 3 170.256 -0.195 10 0 ABAEHO C[C@@H]1C[C@@](O)(C[NH3+])CN1C 107218481 573418275 /nfs/dbraw/zinc/41/82/75/573418275.db2.gz JYIQFYHJWHJYOK-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@@H]1C[C@@](O)(CN)C[N@@H+]1C 107218481 573418268 /nfs/dbraw/zinc/41/82/68/573418268.db2.gz JYIQFYHJWHJYOK-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@@H]1C[C@@](O)(CN)C[N@H+]1C 107218481 573418271 /nfs/dbraw/zinc/41/82/71/573418271.db2.gz JYIQFYHJWHJYOK-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H]1C[C@@](O)(CN)C[N@@H+]1C 107218483 573420226 /nfs/dbraw/zinc/42/02/26/573420226.db2.gz JYIQFYHJWHJYOK-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H]1C[C@@](O)(CN)C[N@H+]1C 107218483 573420229 /nfs/dbraw/zinc/42/02/29/573420229.db2.gz JYIQFYHJWHJYOK-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H]1C[C@@](O)(C[NH3+])CN1C 107218483 573420232 /nfs/dbraw/zinc/42/02/32/573420232.db2.gz JYIQFYHJWHJYOK-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H]([NH3+])CCC(=O)N[C@@H]1C[C@@H]1N 308381162 573420082 /nfs/dbraw/zinc/42/00/82/573420082.db2.gz QMRSSKDTABUSID-LYFYHCNISA-N 1 3 171.244 -0.670 10 0 ABAEHO CC[C@H]1[N@@H+](C)CC[C@@]1(O)CN 107220982 573421356 /nfs/dbraw/zinc/42/13/56/573421356.db2.gz CWTQTNMFUBBMMY-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC[C@H]1N(C)CC[C@@]1(O)C[NH3+] 107220982 573421359 /nfs/dbraw/zinc/42/13/59/573421359.db2.gz CWTQTNMFUBBMMY-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]([NH3+])CCC(=O)N[C@H]1C[C@H]1N 308381167 573421351 /nfs/dbraw/zinc/42/13/51/573421351.db2.gz QMRSSKDTABUSID-XVMARJQXSA-N 1 3 171.244 -0.670 10 0 ABAEHO CC[C@@H]1[C@H](O)[C@H](CN)C[N@@H+]1C 107220942 573422272 /nfs/dbraw/zinc/42/22/72/573422272.db2.gz VQRISFOPZNZMTP-BWZBUEFSSA-N 1 3 158.245 -0.354 10 0 ABAEHO CC[C@@H]1[C@H](O)[C@H](CN)C[N@H+]1C 107220942 573422278 /nfs/dbraw/zinc/42/22/78/573422278.db2.gz 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CC[C@@H]1N(C)CC[C@@]1(O)C[NH3+] 107220986 573422909 /nfs/dbraw/zinc/42/29/09/573422909.db2.gz CWTQTNMFUBBMMY-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]1[N@H+](C)CCC[C@@]1(O)CN 107221000 573426170 /nfs/dbraw/zinc/42/61/70/573426170.db2.gz QPXRRZQHOYCKCP-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]1[N@@H+](C)CCC[C@@]1(O)CN 107221000 573426176 /nfs/dbraw/zinc/42/61/76/573426176.db2.gz QPXRRZQHOYCKCP-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@H]1N(C)CCC[C@@]1(O)C[NH3+] 107221000 573426180 /nfs/dbraw/zinc/42/61/80/573426180.db2.gz QPXRRZQHOYCKCP-HTQZYQBOSA-N 1 3 158.245 -0.210 10 0 ABAEHO NC[C@H]1C[N@@H+](C2CC2)C[C@H]1O 107220399 573426269 /nfs/dbraw/zinc/42/62/69/573426269.db2.gz FTAPZBJFZDLOJF-POYBYMJQSA-N 1 3 156.229 -0.600 10 0 ABAEHO NC[C@H]1C[N@H+](C2CC2)C[C@H]1O 107220399 573426270 /nfs/dbraw/zinc/42/62/70/573426270.db2.gz FTAPZBJFZDLOJF-POYBYMJQSA-N 1 3 156.229 -0.600 10 0 ABAEHO CN(C)CCN(C)CCOCC[NH3+] 86435784 573425483 /nfs/dbraw/zinc/42/54/83/573425483.db2.gz 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PAQKECDNXMUVOK-ZETCQYMHSA-N 1 3 144.218 -0.395 10 0 ABAEHO CN1CCC([C@H]([NH3+])O)CC1 259468035 573477240 /nfs/dbraw/zinc/47/72/40/573477240.db2.gz PAQKECDNXMUVOK-SSDOTTSWSA-N 1 3 144.218 -0.395 10 0 ABAEHO C1COC[C@@H](C2CC[NH2+]CC2)N1 78100453 573477930 /nfs/dbraw/zinc/47/79/30/573477930.db2.gz PMNRABUYTOSYBB-VIFPVBQESA-N 1 3 170.256 -0.026 10 0 ABAEHO C1COC[C@H](C2CC[NH2+]CC2)N1 78100455 573478505 /nfs/dbraw/zinc/47/85/05/573478505.db2.gz PMNRABUYTOSYBB-SECBINFHSA-N 1 3 170.256 -0.026 10 0 ABAEHO C[C@@H]([NH2+][C@@H]1CCCN(C)CC1)C(N)=O 83418141 573487741 /nfs/dbraw/zinc/48/77/41/573487741.db2.gz NZIBVJFUEVFNSW-RKDXNWHRSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@@H](CN(C)C)NC(=O)[C@H](C)C[NH3+] 130210155 573487995 /nfs/dbraw/zinc/48/79/95/573487995.db2.gz ZBOYYZUSXLJXOF-SFYZADRCSA-N 1 3 187.287 -0.353 10 0 ABAEHO CN1CC[C@@H]([NH3+])[C@H](CO)CC1 107302553 573488092 /nfs/dbraw/zinc/48/80/92/573488092.db2.gz XTZCIUWFWKPAMJ-JGVFFNPUSA-N 1 3 158.245 -0.352 10 0 ABAEHO [NH3+]CCc1[nH]c(=O)nc2c1CNCC2 107300078 573488264 /nfs/dbraw/zinc/48/82/64/573488264.db2.gz OAMWQRPVKSDRLM-UHFFFAOYSA-N 1 3 194.238 -0.671 10 0 ABAEHO C[C@H](NCCN(C)C)C1C[NH2+]C1 686245163 573490307 /nfs/dbraw/zinc/49/03/07/573490307.db2.gz RJGQAGMQRACKKY-QMMMGPOBSA-N 1 3 171.288 -0.255 10 0 ABAEHO C[C@H](CN(C)C)NC(=O)[C@H](C)C[NH3+] 130210538 573488496 /nfs/dbraw/zinc/48/84/96/573488496.db2.gz ZBOYYZUSXLJXOF-HTQZYQBOSA-N 1 3 187.287 -0.353 10 0 ABAEHO C[C@@H](NCCN(C)C)C1C[NH2+]C1 686245162 573488670 /nfs/dbraw/zinc/48/86/70/573488670.db2.gz RJGQAGMQRACKKY-MRVPVSSYSA-N 1 3 171.288 -0.255 10 0 ABAEHO CCN(CC)C[C@H](O)CNC(N)=[NH2+] 238251668 573488671 /nfs/dbraw/zinc/48/86/71/573488671.db2.gz YQFIRAWSAJEXHS-SSDOTTSWSA-N 1 3 188.275 -0.828 10 0 ABAEHO [NH3+]CCc1[nH]nc2c1CNC2 107299040 573488965 /nfs/dbraw/zinc/48/89/65/573488965.db2.gz WZUUGULVBJTFMZ-UHFFFAOYSA-N 1 3 152.201 -0.486 10 0 ABAEHO C[C@@H](CN(C)C)NC(=O)[C@@H](C)C[NH3+] 130209922 573489000 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Cc1nc(CC[NH3+])c2c(n1)CCNC2 107300050 573491779 /nfs/dbraw/zinc/49/17/79/573491779.db2.gz KWXMMSUIGNTSAJ-UHFFFAOYSA-N 1 3 192.266 -0.068 10 0 ABAEHO C[C@H](CN(C)C)NC(=O)C1(C[NH3+])CC1 130207428 573491811 /nfs/dbraw/zinc/49/18/11/573491811.db2.gz XIGSTNGZWLHEQF-MRVPVSSYSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN1CC[C@H](CO)[C@H]([NH3+])CC1 107302550 573492143 /nfs/dbraw/zinc/49/21/43/573492143.db2.gz XTZCIUWFWKPAMJ-HTQZYQBOSA-N 1 3 158.245 -0.352 10 0 ABAEHO [NH3+]CCc1[nH]nc2c1CCNC2 107299716 573492723 /nfs/dbraw/zinc/49/27/23/573492723.db2.gz MGFVLMRRVBLIEH-UHFFFAOYSA-N 1 3 166.228 -0.443 10 0 ABAEHO [NH3+]CCc1n[nH]c2c1CCNC2 107299716 573492725 /nfs/dbraw/zinc/49/27/25/573492725.db2.gz MGFVLMRRVBLIEH-UHFFFAOYSA-N 1 3 166.228 -0.443 10 0 ABAEHO Nc1nc(CC[NH3+])c2c(n1)CCNC2 107300135 573492930 /nfs/dbraw/zinc/49/29/30/573492930.db2.gz LEKDGRNDRDZRFP-UHFFFAOYSA-N 1 3 193.254 -0.794 10 0 ABAEHO CC[NH2+]CC(=O)N(C)[C@H]1CCN(C)C1 258686284 573493241 /nfs/dbraw/zinc/49/32/41/573493241.db2.gz 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N[C@@]1(C[NH3+])CCCOCC1 83425989 573497058 /nfs/dbraw/zinc/49/70/58/573497058.db2.gz GJXLNQJTGLUCMG-ZETCQYMHSA-N 1 3 144.218 -0.157 10 0 ABAEHO C[C@@H](C[NH3+])CNCCN(C)C 258700340 573497362 /nfs/dbraw/zinc/49/73/62/573497362.db2.gz JWCCGNNYGMKYRT-QMMMGPOBSA-N 1 3 159.277 -0.268 10 0 ABAEHO CN(C)CC(C)(C)NC1C[NH2+]C1 308609205 573497637 /nfs/dbraw/zinc/49/76/37/573497637.db2.gz OVFSIWOPHGZHDJ-UHFFFAOYSA-N 1 3 171.288 -0.112 10 0 ABAEHO C[C@H](C[NH3+])CNCCN(C)C 258700336 573497871 /nfs/dbraw/zinc/49/78/71/573497871.db2.gz JWCCGNNYGMKYRT-MRVPVSSYSA-N 1 3 159.277 -0.268 10 0 ABAEHO NC[C@H]1CN([C@@H]2CCC[NH2+]2)C(=O)O1 258403904 573498349 /nfs/dbraw/zinc/49/83/49/573498349.db2.gz ZFOAVSFQUCIFOF-NKWVEPMBSA-N 1 3 185.227 -0.525 10 0 ABAEHO CC[C@H](CO)[NH2+][C@H](C)C1CNC1 686245479 573499539 /nfs/dbraw/zinc/49/95/39/573499539.db2.gz DPENHCARMOXIGH-VXNVDRBHSA-N 1 3 172.272 -0.045 10 0 ABAEHO CC[C@@H](CO)N[C@H](C)C1C[NH2+]C1 686245476 573499484 /nfs/dbraw/zinc/49/94/84/573499484.db2.gz 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573523415 /nfs/dbraw/zinc/52/34/15/573523415.db2.gz BOTIXIUKEZINPI-CBAPKCEASA-N 1 3 172.272 -0.045 10 0 ABAEHO NC[C@H](N)C[NH2+]CCc1cc[nH]c1 258748580 573523294 /nfs/dbraw/zinc/52/32/94/573523294.db2.gz ACJSLSITBSAULM-VIFPVBQESA-N 1 3 182.271 -0.567 10 0 ABAEHO N[C@@H](C[NH3+])CNCCc1cc[nH]c1 258748580 573523299 /nfs/dbraw/zinc/52/32/99/573523299.db2.gz ACJSLSITBSAULM-VIFPVBQESA-N 1 3 182.271 -0.567 10 0 ABAEHO CC[C@H](O)CN[C@H](C)C1C[NH2+]C1 686246201 573524907 /nfs/dbraw/zinc/52/49/07/573524907.db2.gz BOTIXIUKEZINPI-APPZFPTMSA-N 1 3 172.272 -0.045 10 0 ABAEHO CC[C@H](O)C[NH2+][C@H](C)C1CNC1 686246201 573524913 /nfs/dbraw/zinc/52/49/13/573524913.db2.gz BOTIXIUKEZINPI-APPZFPTMSA-N 1 3 172.272 -0.045 10 0 ABAEHO CCNCC(=O)N[C@H]1C[NH2+]CC[C@H]1C 308868867 573525323 /nfs/dbraw/zinc/52/53/23/573525323.db2.gz IBPRCRQXTIZHFJ-BDAKNGLRSA-N 1 3 199.298 -0.290 10 0 ABAEHO C[C@@H](CCO)N[C@@H](C)C1C[NH2+]C1 686246250 573525378 /nfs/dbraw/zinc/52/53/78/573525378.db2.gz FEQVZEOQCXGJLJ-YUMQZZPRSA-N 1 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573528079 /nfs/dbraw/zinc/52/80/79/573528079.db2.gz DCDURJIUIOUZKZ-IUCAKERBSA-N 1 3 199.298 -0.161 10 0 ABAEHO C[C@@H]1NCCN(C(=O)C2C[NH2+]C2)[C@H]1C 306281631 573528100 /nfs/dbraw/zinc/52/81/00/573528100.db2.gz XREIIALCZYEIAN-YUMQZZPRSA-N 1 3 197.282 -0.585 10 0 ABAEHO C[NH2+]CCNC(=O)[C@H](N)C(C)(C)C 220436496 573528356 /nfs/dbraw/zinc/52/83/56/573528356.db2.gz VJYXYWLWMHXTRL-ZETCQYMHSA-N 1 3 187.287 -0.305 10 0 ABAEHO CN1CC[C@]2(C1)CN(CC[NH3+])C(=O)O2 257827801 573528583 /nfs/dbraw/zinc/52/85/83/573528583.db2.gz GGBZODMVPGIDCO-VIFPVBQESA-N 1 3 199.254 -0.528 10 0 ABAEHO C[C@H](C[NH+](C)C)NC(=O)C1(N)CC1 130397531 573528686 /nfs/dbraw/zinc/52/86/86/573528686.db2.gz TVYOMNDTWJHFRX-SSDOTTSWSA-N 1 3 185.271 -0.456 10 0 ABAEHO CN1CC[C@@]2(C1)CN(CC[NH3+])C(=O)O2 257827799 573528832 /nfs/dbraw/zinc/52/88/32/573528832.db2.gz GGBZODMVPGIDCO-SECBINFHSA-N 1 3 199.254 -0.528 10 0 ABAEHO C[C@H]1[C@@H](C)NCCN1C(=O)C1C[NH2+]C1 306281630 573529231 /nfs/dbraw/zinc/52/92/31/573529231.db2.gz 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NCc1cnc2n1C[C@H]([NH3+])CC2 258054436 573534004 /nfs/dbraw/zinc/53/40/04/573534004.db2.gz RTXYWBIEOZSMJA-ZCFIWIBFSA-N 1 3 166.228 -0.385 10 0 ABAEHO C[NH2+][C@H](C)C[C@@H]1CN(C)CCN1 259495051 573534231 /nfs/dbraw/zinc/53/42/31/573534231.db2.gz RPWZPANTFDXZAP-RKDXNWHRSA-N 1 3 171.288 -0.112 10 0 ABAEHO COC(=O)[C@@H]1CC[NH2+]C[C@@H]1CN 257828169 573535148 /nfs/dbraw/zinc/53/51/48/573535148.db2.gz IFYXWKFEPOQDDT-NKWVEPMBSA-N 1 3 172.228 -0.656 10 0 ABAEHO COC(=O)[C@H]1CC[NH2+]C[C@@H]1CN 257828168 573535995 /nfs/dbraw/zinc/53/59/95/573535995.db2.gz IFYXWKFEPOQDDT-BQBZGAKWSA-N 1 3 172.228 -0.656 10 0 ABAEHO C[N@@H+]1CCC[C@@H](CCNC(=O)CN)C1 258767462 573539903 /nfs/dbraw/zinc/53/99/03/573539903.db2.gz KROOSPWSCCLIAT-VIFPVBQESA-N 1 3 199.298 -0.207 10 0 ABAEHO C[N@H+]1CCC[C@@H](CCNC(=O)CN)C1 258767462 573539911 /nfs/dbraw/zinc/53/99/11/573539911.db2.gz KROOSPWSCCLIAT-VIFPVBQESA-N 1 3 199.298 -0.207 10 0 ABAEHO C[NH2+][C@@H](C)C[C@@H]1CN(C)CCN1 259495048 573538708 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171.288 -0.125 10 0 ABAEHO C[C@H]([NH2+]C[C@@H](C)O)C1CNC1 686246824 573545160 /nfs/dbraw/zinc/54/51/60/573545160.db2.gz GODLTJBIFWPLIK-RQJHMYQMSA-N 1 3 158.245 -0.435 10 0 ABAEHO C[C@H](O)CN[C@@H](C)C1C[NH2+]C1 686246821 573545178 /nfs/dbraw/zinc/54/51/78/573545178.db2.gz GODLTJBIFWPLIK-BQBZGAKWSA-N 1 3 158.245 -0.435 10 0 ABAEHO C[C@H](O)C[NH2+][C@@H](C)C1CNC1 686246821 573545184 /nfs/dbraw/zinc/54/51/84/573545184.db2.gz GODLTJBIFWPLIK-BQBZGAKWSA-N 1 3 158.245 -0.435 10 0 ABAEHO C[C@@H](O)CN[C@H](C)C1C[NH2+]C1 686246823 573545332 /nfs/dbraw/zinc/54/53/32/573545332.db2.gz GODLTJBIFWPLIK-RNFRBKRXSA-N 1 3 158.245 -0.435 10 0 ABAEHO C[C@@H](O)C[NH2+][C@H](C)C1CNC1 686246823 573545337 /nfs/dbraw/zinc/54/53/37/573545337.db2.gz GODLTJBIFWPLIK-RNFRBKRXSA-N 1 3 158.245 -0.435 10 0 ABAEHO C[C@@H](CO)N[C@H](C)C1C[NH2+]C1 686246833 573545386 /nfs/dbraw/zinc/54/53/86/573545386.db2.gz HPCVYGOBADCBJE-NKWVEPMBSA-N 1 3 158.245 -0.435 10 0 ABAEHO C[C@@H](CO)[NH2+][C@H](C)C1CNC1 686246833 573545391 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DDSQPUQPUPAWFU-BIIVOSGPSA-N 1 3 158.245 -0.354 10 0 ABAEHO NC[C@H]([NH3+])CNCc1ccc[nH]1 258797197 573583341 /nfs/dbraw/zinc/58/33/41/573583341.db2.gz CBHZZWKPPSVTED-ZETCQYMHSA-N 1 3 168.244 -0.610 10 0 ABAEHO CN1CC[C@H](C(N)=O)[C@H]([NH3+])CC1 215280921 573584617 /nfs/dbraw/zinc/58/46/17/573584617.db2.gz XLAYVOKXEBCJKN-NKWVEPMBSA-N 1 3 171.244 -0.859 10 0 ABAEHO CN1CC[C@H](N(C)C(=O)CCC[NH3+])C1 258797733 573584442 /nfs/dbraw/zinc/58/44/42/573584442.db2.gz NFVBBCOILPACRV-VIFPVBQESA-N 1 3 199.298 -0.112 10 0 ABAEHO CN1CC[C@@H]([NH3+])[C@H](C(N)=O)CC1 215280967 573585112 /nfs/dbraw/zinc/58/51/12/573585112.db2.gz XLAYVOKXEBCJKN-RNFRBKRXSA-N 1 3 171.244 -0.859 10 0 ABAEHO N[C@H](C[NH3+])CNCCc1ccc[nH]1 258797453 573584657 /nfs/dbraw/zinc/58/46/57/573584657.db2.gz CCMMRKRXUWCHBO-MRVPVSSYSA-N 1 3 182.271 -0.567 10 0 ABAEHO NC[C@@H](N)C[NH2+]CCc1ccc[nH]1 258797453 573584666 /nfs/dbraw/zinc/58/46/66/573584666.db2.gz CCMMRKRXUWCHBO-MRVPVSSYSA-N 1 3 182.271 -0.567 10 0 ABAEHO NC(=O)C[C@H](C1CC1)N1CC[C@H]([NH3+])C1 215279166 573584942 /nfs/dbraw/zinc/58/49/42/573584942.db2.gz NZIFADZMKBEHHA-DTWKUNHWSA-N 1 3 197.282 -0.327 10 0 ABAEHO NC(=O)[C@@H]1CCN(C2CC2)CC[C@H]1[NH3+] 215283873 573589416 /nfs/dbraw/zinc/58/94/16/573589416.db2.gz CQJMEGKYWSXCLR-RKDXNWHRSA-N 1 3 197.282 -0.327 10 0 ABAEHO CC(C)[C@H]([C@@H](O)C[NH3+])N(C)C 259518630 573592002 /nfs/dbraw/zinc/59/20/02/573592002.db2.gz MQDNXFQREQMLCC-JGVFFNPUSA-N 1 3 160.261 -0.108 10 0 ABAEHO NC(=O)[C@H]1CCN(C2CC2)CC[C@H]1[NH3+] 215283822 573591732 /nfs/dbraw/zinc/59/17/32/573591732.db2.gz CQJMEGKYWSXCLR-DTWKUNHWSA-N 1 3 197.282 -0.327 10 0 ABAEHO C[C@H](C[NH3+])C(=O)N(C)[C@H]1CCN(C)C1 258788580 573593824 /nfs/dbraw/zinc/59/38/24/573593824.db2.gz MFIOXRIPXQKWAN-BDAKNGLRSA-N 1 3 199.298 -0.256 10 0 ABAEHO [NH3+]C[C@@H](O)CNC1CCOCC1 259134517 573594840 /nfs/dbraw/zinc/59/48/40/573594840.db2.gz UIEINHDFVNLIFO-MRVPVSSYSA-N 1 3 174.244 -0.925 10 0 ABAEHO [NH3+]C[C@H](O)CNC1CCOCC1 259134519 573595344 /nfs/dbraw/zinc/59/53/44/573595344.db2.gz UIEINHDFVNLIFO-QMMMGPOBSA-N 1 3 174.244 -0.925 10 0 ABAEHO CN1CC[C@@H](N[C@@H]2CC[NH2+]C2)C1 86729254 573596436 /nfs/dbraw/zinc/59/64/36/573596436.db2.gz DJVIUWSVMQKABU-RKDXNWHRSA-N 1 3 169.272 -0.358 10 0 ABAEHO CN(C)CCN[C@@H]1CC[NH2+]C1 86724159 573596447 /nfs/dbraw/zinc/59/64/47/573596447.db2.gz PTKOZQJXHLBLBL-MRVPVSSYSA-N 1 3 157.261 -0.501 10 0 ABAEHO C[N@@H+]1CCC[C@@]1(C)[C@H](O)CN 259527759 573601333 /nfs/dbraw/zinc/60/13/33/573601333.db2.gz AVXFEZZSNAYYCE-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1CCC[C@@]1(C)[C@H](O)CN 259527759 573601334 /nfs/dbraw/zinc/60/13/34/573601334.db2.gz AVXFEZZSNAYYCE-SFYZADRCSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@@H+]1CCC[C@]1(C)[C@@H](O)CN 259527758 573603220 /nfs/dbraw/zinc/60/32/20/573603220.db2.gz AVXFEZZSNAYYCE-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1CCC[C@]1(C)[C@@H](O)CN 259527758 573603226 /nfs/dbraw/zinc/60/32/26/573603226.db2.gz AVXFEZZSNAYYCE-JGVFFNPUSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@]1(CN)CC[N@H+](CCC(N)=O)C1 393540841 573602793 /nfs/dbraw/zinc/60/27/93/573602793.db2.gz YEUKPOYRMHVXNC-SECBINFHSA-N 1 3 185.271 -0.468 10 0 ABAEHO C[C@]1(CN)CC[N@@H+](CCC(N)=O)C1 393540841 573602797 /nfs/dbraw/zinc/60/27/97/573602797.db2.gz YEUKPOYRMHVXNC-SECBINFHSA-N 1 3 185.271 -0.468 10 0 ABAEHO C[C@]1(C[NH3+])CCN(CCC(N)=O)C1 393540841 573602802 /nfs/dbraw/zinc/60/28/02/573602802.db2.gz YEUKPOYRMHVXNC-SECBINFHSA-N 1 3 185.271 -0.468 10 0 ABAEHO CCNCC(=O)N1CC[C@@H]([NH3+])[C@@H]1C 308648153 573603384 /nfs/dbraw/zinc/60/33/84/573603384.db2.gz IVSOYRLHRIEJND-JGVFFNPUSA-N 1 3 185.271 -0.456 10 0 ABAEHO C[C@@]1(CN)CC[N@H+](CCC(N)=O)C1 393540842 573604616 /nfs/dbraw/zinc/60/46/16/573604616.db2.gz YEUKPOYRMHVXNC-VIFPVBQESA-N 1 3 185.271 -0.468 10 0 ABAEHO C[C@@]1(CN)CC[N@@H+](CCC(N)=O)C1 393540842 573604633 /nfs/dbraw/zinc/60/46/33/573604633.db2.gz YEUKPOYRMHVXNC-VIFPVBQESA-N 1 3 185.271 -0.468 10 0 ABAEHO C[C@@]1(C[NH3+])CCN(CCC(N)=O)C1 393540842 573604634 /nfs/dbraw/zinc/60/46/34/573604634.db2.gz YEUKPOYRMHVXNC-VIFPVBQESA-N 1 3 185.271 -0.468 10 0 ABAEHO N[C@@H]1CC[NH2+]CC[C@H]1O 78742560 573605204 /nfs/dbraw/zinc/60/52/04/573605204.db2.gz RYCMUPMSRZEQSF-PHDIDXHHSA-N 1 3 130.191 -0.942 10 0 ABAEHO [NH3+][C@@H]1CCNCC[C@H]1O 78742560 573605207 /nfs/dbraw/zinc/60/52/07/573605207.db2.gz RYCMUPMSRZEQSF-PHDIDXHHSA-N 1 3 130.191 -0.942 10 0 ABAEHO C[N@@H+]1CCC[C@@]1(C)[C@@H](O)CN 259527761 573605310 /nfs/dbraw/zinc/60/53/10/573605310.db2.gz AVXFEZZSNAYYCE-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[N@H+]1CCC[C@@]1(C)[C@@H](O)CN 259527761 573605318 /nfs/dbraw/zinc/60/53/18/573605318.db2.gz AVXFEZZSNAYYCE-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@]1([C@@H](O)CN)CCC[NH2+]1 259126367 573607610 /nfs/dbraw/zinc/60/76/10/573607610.db2.gz FYAPCAKUHFASSO-NKWVEPMBSA-N 1 3 144.218 -0.552 10 0 ABAEHO C[N@@H+]1CC[C@](C)(O)[C@@H](CN)C1 75543875 573608054 /nfs/dbraw/zinc/60/80/54/573608054.db2.gz OJNNWTWBVOPNDQ-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[N@H+]1CC[C@](C)(O)[C@@H](CN)C1 75543875 573608057 /nfs/dbraw/zinc/60/80/57/573608057.db2.gz OJNNWTWBVOPNDQ-YUMQZZPRSA-N 1 3 158.245 -0.352 10 0 ABAEHO CNC(=O)[C@@H](N)C[C@@H]1CCC[N@H+](C)C1 259131169 573608392 /nfs/dbraw/zinc/60/83/92/573608392.db2.gz SMFPSGAGPRATIW-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)[C@@H](N)C[C@@H]1CCC[N@@H+](C)C1 259131169 573608394 /nfs/dbraw/zinc/60/83/94/573608394.db2.gz SMFPSGAGPRATIW-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)[C@H](N)C[C@H]1CCC[N@H+](C)C1 259131173 573608429 /nfs/dbraw/zinc/60/84/29/573608429.db2.gz SMFPSGAGPRATIW-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)[C@H](N)C[C@H]1CCC[N@@H+](C)C1 259131173 573608434 /nfs/dbraw/zinc/60/84/34/573608434.db2.gz SMFPSGAGPRATIW-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO NCC1=CCC[NH2+]C1 258071733 573608894 /nfs/dbraw/zinc/60/88/94/573608894.db2.gz WARINHQJGJHFLC-UHFFFAOYSA-N 1 3 112.176 -0.135 10 0 ABAEHO [NH3+]CC1=CCCNC1 258071733 573608897 /nfs/dbraw/zinc/60/88/97/573608897.db2.gz WARINHQJGJHFLC-UHFFFAOYSA-N 1 3 112.176 -0.135 10 0 ABAEHO C[N@@H+]1CC[C@@](C)(O)[C@@H](CN)C1 75543877 573609632 /nfs/dbraw/zinc/60/96/32/573609632.db2.gz OJNNWTWBVOPNDQ-JGVFFNPUSA-N 1 3 158.245 -0.352 10 0 ABAEHO C[N@H+]1CC[C@@](C)(O)[C@@H](CN)C1 75543877 573609635 /nfs/dbraw/zinc/60/96/35/573609635.db2.gz OJNNWTWBVOPNDQ-JGVFFNPUSA-N 1 3 158.245 -0.352 10 0 ABAEHO CNC(=O)[C@@H](N)C[C@H]1CCC[N@H+](C)C1 259131160 573610663 /nfs/dbraw/zinc/61/06/63/573610663.db2.gz SMFPSGAGPRATIW-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)[C@@H](N)C[C@H]1CCC[N@@H+](C)C1 259131160 573610669 /nfs/dbraw/zinc/61/06/69/573610669.db2.gz SMFPSGAGPRATIW-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@H](NCC[NH3+])C(C)(C)O 83727034 573610767 /nfs/dbraw/zinc/61/07/67/573610767.db2.gz UMVBQVJUNUHGJT-LURJTMIESA-N 1 3 146.234 -0.306 10 0 ABAEHO C[C@@H]1CN2CCN(C)C[C@@H]2C[NH2+]1 238449882 573612321 /nfs/dbraw/zinc/61/23/21/573612321.db2.gz USDFRYTUCDWQSH-BDAKNGLRSA-N 1 3 169.272 -0.406 10 0 ABAEHO C[C@]1([C@H](O)CN)CCC[NH2+]1 259126371 573612662 /nfs/dbraw/zinc/61/26/62/573612662.db2.gz FYAPCAKUHFASSO-RNFRBKRXSA-N 1 3 144.218 -0.552 10 0 ABAEHO [NH3+][C@@H]1CCCN(CCO)CC1 107456074 573614702 /nfs/dbraw/zinc/61/47/02/573614702.db2.gz IEDWHYWIQASXLK-MRVPVSSYSA-N 1 3 158.245 -0.208 10 0 ABAEHO CC[N@@H+]1CC[C@@](N)(CCO)C1 107456053 573615281 /nfs/dbraw/zinc/61/52/81/573615281.db2.gz QTQATYRIXWROGH-MRVPVSSYSA-N 1 3 158.245 -0.208 10 0 ABAEHO CC[N@H+]1CC[C@@](N)(CCO)C1 107456053 573615285 /nfs/dbraw/zinc/61/52/85/573615285.db2.gz QTQATYRIXWROGH-MRVPVSSYSA-N 1 3 158.245 -0.208 10 0 ABAEHO CCC[N@@H+]1CC[C@](O)(CN)C1 107456068 573615300 /nfs/dbraw/zinc/61/53/00/573615300.db2.gz AKAKUGQQVDBNQX-QMMMGPOBSA-N 1 3 158.245 -0.208 10 0 ABAEHO CCC[N@H+]1CC[C@](O)(CN)C1 107456068 573615304 /nfs/dbraw/zinc/61/53/04/573615304.db2.gz AKAKUGQQVDBNQX-QMMMGPOBSA-N 1 3 158.245 -0.208 10 0 ABAEHO CCCN1CC[C@](O)(C[NH3+])C1 107456068 573615309 /nfs/dbraw/zinc/61/53/09/573615309.db2.gz AKAKUGQQVDBNQX-QMMMGPOBSA-N 1 3 158.245 -0.208 10 0 ABAEHO C[C@H](N)[C@@H]1CN(C)CC[NH2+]1 259530769 573618247 /nfs/dbraw/zinc/61/82/47/573618247.db2.gz STWUTAANBKLONS-BQBZGAKWSA-N 1 3 143.234 -0.763 10 0 ABAEHO CC[N@@H+]1CC[C@@](O)(CN)C1 107455048 573618804 /nfs/dbraw/zinc/61/88/04/573618804.db2.gz AESYOCZNERCLAC-SSDOTTSWSA-N 1 3 144.218 -0.598 10 0 ABAEHO CC[N@H+]1CC[C@@](O)(CN)C1 107455048 573618811 /nfs/dbraw/zinc/61/88/11/573618811.db2.gz AESYOCZNERCLAC-SSDOTTSWSA-N 1 3 144.218 -0.598 10 0 ABAEHO CCN1CC[C@@](O)(C[NH3+])C1 107455048 573618817 /nfs/dbraw/zinc/61/88/17/573618817.db2.gz AESYOCZNERCLAC-SSDOTTSWSA-N 1 3 144.218 -0.598 10 0 ABAEHO C[C@@H](N)[C@H]1CN(C)CC[NH2+]1 259530779 573619565 /nfs/dbraw/zinc/61/95/65/573619565.db2.gz STWUTAANBKLONS-RNFRBKRXSA-N 1 3 143.234 -0.763 10 0 ABAEHO CN1C[C@@H](N)[C@@H]2C[N@H+](C)CC[C@H]21 107457484 573620633 /nfs/dbraw/zinc/62/06/33/573620633.db2.gz YNXXUDQZOOWCRV-DJLDLDEBSA-N 1 3 169.272 -0.421 10 0 ABAEHO CN1C[C@@H](N)[C@@H]2C[N@@H+](C)CC[C@H]21 107457484 573620641 /nfs/dbraw/zinc/62/06/41/573620641.db2.gz YNXXUDQZOOWCRV-DJLDLDEBSA-N 1 3 169.272 -0.421 10 0 ABAEHO CCNCC(=O)N[C@@H]1CC[NH2+]C[C@H]1C 308872902 573620987 /nfs/dbraw/zinc/62/09/87/573620987.db2.gz LOCGQZHVFDUDHB-RKDXNWHRSA-N 1 3 199.298 -0.290 10 0 ABAEHO CN1CC[C@H]2[NH2+]CCN(C)[C@@H]2C1 107457492 573621057 /nfs/dbraw/zinc/62/10/57/573621057.db2.gz ARUKZTYWLKVPRV-RKDXNWHRSA-N 1 3 169.272 -0.406 10 0 ABAEHO CC(C)[C@H](CNC(=O)CN)[NH+](C)C 40825408 573621239 /nfs/dbraw/zinc/62/12/39/573621239.db2.gz KGHFXLNNYDZROO-QMMMGPOBSA-N 1 3 187.287 -0.353 10 0 ABAEHO CCNCC(=O)N[C@@H]1CC[NH2+]C[C@@H]1C 308872898 573621254 /nfs/dbraw/zinc/62/12/54/573621254.db2.gz LOCGQZHVFDUDHB-DTWKUNHWSA-N 1 3 199.298 -0.290 10 0 ABAEHO CC[C@H](C[NH3+])NCCCO 83775317 573621274 /nfs/dbraw/zinc/62/12/74/573621274.db2.gz PWORMVVGNRMVTN-SSDOTTSWSA-N 1 3 146.234 -0.304 10 0 ABAEHO CC[C@](C)([NH3+])C(=O)N1CCCNCC1 86802348 573623045 /nfs/dbraw/zinc/62/30/45/573623045.db2.gz NMFKIDFUJOYRMD-JTQLQIEISA-N 1 3 199.298 -0.064 10 0 ABAEHO C[N@H+](CCCCCO)C[C@H](O)CN 308408253 573623286 /nfs/dbraw/zinc/62/32/86/573623286.db2.gz NEFIJMBMMDNICO-SECBINFHSA-N 1 3 190.287 -0.600 10 0 ABAEHO C[N@@H+](CCCCCO)C[C@H](O)CN 308408253 573623290 /nfs/dbraw/zinc/62/32/90/573623290.db2.gz NEFIJMBMMDNICO-SECBINFHSA-N 1 3 190.287 -0.600 10 0 ABAEHO CN(CCCCCO)C[C@H](O)C[NH3+] 308408253 573623297 /nfs/dbraw/zinc/62/32/97/573623297.db2.gz NEFIJMBMMDNICO-SECBINFHSA-N 1 3 190.287 -0.600 10 0 ABAEHO CN(C)C[C@@H]1C[NH2+]C[C@H](CO)C1 107458268 573623319 /nfs/dbraw/zinc/62/33/19/573623319.db2.gz UBZUDSMKWUJHIT-DTWKUNHWSA-N 1 3 172.272 -0.234 10 0 ABAEHO C[NH+](C)C[C@@H]1CNC[C@H](CO)C1 107458268 573623327 /nfs/dbraw/zinc/62/33/27/573623327.db2.gz UBZUDSMKWUJHIT-DTWKUNHWSA-N 1 3 172.272 -0.234 10 0 ABAEHO CC(C)[C@@H](C[NH3+])NCCO 83758315 573623340 /nfs/dbraw/zinc/62/33/40/573623340.db2.gz KOTVVZCTJYVUHS-SSDOTTSWSA-N 1 3 146.234 -0.448 10 0 ABAEHO CCC[C@H](C[NH3+])NCCO 83758212 573623711 /nfs/dbraw/zinc/62/37/11/573623711.db2.gz KGAHWLBVCQYLCP-SSDOTTSWSA-N 1 3 146.234 -0.304 10 0 ABAEHO CC(C)[C@H](C[NH3+])NCCO 83758316 573623760 /nfs/dbraw/zinc/62/37/60/573623760.db2.gz KOTVVZCTJYVUHS-ZETCQYMHSA-N 1 3 146.234 -0.448 10 0 ABAEHO C[C@H]([NH3+])C[C@H]1CN(C)CCN1 259530855 573623886 /nfs/dbraw/zinc/62/38/86/573623886.db2.gz SUGHLZQVMRJRHX-YUMQZZPRSA-N 1 3 157.261 -0.373 10 0 ABAEHO C[C@@H]([NH3+])C[C@H]1CN(C)CCN1 259530852 573623937 /nfs/dbraw/zinc/62/39/37/573623937.db2.gz SUGHLZQVMRJRHX-SFYZADRCSA-N 1 3 157.261 -0.373 10 0 ABAEHO C[C@H]([NH3+])C[C@@H]1CN(C)CCN1 259530850 573624527 /nfs/dbraw/zinc/62/45/27/573624527.db2.gz SUGHLZQVMRJRHX-JGVFFNPUSA-N 1 3 157.261 -0.373 10 0 ABAEHO C[N@@H+]1CC[C@@H]2NC[C@@H](CO)C[C@@H]2C1 107460884 573624787 /nfs/dbraw/zinc/62/47/87/573624787.db2.gz DSHIMSMYJBUMLH-AEJSXWLSSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[N@H+]1CC[C@@H]2NC[C@@H](CO)C[C@@H]2C1 107460884 573624791 /nfs/dbraw/zinc/62/47/91/573624791.db2.gz DSHIMSMYJBUMLH-AEJSXWLSSA-N 1 3 184.283 -0.092 10 0 ABAEHO CC[C@H](C[NH3+])NCCO 83758253 573624967 /nfs/dbraw/zinc/62/49/67/573624967.db2.gz XDMQJHJBGCNMTJ-ZCFIWIBFSA-N 1 3 132.207 -0.694 10 0 ABAEHO C[C@H](CN)[NH2+]CCN(C)C 83763235 573625003 /nfs/dbraw/zinc/62/50/03/573625003.db2.gz UFSFOUJMNNLMEC-SSDOTTSWSA-N 1 3 145.250 -0.515 10 0 ABAEHO C[C@H](C[NH3+])NCCN(C)C 83763235 573625007 /nfs/dbraw/zinc/62/50/07/573625007.db2.gz UFSFOUJMNNLMEC-SSDOTTSWSA-N 1 3 145.250 -0.515 10 0 ABAEHO CN(C)C[C@H]1C[NH2+]C[C@@H](CO)C1 107458262 573625010 /nfs/dbraw/zinc/62/50/10/573625010.db2.gz UBZUDSMKWUJHIT-BDAKNGLRSA-N 1 3 172.272 -0.234 10 0 ABAEHO C[NH+](C)C[C@H]1CNC[C@@H](CO)C1 107458262 573625015 /nfs/dbraw/zinc/62/50/15/573625015.db2.gz UBZUDSMKWUJHIT-BDAKNGLRSA-N 1 3 172.272 -0.234 10 0 ABAEHO CC[C@@H](C[NH3+])NCCCO 83775316 573626054 /nfs/dbraw/zinc/62/60/54/573626054.db2.gz PWORMVVGNRMVTN-ZETCQYMHSA-N 1 3 146.234 -0.304 10 0 ABAEHO C[C@@H](C[NH3+])NCCCO 83775421 573626223 /nfs/dbraw/zinc/62/62/23/573626223.db2.gz ZPVDPMMNPWSWMD-LURJTMIESA-N 1 3 132.207 -0.694 10 0 ABAEHO C[N@H+](CCCCCO)C[C@@H](O)CN 308408254 573626240 /nfs/dbraw/zinc/62/62/40/573626240.db2.gz NEFIJMBMMDNICO-VIFPVBQESA-N 1 3 190.287 -0.600 10 0 ABAEHO C[N@@H+](CCCCCO)C[C@@H](O)CN 308408254 573626244 /nfs/dbraw/zinc/62/62/44/573626244.db2.gz NEFIJMBMMDNICO-VIFPVBQESA-N 1 3 190.287 -0.600 10 0 ABAEHO CN(CCCCCO)C[C@@H](O)C[NH3+] 308408254 573626250 /nfs/dbraw/zinc/62/62/50/573626250.db2.gz NEFIJMBMMDNICO-VIFPVBQESA-N 1 3 190.287 -0.600 10 0 ABAEHO CC[C@](C)(C[NH3+])NCCO 83758318 573626251 /nfs/dbraw/zinc/62/62/51/573626251.db2.gz YFSLSVYVWIRCPI-SSDOTTSWSA-N 1 3 146.234 -0.304 10 0 ABAEHO CC[C@](C)(N)C(=O)NCCCC[NH3+] 86804757 573626816 /nfs/dbraw/zinc/62/68/16/573626816.db2.gz QLCBWMHGWMPVNL-VIFPVBQESA-N 1 3 187.287 -0.031 10 0 ABAEHO NC[C@@]1(CC(N)=O)C[C@@H]2CCC[N@H+]2C1 215295693 573633686 /nfs/dbraw/zinc/63/36/86/573633686.db2.gz RELBZPRIZUBKDZ-WPRPVWTQSA-N 1 3 197.282 -0.325 10 0 ABAEHO NC[C@@]1(CC(N)=O)CC[N@@H+]2CCC[C@@H]21 215295347 573634167 /nfs/dbraw/zinc/63/41/67/573634167.db2.gz XSOPTKWHJJRKJI-SCZZXKLOSA-N 1 3 197.282 -0.325 10 0 ABAEHO NC[C@@]1(CC(N)=O)CC[N@H+]2CCC[C@@H]21 215295347 573634170 /nfs/dbraw/zinc/63/41/70/573634170.db2.gz XSOPTKWHJJRKJI-SCZZXKLOSA-N 1 3 197.282 -0.325 10 0 ABAEHO NC(=O)C[C@]1(C[NH3+])CCN(C2CC2)C1 215299515 573633504 /nfs/dbraw/zinc/63/35/04/573633504.db2.gz SSGLYVBKTNIJLM-JTQLQIEISA-N 1 3 197.282 -0.325 10 0 ABAEHO NC[C@@]1(CC(N)=O)CC[N@@H+](C2CC2)C1 215299515 573633510 /nfs/dbraw/zinc/63/35/10/573633510.db2.gz SSGLYVBKTNIJLM-JTQLQIEISA-N 1 3 197.282 -0.325 10 0 ABAEHO NC[C@@]1(CC(N)=O)CC[N@H+](C2CC2)C1 215299515 573633516 /nfs/dbraw/zinc/63/35/16/573633516.db2.gz SSGLYVBKTNIJLM-JTQLQIEISA-N 1 3 197.282 -0.325 10 0 ABAEHO C[C@H]([NH3+])CNC(=O)[C@H](N)C(C)(C)C 308650679 573633622 /nfs/dbraw/zinc/63/36/22/573633622.db2.gz KHEYUSDDPAESNT-BQBZGAKWSA-N 1 3 187.287 -0.177 10 0 ABAEHO NC[C@@]1(CC(N)=O)C[C@@H]2CCC[N@@H+]2C1 215295693 573633679 /nfs/dbraw/zinc/63/36/79/573633679.db2.gz RELBZPRIZUBKDZ-WPRPVWTQSA-N 1 3 197.282 -0.325 10 0 ABAEHO CC[N@@H+]1CC[C@@](CN)(CC(N)=O)C1 215298878 573633909 /nfs/dbraw/zinc/63/39/09/573633909.db2.gz JQIPXFYAGUECSD-VIFPVBQESA-N 1 3 185.271 -0.468 10 0 ABAEHO CC[N@H+]1CC[C@@](CN)(CC(N)=O)C1 215298878 573633913 /nfs/dbraw/zinc/63/39/13/573633913.db2.gz JQIPXFYAGUECSD-VIFPVBQESA-N 1 3 185.271 -0.468 10 0 ABAEHO CCN1CC[C@@](C[NH3+])(CC(N)=O)C1 215298878 573633919 /nfs/dbraw/zinc/63/39/19/573633919.db2.gz JQIPXFYAGUECSD-VIFPVBQESA-N 1 3 185.271 -0.468 10 0 ABAEHO CC[C@H](C)[C@H](N)C(=O)N[C@@H]1C[C@@H]1[NH3+] 308650695 573634135 /nfs/dbraw/zinc/63/41/35/573634135.db2.gz KHLBTTFXCHYNIY-HSNKUXOKSA-N 1 3 185.271 -0.424 10 0 ABAEHO CC(C)[NH+]1CCC([C@@H](N)C(N)=O)CC1 215297811 573635146 /nfs/dbraw/zinc/63/51/46/573635146.db2.gz CZWJUJLIFYLVBZ-SECBINFHSA-N 1 3 199.298 -0.081 10 0 ABAEHO C[C@@H]([NH3+])CNC(=O)[C@H](N)C(C)(C)C 308650682 573635403 /nfs/dbraw/zinc/63/54/03/573635403.db2.gz KHEYUSDDPAESNT-RQJHMYQMSA-N 1 3 187.287 -0.177 10 0 ABAEHO CC[NH+]1CCC([C@@H](N)C(N)=O)CC1 215293637 573635516 /nfs/dbraw/zinc/63/55/16/573635516.db2.gz HGAAEKJVYABUBA-MRVPVSSYSA-N 1 3 185.271 -0.469 10 0 ABAEHO CC[C@H](C)[C@H](N)C(=O)N[C@@H]1C[C@H]1[NH3+] 308650696 573635644 /nfs/dbraw/zinc/63/56/44/573635644.db2.gz KHLBTTFXCHYNIY-OSMVPFSASA-N 1 3 185.271 -0.424 10 0 ABAEHO NC[C@]1(CC(N)=O)C[C@@H]2CCC[N@@H+]2C1 215295603 573635629 /nfs/dbraw/zinc/63/56/29/573635629.db2.gz RELBZPRIZUBKDZ-WCBMZHEXSA-N 1 3 197.282 -0.325 10 0 ABAEHO NC[C@]1(CC(N)=O)C[C@@H]2CCC[N@H+]2C1 215295603 573635630 /nfs/dbraw/zinc/63/56/30/573635630.db2.gz RELBZPRIZUBKDZ-WCBMZHEXSA-N 1 3 197.282 -0.325 10 0 ABAEHO NC[C@@]1(CC(N)=O)C[C@H]2CCC[N@@H+]2C1 215295647 573635689 /nfs/dbraw/zinc/63/56/89/573635689.db2.gz RELBZPRIZUBKDZ-SCZZXKLOSA-N 1 3 197.282 -0.325 10 0 ABAEHO NC[C@@]1(CC(N)=O)C[C@H]2CCC[N@H+]2C1 215295647 573635693 /nfs/dbraw/zinc/63/56/93/573635693.db2.gz RELBZPRIZUBKDZ-SCZZXKLOSA-N 1 3 197.282 -0.325 10 0 ABAEHO CC(C)(C)[C@H]([NH3+])[C@@H](O)CN 259537146 573641020 /nfs/dbraw/zinc/64/10/20/573641020.db2.gz TXBHAVNAIZWBIS-NTSWFWBYSA-N 1 3 146.234 -0.321 10 0 ABAEHO CC(C)(C)[C@H](N)[C@@H](O)C[NH3+] 259537146 573641023 /nfs/dbraw/zinc/64/10/23/573641023.db2.gz TXBHAVNAIZWBIS-NTSWFWBYSA-N 1 3 146.234 -0.321 10 0 ABAEHO CNC(=O)CN(C)C[C@H]1CC[C@@H]([NH3+])C1 308651617 573641239 /nfs/dbraw/zinc/64/12/39/573641239.db2.gz KNTYKCABQZIGBP-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO CC(C)[N@@H+]1CC[C@](CN)(CC(N)=O)C1 215299691 573641753 /nfs/dbraw/zinc/64/17/53/573641753.db2.gz GCYXOAOJRMIUDV-SNVBAGLBSA-N 1 3 199.298 -0.079 10 0 ABAEHO CC(C)[N@H+]1CC[C@](CN)(CC(N)=O)C1 215299691 573641758 /nfs/dbraw/zinc/64/17/58/573641758.db2.gz GCYXOAOJRMIUDV-SNVBAGLBSA-N 1 3 199.298 -0.079 10 0 ABAEHO CC(C)N1CC[C@](C[NH3+])(CC(N)=O)C1 215299691 573641762 /nfs/dbraw/zinc/64/17/62/573641762.db2.gz GCYXOAOJRMIUDV-SNVBAGLBSA-N 1 3 199.298 -0.079 10 0 ABAEHO CC[C@H](N)C(=O)NC[C@@H]1CC[NH2+]C1 308652356 573641810 /nfs/dbraw/zinc/64/18/10/573641810.db2.gz LLCOUOMHIQFUBV-SFYZADRCSA-N 1 3 185.271 -0.551 10 0 ABAEHO CC[C@H](N)C(=O)NC[C@H]1CC[NH2+]C1 308652357 573641917 /nfs/dbraw/zinc/64/19/17/573641917.db2.gz LLCOUOMHIQFUBV-YUMQZZPRSA-N 1 3 185.271 -0.551 10 0 ABAEHO CNC(=O)CN(C)C[C@@H]1CC[C@@H]([NH3+])C1 308651619 573642008 /nfs/dbraw/zinc/64/20/08/573642008.db2.gz KNTYKCABQZIGBP-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CC(C)(C)[C@H]([NH3+])[C@H](O)CN 259537147 573642152 /nfs/dbraw/zinc/64/21/52/573642152.db2.gz TXBHAVNAIZWBIS-PHDIDXHHSA-N 1 3 146.234 -0.321 10 0 ABAEHO CC(C)(C)[C@H](N)[C@H](O)C[NH3+] 259537147 573642156 /nfs/dbraw/zinc/64/21/56/573642156.db2.gz TXBHAVNAIZWBIS-PHDIDXHHSA-N 1 3 146.234 -0.321 10 0 ABAEHO CN(C)CCN[C@H]1CCC[NH2+]C1 43323594 573644475 /nfs/dbraw/zinc/64/44/75/573644475.db2.gz BLFYQRZPBKAAAB-VIFPVBQESA-N 1 3 171.288 -0.110 10 0 ABAEHO C[C@@H](N)C(=O)CC[NH+](C)C 82409187 573643675 /nfs/dbraw/zinc/64/36/75/573643675.db2.gz FSNGHMNNFXXQQE-ZCFIWIBFSA-N 1 3 144.218 -0.146 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@@H](CN)C12COC2 107781405 573643775 /nfs/dbraw/zinc/64/37/75/573643775.db2.gz MZUOMFLCWJBRFZ-HTQZYQBOSA-N 1 3 170.256 -0.183 10 0 ABAEHO C[C@H](CCC[NH3+])N1CCNC(=O)CC1 308653885 573644346 /nfs/dbraw/zinc/64/43/46/573644346.db2.gz MFHJHWGAPXXMFS-SECBINFHSA-N 1 3 199.298 -0.064 10 0 ABAEHO NC[C@H]1C[NH2+]CCC12COC2 107781461 573644823 /nfs/dbraw/zinc/64/48/23/573644823.db2.gz KUTSAYXCILFJCY-ZETCQYMHSA-N 1 3 156.229 -0.429 10 0 ABAEHO [NH3+]C[C@H]1CNCCC12COC2 107781461 573644828 /nfs/dbraw/zinc/64/48/28/573644828.db2.gz KUTSAYXCILFJCY-ZETCQYMHSA-N 1 3 156.229 -0.429 10 0 ABAEHO C[C@@H](N)C(=O)NCC[C@H]1CC[N@H+](C)C1 258830467 573645773 /nfs/dbraw/zinc/64/57/73/573645773.db2.gz PMQNONCRZVYPMY-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@@H](N)C(=O)NCC[C@H]1CC[N@@H+](C)C1 258830467 573645779 /nfs/dbraw/zinc/64/57/79/573645779.db2.gz PMQNONCRZVYPMY-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@H]1C[NH2+]C[C@H](CN)C12COC2 107781403 573645945 /nfs/dbraw/zinc/64/59/45/573645945.db2.gz MZUOMFLCWJBRFZ-YUMQZZPRSA-N 1 3 170.256 -0.183 10 0 ABAEHO C[C@H]1C[NH2+]C[C@@H](CN)C12COC2 107781407 573646044 /nfs/dbraw/zinc/64/60/44/573646044.db2.gz MZUOMFLCWJBRFZ-JGVFFNPUSA-N 1 3 170.256 -0.183 10 0 ABAEHO C[C@H](N)C(=O)NCC[C@@H]1CC[N@H+](C)C1 258830468 573649449 /nfs/dbraw/zinc/64/94/49/573649449.db2.gz PMQNONCRZVYPMY-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@H](N)C(=O)NCC[C@@H]1CC[N@@H+](C)C1 258830468 573649453 /nfs/dbraw/zinc/64/94/53/573649453.db2.gz PMQNONCRZVYPMY-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO NC[C@@H]1C[NH2+]CCC12COC2 107781462 573649459 /nfs/dbraw/zinc/64/94/59/573649459.db2.gz KUTSAYXCILFJCY-SSDOTTSWSA-N 1 3 156.229 -0.429 10 0 ABAEHO [NH3+]C[C@@H]1CNCCC12COC2 107781462 573649466 /nfs/dbraw/zinc/64/94/66/573649466.db2.gz KUTSAYXCILFJCY-SSDOTTSWSA-N 1 3 156.229 -0.429 10 0 ABAEHO C[N@H+](C[C@H](N)CN)C1CCC1 258829749 573649841 /nfs/dbraw/zinc/64/98/41/573649841.db2.gz DFVTYQXKQAJANS-SSDOTTSWSA-N 1 3 157.261 -0.243 10 0 ABAEHO C[N@@H+](C[C@H](N)CN)C1CCC1 258829749 573649844 /nfs/dbraw/zinc/64/98/44/573649844.db2.gz DFVTYQXKQAJANS-SSDOTTSWSA-N 1 3 157.261 -0.243 10 0 ABAEHO CN(C[C@H](N)C[NH3+])C1CCC1 258829749 573649850 /nfs/dbraw/zinc/64/98/50/573649850.db2.gz DFVTYQXKQAJANS-SSDOTTSWSA-N 1 3 157.261 -0.243 10 0 ABAEHO C[N@H+](C[C@@H](N)CN)C1CCC1 258829752 573649916 /nfs/dbraw/zinc/64/99/16/573649916.db2.gz DFVTYQXKQAJANS-ZETCQYMHSA-N 1 3 157.261 -0.243 10 0 ABAEHO C[N@@H+](C[C@@H](N)CN)C1CCC1 258829752 573649922 /nfs/dbraw/zinc/64/99/22/573649922.db2.gz DFVTYQXKQAJANS-ZETCQYMHSA-N 1 3 157.261 -0.243 10 0 ABAEHO CN(C[C@@H](N)C[NH3+])C1CCC1 258829752 573649927 /nfs/dbraw/zinc/64/99/27/573649927.db2.gz DFVTYQXKQAJANS-ZETCQYMHSA-N 1 3 157.261 -0.243 10 0 ABAEHO CC[C@@H](N)C(=O)NCCC1([NH3+])CC1 308657682 573650117 /nfs/dbraw/zinc/65/01/17/573650117.db2.gz OTQNIVKEQZTSME-SSDOTTSWSA-N 1 3 185.271 -0.279 10 0 ABAEHO CC[C@H](N)C(=O)NCCC1([NH3+])CC1 308657683 573650349 /nfs/dbraw/zinc/65/03/49/573650349.db2.gz OTQNIVKEQZTSME-ZETCQYMHSA-N 1 3 185.271 -0.279 10 0 ABAEHO NCc1cc2c([nH]c1=O)CC[NH2+]CC2 257839800 573650851 /nfs/dbraw/zinc/65/08/51/573650851.db2.gz LTCFBKTYJHETJD-UHFFFAOYSA-N 1 3 193.250 -0.066 10 0 ABAEHO CCC[C@@H]([NH3+])CNC(=O)[C@@H](N)CC 308655788 573651263 /nfs/dbraw/zinc/65/12/63/573651263.db2.gz OBTDEKPVXOKMPI-SFYZADRCSA-N 1 3 187.287 -0.033 10 0 ABAEHO C[C@H](N)[C@@]1(O)CC[NH2+]C1 257840626 573652220 /nfs/dbraw/zinc/65/22/20/573652220.db2.gz NTWVWGVXZCLDOB-NTSWFWBYSA-N 1 3 130.191 -0.942 10 0 ABAEHO C1CC(NCN2CC[NH2+]CC2)C1 258839867 573653716 /nfs/dbraw/zinc/65/37/16/573653716.db2.gz CBIHNPPFQMQFMR-UHFFFAOYSA-N 1 3 169.272 -0.009 10 0 ABAEHO C[NH2+]CC1(C(=O)NCCN(C)C)CC1 258851193 573658969 /nfs/dbraw/zinc/65/89/69/573658969.db2.gz XQPIJHCJUPSFBH-UHFFFAOYSA-N 1 3 199.298 -0.336 10 0 ABAEHO C[C@@H](CN(C)C)N1C[C@H](C[NH3+])CC1=O 130707427 573659858 /nfs/dbraw/zinc/65/98/58/573659858.db2.gz IVKWXJRWXQKKPH-IUCAKERBSA-N 1 3 199.298 -0.256 10 0 ABAEHO CNCC(=O)NC[C@H]1CCC[C@H]1[NH3+] 308664701 573660150 /nfs/dbraw/zinc/66/01/50/573660150.db2.gz RWLASBQFEVGIGY-HTQZYQBOSA-N 1 3 185.271 -0.551 10 0 ABAEHO C[C@H](CN(C)C)N1C[C@H](C[NH3+])CC1=O 130707646 573660269 /nfs/dbraw/zinc/66/02/69/573660269.db2.gz IVKWXJRWXQKKPH-BDAKNGLRSA-N 1 3 199.298 -0.256 10 0 ABAEHO CNCC(=O)NC[C@@H]1CCC[C@H]1[NH3+] 308664702 573660414 /nfs/dbraw/zinc/66/04/14/573660414.db2.gz RWLASBQFEVGIGY-JGVFFNPUSA-N 1 3 185.271 -0.551 10 0 ABAEHO NCC1(N2CCCCC2)C[NH2+]C1 258509140 573660445 /nfs/dbraw/zinc/66/04/45/573660445.db2.gz LDYCRHQWGORSLF-UHFFFAOYSA-N 1 3 169.272 -0.227 10 0 ABAEHO CNCC(=O)NC[C@@H]1CCC[C@@H]1[NH3+] 308664704 573660687 /nfs/dbraw/zinc/66/06/87/573660687.db2.gz RWLASBQFEVGIGY-YUMQZZPRSA-N 1 3 185.271 -0.551 10 0 ABAEHO CN1CCC[C@@H](NCC2C[NH2+]C2)C1 258847597 573660753 /nfs/dbraw/zinc/66/07/53/573660753.db2.gz HMSNLSGMXNFXHZ-SNVBAGLBSA-N 1 3 183.299 -0.110 10 0 ABAEHO C[NH+](C)CC(C)(C)NC(=O)C1(N)CC1 308666409 573661012 /nfs/dbraw/zinc/66/10/12/573661012.db2.gz GDRPUNFLWJPXTA-UHFFFAOYSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@H]1C[NH2+]CCNCCCN1 238472832 573661060 /nfs/dbraw/zinc/66/10/60/573661060.db2.gz ACVZNDCABXDQQK-QMMMGPOBSA-N 1 3 157.261 -0.453 10 0 ABAEHO C[C@H]1CNCCNCCC[NH2+]1 238472832 573661066 /nfs/dbraw/zinc/66/10/66/573661066.db2.gz ACVZNDCABXDQQK-QMMMGPOBSA-N 1 3 157.261 -0.453 10 0 ABAEHO N[C@H](C[NH3+])CNC[C@@H]1CCCO1 258850435 573661465 /nfs/dbraw/zinc/66/14/65/573661465.db2.gz BIXQBJJVYKPLOF-SFYZADRCSA-N 1 3 173.260 -0.959 10 0 ABAEHO CNCC(=O)NC[C@H]1CCC[C@@H]1[NH3+] 308664703 573662081 /nfs/dbraw/zinc/66/20/81/573662081.db2.gz RWLASBQFEVGIGY-SFYZADRCSA-N 1 3 185.271 -0.551 10 0 ABAEHO NC[C@@H](N)C[NH+]1CCCC1 258861935 573664476 /nfs/dbraw/zinc/66/44/76/573664476.db2.gz CIQGCONDEBQWCW-SSDOTTSWSA-N 1 3 143.234 -0.632 10 0 ABAEHO N[C@H](C[NH3+])CN1CCCC1 258861935 573664488 /nfs/dbraw/zinc/66/44/88/573664488.db2.gz CIQGCONDEBQWCW-SSDOTTSWSA-N 1 3 143.234 -0.632 10 0 ABAEHO C[NH2+][C@H]1CCN([C@@H](C)CN(C)C)C1=O 130715345 573664923 /nfs/dbraw/zinc/66/49/23/573664923.db2.gz HDZIFKWUHYRUTR-IUCAKERBSA-N 1 3 199.298 -0.243 10 0 ABAEHO NC(=O)[C@H]1[NH2+]CC[C@@H]1CN1CCCC1 215316861 573666446 /nfs/dbraw/zinc/66/64/46/573666446.db2.gz KOBIZFWQCJJZGC-BDAKNGLRSA-N 1 3 197.282 -0.454 10 0 ABAEHO CCC[C@H](N)C(=O)N[C@@H]1C[C@@H]1[NH3+] 308416366 573666795 /nfs/dbraw/zinc/66/67/95/573666795.db2.gz QZOVIIOVDZHTKD-LYFYHCNISA-N 1 3 171.244 -0.670 10 0 ABAEHO C[NH+]1CCC2(CC[C@H](C(N)=O)N2)CC1 215316755 573666950 /nfs/dbraw/zinc/66/69/50/573666950.db2.gz HQVDPCPURDHYJA-MRVPVSSYSA-N 1 3 197.282 -0.312 10 0 ABAEHO CN1CCC2(CC[C@H](C(N)=O)[NH2+]2)CC1 215316755 573666944 /nfs/dbraw/zinc/66/69/44/573666944.db2.gz HQVDPCPURDHYJA-MRVPVSSYSA-N 1 3 197.282 -0.312 10 0 ABAEHO CN1CCC2(CC[C@@H](C(N)=O)[NH2+]2)CC1 215316799 573669933 /nfs/dbraw/zinc/66/99/33/573669933.db2.gz HQVDPCPURDHYJA-QMMMGPOBSA-N 1 3 197.282 -0.312 10 0 ABAEHO C[NH+]1CCC2(CC[C@@H](C(N)=O)N2)CC1 215316799 573669936 /nfs/dbraw/zinc/66/99/36/573669936.db2.gz HQVDPCPURDHYJA-QMMMGPOBSA-N 1 3 197.282 -0.312 10 0 ABAEHO NC[C@@H](O)[C@@H]([NH3+])c1cc[nH]c1 259154894 573673714 /nfs/dbraw/zinc/67/37/14/573673714.db2.gz BRGKMUVXQSEBHK-RQJHMYQMSA-N 1 3 155.201 -0.666 10 0 ABAEHO NC[C@@H](O)[C@H]([NH3+])c1cc[nH]c1 259154890 573671855 /nfs/dbraw/zinc/67/18/55/573671855.db2.gz BRGKMUVXQSEBHK-RNFRBKRXSA-N 1 3 155.201 -0.666 10 0 ABAEHO CN(CCc1ccc[nH]1)C[C@H]([NH3+])CN 258871520 573672325 /nfs/dbraw/zinc/67/23/25/573672325.db2.gz GCNRRCSIMFEPNM-SECBINFHSA-N 1 3 196.298 -0.225 10 0 ABAEHO NC[C@H](O)[C@H]([NH3+])c1cc[nH]c1 259154886 573674230 /nfs/dbraw/zinc/67/42/30/573674230.db2.gz BRGKMUVXQSEBHK-NKWVEPMBSA-N 1 3 155.201 -0.666 10 0 ABAEHO NC[C@H](O)[C@@H]([NH3+])c1cc[nH]c1 259154884 573674588 /nfs/dbraw/zinc/67/45/88/573674588.db2.gz BRGKMUVXQSEBHK-BQBZGAKWSA-N 1 3 155.201 -0.666 10 0 ABAEHO CN(CCc1ccc[nH]1)C[C@@H]([NH3+])CN 258871522 573674904 /nfs/dbraw/zinc/67/49/04/573674904.db2.gz GCNRRCSIMFEPNM-VIFPVBQESA-N 1 3 196.298 -0.225 10 0 ABAEHO CN(C)CCN(C)CC1([NH3+])CC1 83837489 573676482 /nfs/dbraw/zinc/67/64/82/573676482.db2.gz SDXCJYWUCOWYSU-UHFFFAOYSA-N 1 3 171.288 -0.029 10 0 ABAEHO [NH3+]C[C@@H](CO)[C@@H]1CCCCN1 107993569 573676678 /nfs/dbraw/zinc/67/66/78/573676678.db2.gz VPESKKQRSKZNGK-YUMQZZPRSA-N 1 3 158.245 -0.304 10 0 ABAEHO [NH3+]C[C@H](CO)[C@@H]1CCCCN1 107993573 573677257 /nfs/dbraw/zinc/67/72/57/573677257.db2.gz VPESKKQRSKZNGK-SFYZADRCSA-N 1 3 158.245 -0.304 10 0 ABAEHO C[C@@H]1CN(CCC(N)=O)CC[C@@H]1[NH3+] 86886688 573677397 /nfs/dbraw/zinc/67/73/97/573677397.db2.gz XVQHZZBBMIILCB-SFYZADRCSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@H]1CN(CCC(N)=O)CC[C@@H]1[NH3+] 86886690 573677500 /nfs/dbraw/zinc/67/75/00/573677500.db2.gz XVQHZZBBMIILCB-YUMQZZPRSA-N 1 3 185.271 -0.469 10 0 ABAEHO [NH3+]C[C@@H](CO)[C@H]1CCCCN1 107993572 573677514 /nfs/dbraw/zinc/67/75/14/573677514.db2.gz VPESKKQRSKZNGK-JGVFFNPUSA-N 1 3 158.245 -0.304 10 0 ABAEHO N[C@H](CO)[C@@H]1C[NH+]2CCC1CC2 107977777 573677537 /nfs/dbraw/zinc/67/75/37/573677537.db2.gz LPUXORCFROQWRX-RKDXNWHRSA-N 1 3 170.256 -0.352 10 0 ABAEHO C[N@@H+]1C[C@@H]2C3CCN(CC3)[C@@H]2[C@@H]1CN 107978430 573678069 /nfs/dbraw/zinc/67/80/69/573678069.db2.gz ZKQYTSOKXPAOFV-VWYCJHECSA-N 1 3 195.310 -0.031 10 0 ABAEHO C[N@H+]1C[C@@H]2C3CCN(CC3)[C@@H]2[C@@H]1CN 107978430 573678077 /nfs/dbraw/zinc/67/80/77/573678077.db2.gz ZKQYTSOKXPAOFV-VWYCJHECSA-N 1 3 195.310 -0.031 10 0 ABAEHO CN1C[C@@H]2C3CCN(CC3)[C@@H]2[C@@H]1C[NH3+] 107978430 573678085 /nfs/dbraw/zinc/67/80/85/573678085.db2.gz ZKQYTSOKXPAOFV-VWYCJHECSA-N 1 3 195.310 -0.031 10 0 ABAEHO CCN(CC)CC(=O)NC1C[NH2+]C1 308875593 573680246 /nfs/dbraw/zinc/68/02/46/573680246.db2.gz NBGGBFBPOUBTKO-UHFFFAOYSA-N 1 3 185.271 -0.584 10 0 ABAEHO N[C@H](CO)[C@H]1C[NH+]2CCC1CC2 107977783 573681173 /nfs/dbraw/zinc/68/11/73/573681173.db2.gz LPUXORCFROQWRX-DTWKUNHWSA-N 1 3 170.256 -0.352 10 0 ABAEHO CCN[C@@]1(CN)CCC[NH2+]C1 258510824 573684155 /nfs/dbraw/zinc/68/41/55/573684155.db2.gz LGSRENJQBLLDTL-MRVPVSSYSA-N 1 3 157.261 -0.323 10 0 ABAEHO CCN[C@@]1(C[NH3+])CCCNC1 258510824 573684158 /nfs/dbraw/zinc/68/41/58/573684158.db2.gz LGSRENJQBLLDTL-MRVPVSSYSA-N 1 3 157.261 -0.323 10 0 ABAEHO CNCC(=O)NC(C)(C)C[NH+](C)C 308668697 573683795 /nfs/dbraw/zinc/68/37/95/573683795.db2.gz RXXFUSHMEAMXEY-UHFFFAOYSA-N 1 3 187.287 -0.338 10 0 ABAEHO Nc1nn(C2C[NH2+]C2)c2c1CCNC2 257846545 573684248 /nfs/dbraw/zinc/68/42/48/573684248.db2.gz NSOKHRIYOQPTQL-UHFFFAOYSA-N 1 3 193.254 -0.745 10 0 ABAEHO CCC[C@H](N)C(=O)N[C@H]1C[C@H]1[NH3+] 308416709 573686834 /nfs/dbraw/zinc/68/68/34/573686834.db2.gz QZOVIIOVDZHTKD-XVMARJQXSA-N 1 3 171.244 -0.670 10 0 ABAEHO Cc1cc(N2CC[C@H]([NH3+])C2)nc(N)n1 238478941 573688011 /nfs/dbraw/zinc/68/80/11/573688011.db2.gz CCBZOLROSZEDQC-ZETCQYMHSA-N 1 3 193.254 -0.095 10 0 ABAEHO C[C@@H](C[NH+](C)C)NC(=O)CN 83883950 573688820 /nfs/dbraw/zinc/68/88/20/573688820.db2.gz VTXLQXFWYCIOHG-LURJTMIESA-N 1 3 159.233 -0.989 10 0 ABAEHO CCC[C@H](N)C(=O)N[C@@H]1C[C@H]1[NH3+] 308416703 573689389 /nfs/dbraw/zinc/68/93/89/573689389.db2.gz QZOVIIOVDZHTKD-RRKCRQDMSA-N 1 3 171.244 -0.670 10 0 ABAEHO CCCC[C@H](N)C(=O)N[C@H]1C[C@H]1[NH3+] 308678579 573689444 /nfs/dbraw/zinc/68/94/44/573689444.db2.gz XAMGEGYKKWUCBM-RNJXMRFFSA-N 1 3 185.271 -0.280 10 0 ABAEHO CCCC[C@H](N)C(=O)N[C@@H]1C[C@H]1[NH3+] 308678581 573689486 /nfs/dbraw/zinc/68/94/86/573689486.db2.gz XAMGEGYKKWUCBM-XLPZGREQSA-N 1 3 185.271 -0.280 10 0 ABAEHO CC(C)C[C@H](N)C(=O)N[C@H]1C[C@@H]1[NH3+] 308677031 573690009 /nfs/dbraw/zinc/69/00/09/573690009.db2.gz WNFXKSIYKVSNGZ-FXQIFTODSA-N 1 3 185.271 -0.424 10 0 ABAEHO NC[C@@H]1CN(C[C@H]2CCCO2)CC[NH2+]1 259161729 573690310 /nfs/dbraw/zinc/69/03/10/573690310.db2.gz GDBAMDSOFIAYLI-NXEZZACHSA-N 1 3 199.298 -0.602 10 0 ABAEHO Cc1cc(N2CC[C@@H]([NH3+])C2)nc(N)n1 238478624 573690440 /nfs/dbraw/zinc/69/04/40/573690440.db2.gz CCBZOLROSZEDQC-SSDOTTSWSA-N 1 3 193.254 -0.095 10 0 ABAEHO CN(C)[C@@H](CO)[C@@H]1CC[N@@H+](C)C1 259165534 573691159 /nfs/dbraw/zinc/69/11/59/573691159.db2.gz WAJNGBGTZGGCBE-BDAKNGLRSA-N 1 3 172.272 -0.139 10 0 ABAEHO CN(C)[C@H](CO)[C@H]1CC[N@H+](C)C1 259165535 573691223 /nfs/dbraw/zinc/69/12/23/573691223.db2.gz WAJNGBGTZGGCBE-DTWKUNHWSA-N 1 3 172.272 -0.139 10 0 ABAEHO CN(C)[C@H](CO)[C@H]1CC[N@@H+](C)C1 259165535 573691226 /nfs/dbraw/zinc/69/12/26/573691226.db2.gz WAJNGBGTZGGCBE-DTWKUNHWSA-N 1 3 172.272 -0.139 10 0 ABAEHO CCCC[C@H](N)C(=O)N[C@H]1C[C@@H]1[NH3+] 308678577 573691251 /nfs/dbraw/zinc/69/12/51/573691251.db2.gz XAMGEGYKKWUCBM-FXQIFTODSA-N 1 3 185.271 -0.280 10 0 ABAEHO CCCC[C@H](N)C(=O)N[C@@H]1C[C@@H]1[NH3+] 308678576 573691558 /nfs/dbraw/zinc/69/15/58/573691558.db2.gz XAMGEGYKKWUCBM-BIIVOSGPSA-N 1 3 185.271 -0.280 10 0 ABAEHO CN1CC[C@H](N2CC[C@H]3C[NH2+]C[C@H]32)C1 686249833 573691623 /nfs/dbraw/zinc/69/16/23/573691623.db2.gz GWOGZUUXGJVFJE-GARJFASQSA-N 1 3 195.310 -0.016 10 0 ABAEHO CC[NH2+][C@@H](C)CNC(=O)[C@@H](N)CC 308674764 573692831 /nfs/dbraw/zinc/69/28/31/573692831.db2.gz VWSHWRSQUQHCII-YUMQZZPRSA-N 1 3 187.287 -0.162 10 0 ABAEHO CC(C)C[C@H](N)C(=O)N[C@H]1C[C@H]1[NH3+] 308677030 573692887 /nfs/dbraw/zinc/69/28/87/573692887.db2.gz WNFXKSIYKVSNGZ-CSMHCCOUSA-N 1 3 185.271 -0.424 10 0 ABAEHO CN1CCC[C@@H]1[C@H]1OC[C@@H](C[NH3+])O1 259164904 573694397 /nfs/dbraw/zinc/69/43/97/573694397.db2.gz ISGSNWJKGJVFGL-HLTSFMKQSA-N 1 3 186.255 -0.219 10 0 ABAEHO CN1CCC[C@@H]1[C@H]1OC[C@H](C[NH3+])O1 259164906 573694084 /nfs/dbraw/zinc/69/40/84/573694084.db2.gz ISGSNWJKGJVFGL-YIZRAAEISA-N 1 3 186.255 -0.219 10 0 ABAEHO CN1CCC[C@@H]1[C@@H]1OC[C@H](C[NH3+])O1 259164903 573694351 /nfs/dbraw/zinc/69/43/51/573694351.db2.gz ISGSNWJKGJVFGL-DJLDLDEBSA-N 1 3 186.255 -0.219 10 0 ABAEHO CN1CCC(C)(NC(=O)CC[NH3+])CC1 83907710 573699929 /nfs/dbraw/zinc/69/99/29/573699929.db2.gz JNMPGBXMCXOBDL-UHFFFAOYSA-N 1 3 199.298 -0.064 10 0 ABAEHO CNC(=[NH2+])N1CCN2CCC[C@@H]2C1 86932842 573700182 /nfs/dbraw/zinc/70/01/82/573700182.db2.gz MHSQWYZOMAUICX-MRVPVSSYSA-N 1 3 182.271 -0.079 10 0 ABAEHO C[C@@H]1CNCCN([C@@H]2CC[NH2+]C2)C1=O 259168143 573700437 /nfs/dbraw/zinc/70/04/37/573700437.db2.gz IYOZQASWWBVJOX-RKDXNWHRSA-N 1 3 197.282 -0.584 10 0 ABAEHO CCCC[C@H](N)C(=O)NC1C[NH2+]C1 308687196 573700616 /nfs/dbraw/zinc/70/06/16/573700616.db2.gz ZYNMZEWZVUZQRF-QMMMGPOBSA-N 1 3 185.271 -0.408 10 0 ABAEHO C[C@H](N)C(=O)NC1(C)CC[NH+](C)CC1 83907703 573700617 /nfs/dbraw/zinc/70/06/17/573700617.db2.gz PHBYUQUJMXGFRZ-QMMMGPOBSA-N 1 3 199.298 -0.066 10 0 ABAEHO CCC[C@](C)(N)C(=O)N[C@@H]1C[C@@H]1[NH3+] 308684425 573700640 /nfs/dbraw/zinc/70/06/40/573700640.db2.gz YVMJSUPCVIAWIU-OOZYFLPDSA-N 1 3 185.271 -0.280 10 0 ABAEHO CC[NH2+][C@@H](C)CNC(=O)C1(N)CC1 308683215 573700658 /nfs/dbraw/zinc/70/06/58/573700658.db2.gz YHOIUQOMNRSWNB-ZETCQYMHSA-N 1 3 185.271 -0.408 10 0 ABAEHO C[C@H]1CNCCN([C@H]2CC[NH2+]C2)C1=O 259168142 573701095 /nfs/dbraw/zinc/70/10/95/573701095.db2.gz IYOZQASWWBVJOX-IUCAKERBSA-N 1 3 197.282 -0.584 10 0 ABAEHO C[C@H]1CNCCN([C@@H]2CC[NH2+]C2)C1=O 259168141 573701378 /nfs/dbraw/zinc/70/13/78/573701378.db2.gz IYOZQASWWBVJOX-DTWKUNHWSA-N 1 3 197.282 -0.584 10 0 ABAEHO NCC(=O)NCC[C@H]1CCC[NH2+]C1 308682938 573703138 /nfs/dbraw/zinc/70/31/38/573703138.db2.gz YGEIUJOKHWMTBQ-MRVPVSSYSA-N 1 3 185.271 -0.549 10 0 ABAEHO NCC(=O)NCC[C@@H]1CCC[NH2+]C1 308682939 573703355 /nfs/dbraw/zinc/70/33/55/573703355.db2.gz YGEIUJOKHWMTBQ-QMMMGPOBSA-N 1 3 185.271 -0.549 10 0 ABAEHO C[C@H]1C[C@H](CN)C[N@H+]1C[C@@H](C)C(N)=O 126928996 573708066 /nfs/dbraw/zinc/70/80/66/573708066.db2.gz FXEZTSUXMVFHFU-HRDYMLBCSA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@H]1C[C@H](CN)C[N@@H+]1C[C@@H](C)C(N)=O 126928996 573708070 /nfs/dbraw/zinc/70/80/70/573708070.db2.gz FXEZTSUXMVFHFU-HRDYMLBCSA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@H]1C[C@@H](CN)C[N@H+]1C[C@@H](C)C(N)=O 126929437 573709484 /nfs/dbraw/zinc/70/94/84/573709484.db2.gz FXEZTSUXMVFHFU-VGMNWLOBSA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@H]1C[C@@H](CN)C[N@@H+]1C[C@@H](C)C(N)=O 126929437 573709491 /nfs/dbraw/zinc/70/94/91/573709491.db2.gz FXEZTSUXMVFHFU-VGMNWLOBSA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@H](C[N@@H+]1C[C@H](CN)C[C@H]1C)C(N)=O 126929223 573709539 /nfs/dbraw/zinc/70/95/39/573709539.db2.gz FXEZTSUXMVFHFU-HLTSFMKQSA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@H](C[N@H+]1C[C@H](CN)C[C@H]1C)C(N)=O 126929223 573709545 /nfs/dbraw/zinc/70/95/45/573709545.db2.gz FXEZTSUXMVFHFU-HLTSFMKQSA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@H](C[N@@H+]1C[C@@H](CN)C[C@H]1C)C(N)=O 126928745 573709597 /nfs/dbraw/zinc/70/95/97/573709597.db2.gz FXEZTSUXMVFHFU-IWSPIJDZSA-N 1 3 199.298 -0.223 10 0 ABAEHO C[C@H](C[N@H+]1C[C@@H](CN)C[C@H]1C)C(N)=O 126928745 573709601 /nfs/dbraw/zinc/70/96/01/573709601.db2.gz FXEZTSUXMVFHFU-IWSPIJDZSA-N 1 3 199.298 -0.223 10 0 ABAEHO CCCC[C@H](N)C(=O)NCC[NH3+] 40832342 573712708 /nfs/dbraw/zinc/71/27/08/573712708.db2.gz MCZDYKJLQYSTHK-ZETCQYMHSA-N 1 3 173.260 -0.421 10 0 ABAEHO CN(C)[C@@H]1CC[NH2+]C[C@@H]1C(N)=O 215327263 573715973 /nfs/dbraw/zinc/71/59/73/573715973.db2.gz WYYLRVJUHLXSMS-NKWVEPMBSA-N 1 3 171.244 -0.989 10 0 ABAEHO CCCC[C@@H](N)C(=O)NCCC[NH3+] 40832406 573716521 /nfs/dbraw/zinc/71/65/21/573716521.db2.gz RLOIGVVWDLYZKG-MRVPVSSYSA-N 1 3 187.287 -0.031 10 0 ABAEHO CC[C@](C)(NC[C@@H](C)C[NH3+])C(N)=O 393556152 573716914 /nfs/dbraw/zinc/71/69/14/573716914.db2.gz OAAFTOIPNFUAGS-CBAPKCEASA-N 1 3 187.287 -0.175 10 0 ABAEHO CN(C)[C@H]1CC[NH2+]C[C@@H]1C(N)=O 215327304 573716916 /nfs/dbraw/zinc/71/69/16/573716916.db2.gz WYYLRVJUHLXSMS-BQBZGAKWSA-N 1 3 171.244 -0.989 10 0 ABAEHO C[C@@](N)(C(=O)NCCCC[NH3+])C1CC1 40832499 573717870 /nfs/dbraw/zinc/71/78/70/573717870.db2.gz IQKJDAQOLYQZCR-JTQLQIEISA-N 1 3 199.298 -0.031 10 0 ABAEHO CCCC[C@H](N)C(=O)NCCC[NH3+] 40832405 573717911 /nfs/dbraw/zinc/71/79/11/573717911.db2.gz RLOIGVVWDLYZKG-QMMMGPOBSA-N 1 3 187.287 -0.031 10 0 ABAEHO CN(C)[C@@H]1CC[NH2+]C[C@H]1C(N)=O 215327351 573718162 /nfs/dbraw/zinc/71/81/62/573718162.db2.gz WYYLRVJUHLXSMS-RNFRBKRXSA-N 1 3 171.244 -0.989 10 0 ABAEHO C[C@](N)(C(=O)NCCCC[NH3+])C1CC1 40832498 573718591 /nfs/dbraw/zinc/71/85/91/573718591.db2.gz IQKJDAQOLYQZCR-SNVBAGLBSA-N 1 3 199.298 -0.031 10 0 ABAEHO CN(C)[C@H]1CC[NH2+]C[C@H]1C(N)=O 215327397 573718303 /nfs/dbraw/zinc/71/83/03/573718303.db2.gz WYYLRVJUHLXSMS-RQJHMYQMSA-N 1 3 171.244 -0.989 10 0 ABAEHO CC[C@@](C)(NC[C@H](C)C[NH3+])C(N)=O 393556156 573718319 /nfs/dbraw/zinc/71/83/19/573718319.db2.gz OAAFTOIPNFUAGS-VXNVDRBHSA-N 1 3 187.287 -0.175 10 0 ABAEHO CC[C@](C)(NC[C@H](C)C[NH3+])C(N)=O 393556151 573720045 /nfs/dbraw/zinc/72/00/45/573720045.db2.gz OAAFTOIPNFUAGS-APPZFPTMSA-N 1 3 187.287 -0.175 10 0 ABAEHO C[N@@H+]1C[C@H](O)[C@](C)(CN)C1 108281569 573721547 /nfs/dbraw/zinc/72/15/47/573721547.db2.gz LKDWAFSYUJAJIF-NKWVEPMBSA-N 1 3 144.218 -0.742 10 0 ABAEHO C[N@H+]1C[C@H](O)[C@](C)(CN)C1 108281569 573721551 /nfs/dbraw/zinc/72/15/51/573721551.db2.gz LKDWAFSYUJAJIF-NKWVEPMBSA-N 1 3 144.218 -0.742 10 0 ABAEHO C[NH2+]C[C@@H](CN)[C@H]1CCOC1 258105393 573722165 /nfs/dbraw/zinc/72/21/65/573722165.db2.gz KMOORBAXYKJETF-JGVFFNPUSA-N 1 3 158.245 -0.183 10 0 ABAEHO C[NH2+]C[C@H](CN)[C@H]1CCOC1 258105398 573723271 /nfs/dbraw/zinc/72/32/71/573723271.db2.gz KMOORBAXYKJETF-YUMQZZPRSA-N 1 3 158.245 -0.183 10 0 ABAEHO C[NH2+]C[C@@H](CN)[C@@H]1CCOC1 258105377 573723248 /nfs/dbraw/zinc/72/32/48/573723248.db2.gz KMOORBAXYKJETF-HTQZYQBOSA-N 1 3 158.245 -0.183 10 0 ABAEHO CC(C)[C@H](N)N1CC[NH2+]CC1 259563174 573724357 /nfs/dbraw/zinc/72/43/57/573724357.db2.gz VDZPNHKJDNZWLP-MRVPVSSYSA-N 1 3 157.261 -0.168 10 0 ABAEHO NC[C@H]1CN(C2CC[NH2+]CC2)C(=O)O1 258108709 573725884 /nfs/dbraw/zinc/72/58/84/573725884.db2.gz JJIZPXVUHZHEGV-QMMMGPOBSA-N 1 3 199.254 -0.482 10 0 ABAEHO C[C@@H](O)CCCN(C)C[C@H](O)C[NH3+] 308426139 573726081 /nfs/dbraw/zinc/72/60/81/573726081.db2.gz WUKWTYYOFBCKRS-RKDXNWHRSA-N 1 3 190.287 -0.601 10 0 ABAEHO C[C@@H](O)CCC[N@H+](C)C[C@H](O)CN 308426139 573726085 /nfs/dbraw/zinc/72/60/85/573726085.db2.gz WUKWTYYOFBCKRS-RKDXNWHRSA-N 1 3 190.287 -0.601 10 0 ABAEHO C[C@@H](O)CCC[N@@H+](C)C[C@H](O)CN 308426139 573726088 /nfs/dbraw/zinc/72/60/88/573726088.db2.gz WUKWTYYOFBCKRS-RKDXNWHRSA-N 1 3 190.287 -0.601 10 0 ABAEHO C[N@@H+]1C[C@@H]2CNC[C@H](C1)C2O 108283612 573726291 /nfs/dbraw/zinc/72/62/91/573726291.db2.gz ZGAMORNCENOXFN-DHBOJHSNSA-N 1 3 156.229 -0.872 10 0 ABAEHO C[N@H+]1C[C@@H]2CNC[C@H](C1)C2O 108283612 573726299 /nfs/dbraw/zinc/72/62/99/573726299.db2.gz ZGAMORNCENOXFN-DHBOJHSNSA-N 1 3 156.229 -0.872 10 0 ABAEHO CN1C[C@@H]2COC[C@H](C1)C2[NH3+] 108283625 573726776 /nfs/dbraw/zinc/72/67/76/573726776.db2.gz BJMYLRYFRJDPCA-DHBOJHSNSA-N 1 3 156.229 -0.478 10 0 ABAEHO C[C@H]([NH3+])CCN1CC[C@H](O)C1 108284401 573726821 /nfs/dbraw/zinc/72/68/21/573726821.db2.gz QAZZYVXOWQBIDL-YUMQZZPRSA-N 1 3 158.245 -0.210 10 0 ABAEHO C[C@@H](O)CCCN(C)C[C@@H](O)C[NH3+] 308426135 573727301 /nfs/dbraw/zinc/72/73/01/573727301.db2.gz WUKWTYYOFBCKRS-BDAKNGLRSA-N 1 3 190.287 -0.601 10 0 ABAEHO C[C@@H](O)CCC[N@H+](C)C[C@@H](O)CN 308426135 573727307 /nfs/dbraw/zinc/72/73/07/573727307.db2.gz WUKWTYYOFBCKRS-BDAKNGLRSA-N 1 3 190.287 -0.601 10 0 ABAEHO C[C@@H](O)CCC[N@@H+](C)C[C@@H](O)CN 308426135 573727312 /nfs/dbraw/zinc/72/73/12/573727312.db2.gz WUKWTYYOFBCKRS-BDAKNGLRSA-N 1 3 190.287 -0.601 10 0 ABAEHO C[NH2+]CCC(=O)N(C)[C@@H]1CCN(C)C1 258896104 573733523 /nfs/dbraw/zinc/73/35/23/573733523.db2.gz VVHPWSWGAAOQHG-SECBINFHSA-N 1 3 199.298 -0.242 10 0 ABAEHO NCc1ccc(N2CC[NH2+]CC2)cn1 122393724 573733891 /nfs/dbraw/zinc/73/38/91/573733891.db2.gz JUKYHTFTYIEQHU-UHFFFAOYSA-N 1 3 192.266 -0.050 10 0 ABAEHO C[NH2+]CCC(=O)N(C)[C@H]1CCN(C)C1 258896110 573734408 /nfs/dbraw/zinc/73/44/08/573734408.db2.gz VVHPWSWGAAOQHG-VIFPVBQESA-N 1 3 199.298 -0.242 10 0 ABAEHO [NH3+]C[C@@H](CCO)CNC1CC1 258103512 573743862 /nfs/dbraw/zinc/74/38/62/573743862.db2.gz KLVXQCMPMBRTHH-SSDOTTSWSA-N 1 3 158.245 -0.304 10 0 ABAEHO C[C@H]1C[C@@H](CN)C[N@@H+]1CCC(N)=O 126889138 573737257 /nfs/dbraw/zinc/73/72/57/573737257.db2.gz YDBGDAUGQNQRFY-YUMQZZPRSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@H]1C[C@@H](CN)C[N@H+]1CCC(N)=O 126889138 573737260 /nfs/dbraw/zinc/73/72/60/573737260.db2.gz YDBGDAUGQNQRFY-YUMQZZPRSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@@H]1C[C@H](CN)C[N@@H+]1CCC(N)=O 126888442 573738032 /nfs/dbraw/zinc/73/80/32/573738032.db2.gz YDBGDAUGQNQRFY-HTQZYQBOSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@@H]1C[C@H](CN)C[N@H+]1CCC(N)=O 126888442 573738035 /nfs/dbraw/zinc/73/80/35/573738035.db2.gz YDBGDAUGQNQRFY-HTQZYQBOSA-N 1 3 185.271 -0.469 10 0 ABAEHO NC[C@H](CCO)C[NH2+]C1CC1 258103515 573741183 /nfs/dbraw/zinc/74/11/83/573741183.db2.gz KLVXQCMPMBRTHH-ZETCQYMHSA-N 1 3 158.245 -0.304 10 0 ABAEHO [NH3+]C[C@H](CCO)CNC1CC1 258103515 573741188 /nfs/dbraw/zinc/74/11/88/573741188.db2.gz KLVXQCMPMBRTHH-ZETCQYMHSA-N 1 3 158.245 -0.304 10 0 ABAEHO N[C@@H](C[NH3+])CNC1CCC1 259174547 573744293 /nfs/dbraw/zinc/74/42/93/573744293.db2.gz VZVZFQYRHKYJKH-LURJTMIESA-N 1 3 143.234 -0.586 10 0 ABAEHO O=C1CCNCCN1C1CC[NH2+]CC1 258102256 573743684 /nfs/dbraw/zinc/74/36/84/573743684.db2.gz KVKXVMVLPUQUAZ-UHFFFAOYSA-N 1 3 197.282 -0.440 10 0 ABAEHO NC[C@@H]([NH3+])CNCc1cc[nH]c1 258900885 573743611 /nfs/dbraw/zinc/74/36/11/573743611.db2.gz HQXNHHZMISFKPP-MRVPVSSYSA-N 1 3 168.244 -0.610 10 0 ABAEHO NC[C@@H](CCO)C[NH2+]C1CC1 258103512 573743857 /nfs/dbraw/zinc/74/38/57/573743857.db2.gz KLVXQCMPMBRTHH-SSDOTTSWSA-N 1 3 158.245 -0.304 10 0 ABAEHO C[C@@H]1C[C@@H](N)C[N@H+](CCC(N)=O)C1 87042312 573748826 /nfs/dbraw/zinc/74/88/26/573748826.db2.gz UBNMKSBPFKVQNX-HTQZYQBOSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@@H]1C[C@@H](N)C[N@@H+](CCC(N)=O)C1 87042312 573748828 /nfs/dbraw/zinc/74/88/28/573748828.db2.gz UBNMKSBPFKVQNX-HTQZYQBOSA-N 1 3 185.271 -0.469 10 0 ABAEHO CC(=O)NCC[NH2+][C@@H]1CCNC[C@@H]1C 308700238 573748829 /nfs/dbraw/zinc/74/88/29/573748829.db2.gz UTSUJGGRFRRDBO-WCBMZHEXSA-N 1 3 199.298 -0.290 10 0 ABAEHO CNC(=O)CC[N@@H+]1C[C@@H](C)C[C@H](N)C1 87041662 573748970 /nfs/dbraw/zinc/74/89/70/573748970.db2.gz OMYPZBGRHSWXMW-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)CC[N@H+]1C[C@@H](C)C[C@H](N)C1 87041662 573748973 /nfs/dbraw/zinc/74/89/73/573748973.db2.gz OMYPZBGRHSWXMW-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@H]1C[C@H](N)C[N@H+](CCC(N)=O)C1 87042311 573749337 /nfs/dbraw/zinc/74/93/37/573749337.db2.gz UBNMKSBPFKVQNX-YUMQZZPRSA-N 1 3 185.271 -0.469 10 0 ABAEHO C[C@H]1C[C@H](N)C[N@@H+](CCC(N)=O)C1 87042311 573749341 /nfs/dbraw/zinc/74/93/41/573749341.db2.gz UBNMKSBPFKVQNX-YUMQZZPRSA-N 1 3 185.271 -0.469 10 0 ABAEHO CN1CCC(C[NH2+]CO)CC1 258907155 573749559 /nfs/dbraw/zinc/74/95/59/573749559.db2.gz LOQSISPBBPSMQV-UHFFFAOYSA-N 1 3 158.245 -0.132 10 0 ABAEHO Cn1c(N)cnc1N1CC[NH2+]CC1 257865086 573751581 /nfs/dbraw/zinc/75/15/81/573751581.db2.gz GQYKSROKBZITSR-UHFFFAOYSA-N 1 3 181.243 -0.588 10 0 ABAEHO CNC(=O)CC[N@@H+]1C[C@H](C)C[C@@H](N)C1 87041663 573751825 /nfs/dbraw/zinc/75/18/25/573751825.db2.gz OMYPZBGRHSWXMW-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)CC[N@H+]1C[C@H](C)C[C@@H](N)C1 87041663 573751830 /nfs/dbraw/zinc/75/18/30/573751830.db2.gz OMYPZBGRHSWXMW-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)CC[N@H+]1C[C@@H](N)C[C@@H](C)C1 87041660 573752088 /nfs/dbraw/zinc/75/20/88/573752088.db2.gz OMYPZBGRHSWXMW-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)CC[N@@H+]1C[C@@H](N)C[C@@H](C)C1 87041660 573752093 /nfs/dbraw/zinc/75/20/93/573752093.db2.gz OMYPZBGRHSWXMW-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO COC1(CC[NH3+])CNC1 257865663 573752142 /nfs/dbraw/zinc/75/21/42/573752142.db2.gz WYRJYTQQGOQAHE-UHFFFAOYSA-N 1 3 130.191 -0.676 10 0 ABAEHO CNC(=O)CC[N@@H+]1C[C@@H](C)C[C@@H](N)C1 87041665 573752595 /nfs/dbraw/zinc/75/25/95/573752595.db2.gz OMYPZBGRHSWXMW-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)CC[N@H+]1C[C@@H](C)C[C@@H](N)C1 87041665 573752600 /nfs/dbraw/zinc/75/26/00/573752600.db2.gz OMYPZBGRHSWXMW-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[NH+](C)C[C@H]1CNCC[C@@H]1O 258421889 573753087 /nfs/dbraw/zinc/75/30/87/573753087.db2.gz CAJTZENXFRGKHX-SFYZADRCSA-N 1 3 158.245 -0.482 10 0 ABAEHO C[NH+](C)C[C@@H]1CNCC[C@@H]1O 258421893 573758231 /nfs/dbraw/zinc/75/82/31/573758231.db2.gz CAJTZENXFRGKHX-YUMQZZPRSA-N 1 3 158.245 -0.482 10 0 ABAEHO C[N@H+]1CC[C@H](O)[C@H](N)CC1 258421876 573757949 /nfs/dbraw/zinc/75/79/49/573757949.db2.gz CAEQFWSXWXZDPA-RQJHMYQMSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@@H+]1CC[C@H](O)[C@H](N)CC1 258421876 573757954 /nfs/dbraw/zinc/75/79/54/573757954.db2.gz CAEQFWSXWXZDPA-RQJHMYQMSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H]([NH3+])CC(=O)N(C)[C@H]1CCN(C)C1 258910823 573758400 /nfs/dbraw/zinc/75/84/00/573758400.db2.gz XDZBTMHGYXCTOZ-IUCAKERBSA-N 1 3 199.298 -0.114 10 0 ABAEHO [NH3+]C[C@H](O)CNCCc1ccccn1 258912824 573758679 /nfs/dbraw/zinc/75/86/79/573758679.db2.gz IIKWKYWUSPXGHI-JTQLQIEISA-N 1 3 195.266 -0.467 10 0 ABAEHO NC[C@H](O)C[NH2+]CCc1ccccn1 258912824 573758687 /nfs/dbraw/zinc/75/86/87/573758687.db2.gz IIKWKYWUSPXGHI-JTQLQIEISA-N 1 3 195.266 -0.467 10 0 ABAEHO C[C@H]1CN(C)CCN1CCC[NH3+] 108333975 573760800 /nfs/dbraw/zinc/76/08/00/573760800.db2.gz CQLKQNAGFWGLQH-VIFPVBQESA-N 1 3 171.288 -0.029 10 0 ABAEHO CNC(=O)CC[N@@H+]1C[C@H](CN)C[C@@H]1C 126977529 573761765 /nfs/dbraw/zinc/76/17/65/573761765.db2.gz WJAAKCNUKVBBAB-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)CC[N@H+]1C[C@H](CN)C[C@@H]1C 126977529 573761772 /nfs/dbraw/zinc/76/17/72/573761772.db2.gz WJAAKCNUKVBBAB-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@@H]1CN(C)CCN1CCC[NH3+] 108333974 573763378 /nfs/dbraw/zinc/76/33/78/573763378.db2.gz CQLKQNAGFWGLQH-SECBINFHSA-N 1 3 171.288 -0.029 10 0 ABAEHO CNC(=O)CC[N@@H+]1C[C@@H](CN)C[C@H]1C 126976791 573765146 /nfs/dbraw/zinc/76/51/46/573765146.db2.gz WJAAKCNUKVBBAB-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CNC(=O)CC[N@H+]1C[C@@H](CN)C[C@H]1C 126976791 573765151 /nfs/dbraw/zinc/76/51/51/573765151.db2.gz WJAAKCNUKVBBAB-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO NC[C@@H](N)C[NH+]1CCCCC1 258926800 573766158 /nfs/dbraw/zinc/76/61/58/573766158.db2.gz JKFBEGGWONCJJA-MRVPVSSYSA-N 1 3 157.261 -0.242 10 0 ABAEHO N[C@H](C[NH3+])CN1CCCCC1 258926800 573766162 /nfs/dbraw/zinc/76/61/62/573766162.db2.gz JKFBEGGWONCJJA-MRVPVSSYSA-N 1 3 157.261 -0.242 10 0 ABAEHO C1CO[C@H](C[C@@H]2CC[NH2+]C2)N1 257870428 573766298 /nfs/dbraw/zinc/76/62/98/573766298.db2.gz AQHHSUQPWVEAQL-JGVFFNPUSA-N 1 3 156.229 -0.068 10 0 ABAEHO NC[C@H](N)C[NH+]1CCCCC1 258926804 573766450 /nfs/dbraw/zinc/76/64/50/573766450.db2.gz JKFBEGGWONCJJA-QMMMGPOBSA-N 1 3 157.261 -0.242 10 0 ABAEHO N[C@@H](C[NH3+])CN1CCCCC1 258926804 573766453 /nfs/dbraw/zinc/76/64/53/573766453.db2.gz JKFBEGGWONCJJA-QMMMGPOBSA-N 1 3 157.261 -0.242 10 0 ABAEHO CC[C@H]([NH3+])CC(=O)NCCN(C)C 127092690 573769172 /nfs/dbraw/zinc/76/91/72/573769172.db2.gz FOHMWKIKWNNDDJ-QMMMGPOBSA-N 1 3 187.287 -0.208 10 0 ABAEHO CC(C)(CN)C[NH2+]CCn1cncn1 308712809 573771176 /nfs/dbraw/zinc/77/11/76/573771176.db2.gz ZQLGVUAZDBPYBG-UHFFFAOYSA-N 1 3 197.286 -0.147 10 0 ABAEHO CC(C)(C[NH3+])CNCCn1cncn1 308712809 573771179 /nfs/dbraw/zinc/77/11/79/573771179.db2.gz ZQLGVUAZDBPYBG-UHFFFAOYSA-N 1 3 197.286 -0.147 10 0 ABAEHO C[C@H]([NH3+])COC1CNC1 108366055 573771852 /nfs/dbraw/zinc/77/18/52/573771852.db2.gz OHJKHNGCKWESAS-YFKPBYRVSA-N 1 3 130.191 -0.678 10 0 ABAEHO Cn1c(CN)ccc1C[NH3+] 108366137 573775919 /nfs/dbraw/zinc/77/59/19/573775919.db2.gz SKVPUJPWKIAPLV-UHFFFAOYSA-N 1 3 139.202 -0.058 10 0 ABAEHO NC[C@H]1CN([C@@H]2CCC[NH2+]C2)C(=O)O1 258129823 573780152 /nfs/dbraw/zinc/78/01/52/573780152.db2.gz KLISNELSFBMBDJ-SFYZADRCSA-N 1 3 199.254 -0.482 10 0 ABAEHO O=C1CCNCCN1[C@@H]1CCC[NH2+]C1 258129384 573780183 /nfs/dbraw/zinc/78/01/83/573780183.db2.gz MDJXEXGORIGPHG-SECBINFHSA-N 1 3 197.282 -0.440 10 0 ABAEHO O=C1CCNCCN1[C@H]1CCC[NH2+]C1 258129387 573780470 /nfs/dbraw/zinc/78/04/70/573780470.db2.gz MDJXEXGORIGPHG-VIFPVBQESA-N 1 3 197.282 -0.440 10 0 ABAEHO NC[C@H]1CN([C@H]2CCC[NH2+]C2)C(=O)O1 258129824 573780816 /nfs/dbraw/zinc/78/08/16/573780816.db2.gz KLISNELSFBMBDJ-YUMQZZPRSA-N 1 3 199.254 -0.482 10 0 ABAEHO CC(C)[C@@H]([NH3+])[C@@H](O)CN 259186733 573784603 /nfs/dbraw/zinc/78/46/03/573784603.db2.gz CYIASEOXMJPRMD-NTSWFWBYSA-N 1 3 132.207 -0.711 10 0 ABAEHO CC(C)[C@@H](N)[C@@H](O)C[NH3+] 259186733 573784606 /nfs/dbraw/zinc/78/46/06/573784606.db2.gz CYIASEOXMJPRMD-NTSWFWBYSA-N 1 3 132.207 -0.711 10 0 ABAEHO C1CN(CNC2CCOCC2)CC[NH2+]1 258948062 573784752 /nfs/dbraw/zinc/78/47/52/573784752.db2.gz REJLRLBBFJJJTI-UHFFFAOYSA-N 1 3 199.298 -0.382 10 0 ABAEHO CC(C)[C@H](N)[C@@H](O)C[NH3+] 259186738 573785540 /nfs/dbraw/zinc/78/55/40/573785540.db2.gz CYIASEOXMJPRMD-WDSKDSINSA-N 1 3 132.207 -0.711 10 0 ABAEHO CC(C)[C@H]([NH3+])[C@@H](O)CN 259186738 573785533 /nfs/dbraw/zinc/78/55/33/573785533.db2.gz CYIASEOXMJPRMD-WDSKDSINSA-N 1 3 132.207 -0.711 10 0 ABAEHO CN1CCC2(CC[NH2+][C@H]2C(N)=O)CC1 215378026 573788754 /nfs/dbraw/zinc/78/87/54/573788754.db2.gz RKZJBRIFRHCUHF-QMMMGPOBSA-N 1 3 197.282 -0.454 10 0 ABAEHO C[NH2+][C@H](C(N)=O)C1CCN(C)CC1 215375792 573789103 /nfs/dbraw/zinc/78/91/03/573789103.db2.gz AWJVKNFEDPRUON-QMMMGPOBSA-N 1 3 185.271 -0.599 10 0 ABAEHO CN1CCC2(CC[NH2+][C@@H]2C(N)=O)CC1 215377984 573789109 /nfs/dbraw/zinc/78/91/09/573789109.db2.gz RKZJBRIFRHCUHF-MRVPVSSYSA-N 1 3 197.282 -0.454 10 0 ABAEHO C[NH+](C)CC[C@@]1(C)CC[C@H](C(N)=O)N1 215378961 573789421 /nfs/dbraw/zinc/78/94/21/573789421.db2.gz AHIPTOKDSIUGOE-PSASIEDQSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[NH2+][C@@H](C(N)=O)[C@H]1CCCN(C)CC1 215378903 573789729 /nfs/dbraw/zinc/78/97/29/573789729.db2.gz FBIDDANXHFLRTF-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[N@@H+]1CCC[C@]2(C(N)=O)CNCC[C@H]12 215380478 573790352 /nfs/dbraw/zinc/79/03/52/573790352.db2.gz BDYOAKTUYNHEQB-WPRPVWTQSA-N 1 3 197.282 -0.454 10 0 ABAEHO C[N@H+]1CCC[C@]2(C(N)=O)CNCC[C@H]12 215380478 573790357 /nfs/dbraw/zinc/79/03/57/573790357.db2.gz BDYOAKTUYNHEQB-WPRPVWTQSA-N 1 3 197.282 -0.454 10 0 ABAEHO C[NH2+][C@H](C(N)=O)[C@@H]1CCCN(C)CC1 215378779 573790582 /nfs/dbraw/zinc/79/05/82/573790582.db2.gz FBIDDANXHFLRTF-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[N@@H+]1CCC[C@@]2(C(N)=O)CNCC[C@H]12 215380432 573791126 /nfs/dbraw/zinc/79/11/26/573791126.db2.gz BDYOAKTUYNHEQB-WCBMZHEXSA-N 1 3 197.282 -0.454 10 0 ABAEHO C[N@H+]1CCC[C@@]2(C(N)=O)CNCC[C@H]12 215380432 573791129 /nfs/dbraw/zinc/79/11/29/573791129.db2.gz BDYOAKTUYNHEQB-WCBMZHEXSA-N 1 3 197.282 -0.454 10 0 ABAEHO C[NH2+][C@@H](C(N)=O)C1CCN(C)CC1 215375837 573791783 /nfs/dbraw/zinc/79/17/83/573791783.db2.gz AWJVKNFEDPRUON-MRVPVSSYSA-N 1 3 185.271 -0.599 10 0 ABAEHO C[NH+]1CCC(CNCN)CC1 258945763 573793334 /nfs/dbraw/zinc/79/33/34/573793334.db2.gz UDPIHPJUCPXQCY-UHFFFAOYSA-N 1 3 157.261 -0.166 10 0 ABAEHO [NH3+]C[C@@H]1CCC[C@H]1NCCO 84218579 573798481 /nfs/dbraw/zinc/79/84/81/573798481.db2.gz HZVRDQHRFGXLQY-JGVFFNPUSA-N 1 3 158.245 -0.304 10 0 ABAEHO C[C@H](N[C@@H]1CCCC[C@@H]1C[NH3+])C(N)=O 84216029 573796457 /nfs/dbraw/zinc/79/64/57/573796457.db2.gz BVILEXJVZRUICE-DJLDLDEBSA-N 1 3 199.298 -0.033 10 0 ABAEHO NC[C@H]1CCC[C@H]1[NH2+]CCO 84218576 573797689 /nfs/dbraw/zinc/79/76/89/573797689.db2.gz HZVRDQHRFGXLQY-HTQZYQBOSA-N 1 3 158.245 -0.304 10 0 ABAEHO [NH3+]C[C@H]1CCC[C@H]1NCCO 84218576 573797692 /nfs/dbraw/zinc/79/76/92/573797692.db2.gz HZVRDQHRFGXLQY-HTQZYQBOSA-N 1 3 158.245 -0.304 10 0 ABAEHO NC[C@@H]1CCC[C@H]1[NH2+]CCO 84218579 573798476 /nfs/dbraw/zinc/79/84/76/573798476.db2.gz HZVRDQHRFGXLQY-JGVFFNPUSA-N 1 3 158.245 -0.304 10 0 ABAEHO CN1CCC(OC(=O)CC[NH3+])CC1 41018831 573798707 /nfs/dbraw/zinc/79/87/07/573798707.db2.gz BNVUYFQLBWQWCS-UHFFFAOYSA-N 1 3 186.255 -0.027 10 0 ABAEHO C[C@H](C[NH3+])CN(C)CCCO 43444105 573805692 /nfs/dbraw/zinc/80/56/92/573805692.db2.gz IEAJYVYEXVYUFU-MRVPVSSYSA-N 1 3 160.261 -0.105 10 0 ABAEHO CCCN1CCN(CC(N)=[NH2+])CC1 100644873 573812616 /nfs/dbraw/zinc/81/26/16/573812616.db2.gz QSEAVNLRQRHVDG-UHFFFAOYSA-N 1 3 184.287 -0.050 10 0 ABAEHO CNCc1ccnn1C1C[NH2+]C1 258433733 573812651 /nfs/dbraw/zinc/81/26/51/573812651.db2.gz DCRYIRPXRSFSDV-UHFFFAOYSA-N 1 3 166.228 -0.253 10 0 ABAEHO C[C@H](CCN)[N@@H+]1CCC[C@H](C(N)=O)C1 41042497 573813066 /nfs/dbraw/zinc/81/30/66/573813066.db2.gz CVXQHCNPFZBXLX-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H](CCN)[N@H+]1CCC[C@H](C(N)=O)C1 41042497 573813071 /nfs/dbraw/zinc/81/30/71/573813071.db2.gz CVXQHCNPFZBXLX-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO C[C@H](CC[NH3+])N1CCC[C@H](C(N)=O)C1 41042497 573813076 /nfs/dbraw/zinc/81/30/76/573813076.db2.gz CVXQHCNPFZBXLX-BDAKNGLRSA-N 1 3 199.298 -0.079 10 0 ABAEHO NC1(c2ccnn2C2C[NH2+]C2)CC1 257881329 573813177 /nfs/dbraw/zinc/81/31/77/573813177.db2.gz MAZPOCLWIYMMMS-UHFFFAOYSA-N 1 3 178.239 -0.025 10 0 ABAEHO C[C@](N)(C(=O)NCCC[NH3+])C1CC1 41043493 573814510 /nfs/dbraw/zinc/81/45/10/573814510.db2.gz BJTAAEUOYUYFSZ-SECBINFHSA-N 1 3 185.271 -0.421 10 0 ABAEHO C[C@@](N)(C(=O)NCCC[NH3+])C1CC1 41043494 573815288 /nfs/dbraw/zinc/81/52/88/573815288.db2.gz BJTAAEUOYUYFSZ-VIFPVBQESA-N 1 3 185.271 -0.421 10 0 ABAEHO CN(C)CC1(NC(=O)CC[NH3+])CCC1 393591476 573816423 /nfs/dbraw/zinc/81/64/23/573816423.db2.gz YVDDILQSEOOFBK-UHFFFAOYSA-N 1 3 199.298 -0.064 10 0 ABAEHO CN(C)[C@]1(C[NH3+])CCCNC1 258433759 573816950 /nfs/dbraw/zinc/81/69/50/573816950.db2.gz DDRKDZSWWUAAJM-QMMMGPOBSA-N 1 3 157.261 -0.371 10 0 ABAEHO C1CC(CNC2COC2)CC[NH2+]1 87194726 573817034 /nfs/dbraw/zinc/81/70/34/573817034.db2.gz MMZULKNYEQYISZ-UHFFFAOYSA-N 1 3 170.256 -0.026 10 0 ABAEHO CN(C)C(=O)[C@H](N)C[C@H]1CC[N@@H+](C)C1 259203505 573820051 /nfs/dbraw/zinc/82/00/51/573820051.db2.gz ZCIZCBBFNMBJJK-RKDXNWHRSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN(C)C(=O)[C@H](N)C[C@H]1CC[N@H+](C)C1 259203505 573820043 /nfs/dbraw/zinc/82/00/43/573820043.db2.gz ZCIZCBBFNMBJJK-RKDXNWHRSA-N 1 3 199.298 -0.256 10 0 ABAEHO NC[C@H]1CN(C2CC2)CC[NH2+]1 259202713 573821425 /nfs/dbraw/zinc/82/14/25/573821425.db2.gz IZOMFSVANPBDFO-ZETCQYMHSA-N 1 3 155.245 -0.619 10 0 ABAEHO CN(C)C(=O)[C@@H](N)C[C@H]1CC[N@H+](C)C1 259203497 573821955 /nfs/dbraw/zinc/82/19/55/573821955.db2.gz ZCIZCBBFNMBJJK-BDAKNGLRSA-N 1 3 199.298 -0.256 10 0 ABAEHO CN(C)C(=O)[C@@H](N)C[C@H]1CC[N@@H+](C)C1 259203497 573821961 /nfs/dbraw/zinc/82/19/61/573821961.db2.gz ZCIZCBBFNMBJJK-BDAKNGLRSA-N 1 3 199.298 -0.256 10 0 ABAEHO CNC(=O)CN(C)CC1CC[NH2+]CC1 43497634 573822017 /nfs/dbraw/zinc/82/20/17/573822017.db2.gz FCTPPKRAKZRDDJ-UHFFFAOYSA-N 1 3 199.298 -0.336 10 0 ABAEHO [NH3+][C@@H]1CC[C@](O)(CN[C@H]2CCCN2)C1 257884798 573824019 /nfs/dbraw/zinc/82/40/19/573824019.db2.gz SLXSXUDHRSHZEW-KXUCPTDWSA-N 1 3 199.298 -0.472 10 0 ABAEHO CCN(CC[NH3+])CCN(C)C 41055904 573827778 /nfs/dbraw/zinc/82/77/78/573827778.db2.gz SBKPHHOZJGYJMO-UHFFFAOYSA-N 1 3 159.277 -0.171 10 0 ABAEHO CN(C)CCN(CC[NH3+])C1CC1 41057055 573828089 /nfs/dbraw/zinc/82/80/89/573828089.db2.gz FDQSVLZYZGJXQD-UHFFFAOYSA-N 1 3 171.288 -0.029 10 0 ABAEHO CN[C@H]1CC[NH2+]CC[C@H]1C(N)=O 215422281 573828563 /nfs/dbraw/zinc/82/85/63/573828563.db2.gz FTESHSUQXOCREB-RQJHMYQMSA-N 1 3 171.244 -0.941 10 0 ABAEHO C[NH2+][C@H]1CCNCC[C@H]1C(N)=O 215422281 573828569 /nfs/dbraw/zinc/82/85/69/573828569.db2.gz FTESHSUQXOCREB-RQJHMYQMSA-N 1 3 171.244 -0.941 10 0 ABAEHO CN1CC[C@H]([C@@H]([NH3+])[C@H]2COCCN2)C1 259207012 573836066 /nfs/dbraw/zinc/83/60/66/573836066.db2.gz DRIGAIYJFNSILM-IVZWLZJFSA-N 1 3 199.298 -0.746 10 0 ABAEHO C[N@@H+]1CC[C@H]([C@@H](N)[C@H]2COCCN2)C1 259207012 573836067 /nfs/dbraw/zinc/83/60/67/573836067.db2.gz DRIGAIYJFNSILM-IVZWLZJFSA-N 1 3 199.298 -0.746 10 0 ABAEHO C[N@H+]1CC[C@H]([C@@H](N)[C@H]2COCCN2)C1 259207012 573836069 /nfs/dbraw/zinc/83/60/69/573836069.db2.gz DRIGAIYJFNSILM-IVZWLZJFSA-N 1 3 199.298 -0.746 10 0 ABAEHO CN1CC[C@H]([C@@H]([NH3+])[C@@H]2COCCN2)C1 259207017 573836769 /nfs/dbraw/zinc/83/67/69/573836769.db2.gz DRIGAIYJFNSILM-LPEHRKFASA-N 1 3 199.298 -0.746 10 0 ABAEHO C[N@@H+]1CC[C@H]([C@@H](N)[C@@H]2COCCN2)C1 259207017 573836778 /nfs/dbraw/zinc/83/67/78/573836778.db2.gz DRIGAIYJFNSILM-LPEHRKFASA-N 1 3 199.298 -0.746 10 0 ABAEHO C[N@H+]1CC[C@H]([C@@H](N)[C@@H]2COCCN2)C1 259207017 573836784 /nfs/dbraw/zinc/83/67/84/573836784.db2.gz DRIGAIYJFNSILM-LPEHRKFASA-N 1 3 199.298 -0.746 10 0 ABAEHO C[C@H]([NH2+]CCCC(N)=O)C1CNC1 686250970 573837116 /nfs/dbraw/zinc/83/71/16/573837116.db2.gz PIVGHJLKYHSXCO-ZETCQYMHSA-N 1 3 185.271 -0.551 10 0 ABAEHO CC(C)N[C@H]1CC[NH2+]CC[C@H]1C(N)=O 215429216 573839262 /nfs/dbraw/zinc/83/92/62/573839262.db2.gz SPFDAZBSZISILO-BDAKNGLRSA-N 1 3 199.298 -0.162 10 0 ABAEHO CC(C)[NH2+][C@H]1CCNCC[C@H]1C(N)=O 215429216 573839267 /nfs/dbraw/zinc/83/92/67/573839267.db2.gz SPFDAZBSZISILO-BDAKNGLRSA-N 1 3 199.298 -0.162 10 0 ABAEHO NC(=O)[C@@H]1CCNC[C@H]1[NH+]1CCCC1 215432376 573839733 /nfs/dbraw/zinc/83/97/33/573839733.db2.gz BDKAYBQNJCFVBN-RKDXNWHRSA-N 1 3 197.282 -0.454 10 0 ABAEHO NC(=O)[C@H]1CCNC[C@@H]1[NH+]1CCCC1 215432326 573841230 /nfs/dbraw/zinc/84/12/30/573841230.db2.gz BDKAYBQNJCFVBN-IUCAKERBSA-N 1 3 197.282 -0.454 10 0 ABAEHO CC(C)N[C@H]1CC[NH2+]CC[C@@H]1C(N)=O 215429123 573841531 /nfs/dbraw/zinc/84/15/31/573841531.db2.gz SPFDAZBSZISILO-IUCAKERBSA-N 1 3 199.298 -0.162 10 0 ABAEHO CC(C)[NH2+][C@H]1CCNCC[C@@H]1C(N)=O 215429123 573841537 /nfs/dbraw/zinc/84/15/37/573841537.db2.gz SPFDAZBSZISILO-IUCAKERBSA-N 1 3 199.298 -0.162 10 0 ABAEHO NC(=O)[C@@H]1CCNC[C@@H]1[NH+]1CCCC1 215432420 573842723 /nfs/dbraw/zinc/84/27/23/573842723.db2.gz BDKAYBQNJCFVBN-BDAKNGLRSA-N 1 3 197.282 -0.454 10 0 ABAEHO NC(=O)[C@H]1CCNC[C@H]1[NH+]1CCCC1 215432276 573842698 /nfs/dbraw/zinc/84/26/98/573842698.db2.gz BDKAYBQNJCFVBN-DTWKUNHWSA-N 1 3 197.282 -0.454 10 0 ABAEHO CN[C@H]1CC[N@H+](C2CC2)C[C@@H]1C(N)=O 215427775 573843253 /nfs/dbraw/zinc/84/32/53/573843253.db2.gz XNNZAVZAIRNALP-IUCAKERBSA-N 1 3 197.282 -0.456 10 0 ABAEHO CC(C)N[C@@H]1CC[NH2+]CC[C@H]1C(N)=O 215429168 573843080 /nfs/dbraw/zinc/84/30/80/573843080.db2.gz SPFDAZBSZISILO-RKDXNWHRSA-N 1 3 199.298 -0.162 10 0 ABAEHO CC(C)[NH2+][C@@H]1CCNCC[C@H]1C(N)=O 215429168 573843086 /nfs/dbraw/zinc/84/30/86/573843086.db2.gz SPFDAZBSZISILO-RKDXNWHRSA-N 1 3 199.298 -0.162 10 0 ABAEHO CN[C@H]1CC[N@@H+](C2CC2)C[C@@H]1C(N)=O 215427775 573843247 /nfs/dbraw/zinc/84/32/47/573843247.db2.gz XNNZAVZAIRNALP-IUCAKERBSA-N 1 3 197.282 -0.456 10 0 ABAEHO CN[C@@H]1CC[N@@H+](C2CC2)C[C@@H]1C(N)=O 215427732 573843554 /nfs/dbraw/zinc/84/35/54/573843554.db2.gz XNNZAVZAIRNALP-DTWKUNHWSA-N 1 3 197.282 -0.456 10 0 ABAEHO CN[C@@H]1CC[N@H+](C2CC2)C[C@@H]1C(N)=O 215427732 573843557 /nfs/dbraw/zinc/84/35/57/573843557.db2.gz XNNZAVZAIRNALP-DTWKUNHWSA-N 1 3 197.282 -0.456 10 0 ABAEHO CN(C)CCN1CC(C)([NH3+])C1 84355325 573845239 /nfs/dbraw/zinc/84/52/39/573845239.db2.gz VBSSYZAQEAZSBS-UHFFFAOYSA-N 1 3 157.261 -0.419 10 0 ABAEHO C[NH+](C)C[C@H]1CNC[C@H](C(N)=O)C1 215442594 573845463 /nfs/dbraw/zinc/84/54/63/573845463.db2.gz VHJBWPMUKFZUKL-HTQZYQBOSA-N 1 3 185.271 -0.741 10 0 ABAEHO NC[C@H]1CN([C@H]2CC[NH2+]C2)C(=O)O1 258159273 573848089 /nfs/dbraw/zinc/84/80/89/573848089.db2.gz LQUOSVRWAZVUEA-BQBZGAKWSA-N 1 3 185.227 -0.872 10 0 ABAEHO C[NH+](C)C[C@@H]1CNC[C@H](C(N)=O)C1 215442638 573848374 /nfs/dbraw/zinc/84/83/74/573848374.db2.gz VHJBWPMUKFZUKL-JGVFFNPUSA-N 1 3 185.271 -0.741 10 0 ABAEHO CC[NH2+]CCN[C@H]1CCN(C)C1 258970455 573850018 /nfs/dbraw/zinc/85/00/18/573850018.db2.gz TXXBCXOQRVFNIT-VIFPVBQESA-N 1 3 171.288 -0.110 10 0 ABAEHO C[C@@H]1NCCCN(C[NH3+])C1=O 258154280 573850075 /nfs/dbraw/zinc/85/00/75/573850075.db2.gz NKCRPFNTFVOMHZ-LURJTMIESA-N 1 3 157.217 -0.887 10 0 ABAEHO CN1CC[C@@H]([NH2+]CC2(N)CC2)C1 258969406 573851422 /nfs/dbraw/zinc/85/14/22/573851422.db2.gz BMCNWYPUZVNIIC-MRVPVSSYSA-N 1 3 169.272 -0.229 10 0 ABAEHO CN1CC[C@@H](NCC2([NH3+])CC2)C1 258969406 573851428 /nfs/dbraw/zinc/85/14/28/573851428.db2.gz BMCNWYPUZVNIIC-MRVPVSSYSA-N 1 3 169.272 -0.229 10 0 ABAEHO C[C@H]1NCCCN(C[NH3+])C1=O 258154281 573851864 /nfs/dbraw/zinc/85/18/64/573851864.db2.gz NKCRPFNTFVOMHZ-ZCFIWIBFSA-N 1 3 157.217 -0.887 10 0 ABAEHO C[NH2+]CC(=O)N[C@]1(C)CCN(C)C1 716260164 573851866 /nfs/dbraw/zinc/85/18/66/573851866.db2.gz AEKVQQOKAJWLND-SECBINFHSA-N 1 3 185.271 -0.584 10 0 ABAEHO C[C@@H]([NH2+]CCCC(N)=O)C1CNC1 686250969 573854142 /nfs/dbraw/zinc/85/41/42/573854142.db2.gz PIVGHJLKYHSXCO-SSDOTTSWSA-N 1 3 185.271 -0.551 10 0 ABAEHO C[NH2+]CC(=O)N[C@@]1(C)CCN(C)C1 716260326 573855777 /nfs/dbraw/zinc/85/57/77/573855777.db2.gz AEKVQQOKAJWLND-VIFPVBQESA-N 1 3 185.271 -0.584 10 0 ABAEHO C[C@H](C[N@@H+]1CC[C@](C)(CN)C1)C(N)=O 308458449 573863032 /nfs/dbraw/zinc/86/30/32/573863032.db2.gz DTRJPRMBBUPWMD-PSASIEDQSA-N 1 3 199.298 -0.222 10 0 ABAEHO C[C@H](C[N@H+]1CC[C@](C)(CN)C1)C(N)=O 308458449 573863039 /nfs/dbraw/zinc/86/30/39/573863039.db2.gz DTRJPRMBBUPWMD-PSASIEDQSA-N 1 3 199.298 -0.222 10 0 ABAEHO CCCN(CC)CC(=O)NCC[NH3+] 40605571 573870841 /nfs/dbraw/zinc/87/08/41/573870841.db2.gz MFQDQYDQLKIPLH-UHFFFAOYSA-N 1 3 187.287 -0.207 10 0 ABAEHO [NH3+]CCNC(=O)N[C@@H]1CCCCN1 258439420 573868214 /nfs/dbraw/zinc/86/82/14/573868214.db2.gz JTFBFSFGYUIMOB-SSDOTTSWSA-N 1 3 186.259 -0.656 10 0 ABAEHO CC(C)NC1=[NH+]CNC(=N)N1 238161671 573868416 /nfs/dbraw/zinc/86/84/16/573868416.db2.gz HNROJRVYNDKQIO-UHFFFAOYSA-N 1 3 155.205 -0.784 10 0 ABAEHO CN1CCC[C@@H](NC(=O)C2C[NH2+]C2)C1 84410850 573870639 /nfs/dbraw/zinc/87/06/39/573870639.db2.gz MVVCBFCSJNULKD-SECBINFHSA-N 1 3 197.282 -0.584 10 0 ABAEHO CN(CC(=O)NCC[NH3+])C1CCCC1 40605570 573872029 /nfs/dbraw/zinc/87/20/29/573872029.db2.gz CEDMOBBVTHPPRC-UHFFFAOYSA-N 1 3 199.298 -0.064 10 0 ABAEHO CC[C@H](C)N(C)CC(=O)NCC[NH3+] 40605577 573873122 /nfs/dbraw/zinc/87/31/22/573873122.db2.gz SSZGYHGEIBDVAR-QMMMGPOBSA-N 1 3 187.287 -0.208 10 0 ABAEHO CC[C@H]([NH3+])CC(=O)N[C@H]1CCN(C)C1 127387281 573873389 /nfs/dbraw/zinc/87/33/89/573873389.db2.gz WBQMBRNRQFMRSB-IUCAKERBSA-N 1 3 199.298 -0.066 10 0 ABAEHO CCCN(CC(=O)NCC[NH3+])C1CC1 40605573 573873405 /nfs/dbraw/zinc/87/34/05/573873405.db2.gz PYMGPQQAKRSGCM-UHFFFAOYSA-N 1 3 199.298 -0.064 10 0 ABAEHO CN1CCC[C@H](NC(=O)C2C[NH2+]C2)C1 84410847 573873754 /nfs/dbraw/zinc/87/37/54/573873754.db2.gz MVVCBFCSJNULKD-VIFPVBQESA-N 1 3 197.282 -0.584 10 0 ABAEHO C[N@@H+]1C[C@@H]2C[C@]2(CN)C1 76571445 573873562 /nfs/dbraw/zinc/87/35/62/573873562.db2.gz ZQVJNJLPITZPSF-BQBZGAKWSA-N 1 3 126.203 -0.103 10 0 ABAEHO C[N@H+]1C[C@@H]2C[C@]2(CN)C1 76571445 573873569 /nfs/dbraw/zinc/87/35/69/573873569.db2.gz ZQVJNJLPITZPSF-BQBZGAKWSA-N 1 3 126.203 -0.103 10 0 ABAEHO CC(C)CN(C)CC(=O)NCC[NH3+] 40605575 573873722 /nfs/dbraw/zinc/87/37/22/573873722.db2.gz UQJUOMGCSRHJSH-UHFFFAOYSA-N 1 3 187.287 -0.351 10 0 ABAEHO C[C@@H](CNC1C[NH2+]C1)N(C)C 84418507 573878812 /nfs/dbraw/zinc/87/88/12/573878812.db2.gz QYAHBOFDTOKGHQ-ZETCQYMHSA-N 1 3 157.261 -0.502 10 0 ABAEHO C[C@H](C[NH3+])CC(=O)NCCN(C)C 76581288 573879955 /nfs/dbraw/zinc/87/99/55/573879955.db2.gz KRAAIURDDJOQOR-QMMMGPOBSA-N 1 3 187.287 -0.351 10 0 ABAEHO C[N@@H+]1CCC[C@H]1[C@H](O)CN 76576703 573880137 /nfs/dbraw/zinc/88/01/37/573880137.db2.gz OQLAZHBKQWGUQM-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@H+]1CCC[C@H]1[C@H](O)CN 76576703 573880142 /nfs/dbraw/zinc/88/01/42/573880142.db2.gz OQLAZHBKQWGUQM-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO CN1CCC[C@H]1[C@H](O)C[NH3+] 76576703 573880149 /nfs/dbraw/zinc/88/01/49/573880149.db2.gz OQLAZHBKQWGUQM-NKWVEPMBSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@H]([NH3+])C[C@@H]1CN(C)CCN1C 125364416 573880164 /nfs/dbraw/zinc/88/01/64/573880164.db2.gz WDWWLBUFPWFIGT-DTWKUNHWSA-N 1 3 171.288 -0.031 10 0 ABAEHO CC(C)([NH3+])CCNCCn1cncn1 394291157 573881249 /nfs/dbraw/zinc/88/12/49/573881249.db2.gz NNGLFNZMVZJMOC-UHFFFAOYSA-N 1 3 197.286 -0.005 10 0 ABAEHO C[N@@H+]1CCCO[C@H](CN)C1 76576657 573881396 /nfs/dbraw/zinc/88/13/96/573881396.db2.gz RURCNXBNTWJPTE-SSDOTTSWSA-N 1 3 144.218 -0.334 10 0 ABAEHO C[N@H+]1CCCO[C@H](CN)C1 76576657 573881401 /nfs/dbraw/zinc/88/14/01/573881401.db2.gz RURCNXBNTWJPTE-SSDOTTSWSA-N 1 3 144.218 -0.334 10 0 ABAEHO CN(C)[C@H]1CCCN(CC(N)=[NH2+])C1 84419954 573881957 /nfs/dbraw/zinc/88/19/57/573881957.db2.gz VROPNRGZMKMGOM-QMMMGPOBSA-N 1 3 184.287 -0.052 10 0 ABAEHO CN1CCC[C@@H](CNC2=[NH+]CCN2)C1 122987260 573881959 /nfs/dbraw/zinc/88/19/59/573881959.db2.gz DLNZNOVRTUTFBN-VIFPVBQESA-N 1 3 196.298 -0.123 10 0 ABAEHO [NH3+]C[C@]1(NC2CC2)CCCNC1 258445280 573882273 /nfs/dbraw/zinc/88/22/73/573882273.db2.gz FJBCPYGFOIDHJT-SECBINFHSA-N 1 3 169.272 -0.181 10 0 ABAEHO C[N@@H+]1CCC[C@@H]1[C@H](O)CN 76576700 573882664 /nfs/dbraw/zinc/88/26/64/573882664.db2.gz OQLAZHBKQWGUQM-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[N@H+]1CCC[C@@H]1[C@H](O)CN 76576700 573882667 /nfs/dbraw/zinc/88/26/67/573882667.db2.gz OQLAZHBKQWGUQM-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO CN1CCC[C@@H]1[C@H](O)C[NH3+] 76576700 573882671 /nfs/dbraw/zinc/88/26/71/573882671.db2.gz OQLAZHBKQWGUQM-RNFRBKRXSA-N 1 3 144.218 -0.600 10 0 ABAEHO C[C@@H]([NH3+])C[C@H]1CN(C)CCN1C 125380503 573892360 /nfs/dbraw/zinc/89/23/60/573892360.db2.gz WDWWLBUFPWFIGT-BDAKNGLRSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H]([NH3+])C[C@@H]1CN(C)CCN1C 125380288 573884761 /nfs/dbraw/zinc/88/47/61/573884761.db2.gz WDWWLBUFPWFIGT-RKDXNWHRSA-N 1 3 171.288 -0.031 10 0 ABAEHO [NH3+]C[C@@]1(NC2CC2)CCCNC1 258445286 573885096 /nfs/dbraw/zinc/88/50/96/573885096.db2.gz FJBCPYGFOIDHJT-VIFPVBQESA-N 1 3 169.272 -0.181 10 0 ABAEHO C[C@H]([NH3+])[C@@H]1CN(C)CCCN1C 125369174 573886705 /nfs/dbraw/zinc/88/67/05/573886705.db2.gz XUHZIMVCOBISQH-IUCAKERBSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@H](N)[C@@H]1C[N@H+](C)CCCN1C 125369174 573886709 /nfs/dbraw/zinc/88/67/09/573886709.db2.gz XUHZIMVCOBISQH-IUCAKERBSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@H](N)[C@@H]1C[N@@H+](C)CCCN1C 125369174 573886711 /nfs/dbraw/zinc/88/67/11/573886711.db2.gz XUHZIMVCOBISQH-IUCAKERBSA-N 1 3 171.288 -0.031 10 0 ABAEHO NCC1(C[NH3+])CCS(=O)(=O)CC1 101923990 573886822 /nfs/dbraw/zinc/88/68/22/573886822.db2.gz CZOGGVNXMPFVKZ-UHFFFAOYSA-N 1 3 192.284 -0.901 10 0 ABAEHO CN1CC[C@H](C(=O)CC2=[NH+]CCN2)C1 259219852 573887305 /nfs/dbraw/zinc/88/73/05/573887305.db2.gz OFIZQPPBFYNINJ-QMMMGPOBSA-N 1 3 195.266 -0.101 10 0 ABAEHO NCc1cc2c([nH]c1=O)C[NH2+]C2 258445458 573887420 /nfs/dbraw/zinc/88/74/20/573887420.db2.gz FKISWSYJJUVVJG-UHFFFAOYSA-N 1 3 165.196 -0.151 10 0 ABAEHO C[C@@H]([NH3+])[C@@H]1CN(C)CCCN1C 125384260 573888579 /nfs/dbraw/zinc/88/85/79/573888579.db2.gz XUHZIMVCOBISQH-BDAKNGLRSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H](N)[C@@H]1C[N@H+](C)CCCN1C 125384260 573888584 /nfs/dbraw/zinc/88/85/84/573888584.db2.gz XUHZIMVCOBISQH-BDAKNGLRSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H](N)[C@@H]1C[N@@H+](C)CCCN1C 125384260 573888588 /nfs/dbraw/zinc/88/85/88/573888588.db2.gz XUHZIMVCOBISQH-BDAKNGLRSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H]([NH3+])[C@H]1CN(C)CCCN1C 125384460 573888702 /nfs/dbraw/zinc/88/87/02/573888702.db2.gz XUHZIMVCOBISQH-RKDXNWHRSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H](N)[C@H]1C[N@H+](C)CCCN1C 125384460 573888705 /nfs/dbraw/zinc/88/87/05/573888705.db2.gz XUHZIMVCOBISQH-RKDXNWHRSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[C@@H](N)[C@H]1C[N@@H+](C)CCCN1C 125384460 573888707 /nfs/dbraw/zinc/88/87/07/573888707.db2.gz XUHZIMVCOBISQH-RKDXNWHRSA-N 1 3 171.288 -0.031 10 0 ABAEHO C[N@H+]1CCC[C@@H](CNCO)C1 258988716 573897334 /nfs/dbraw/zinc/89/73/34/573897334.db2.gz XFTBRIOIMSMNSF-QMMMGPOBSA-N 1 3 158.245 -0.132 10 0 ABAEHO C[N@@H+]1CCC[C@H](CNCO)C1 258988715 573897353 /nfs/dbraw/zinc/89/73/53/573897353.db2.gz XFTBRIOIMSMNSF-MRVPVSSYSA-N 1 3 158.245 -0.132 10 0 ABAEHO C[N@H+]1CCC[C@H](CNCO)C1 258988715 573897357 /nfs/dbraw/zinc/89/73/57/573897357.db2.gz XFTBRIOIMSMNSF-MRVPVSSYSA-N 1 3 158.245 -0.132 10 0 ABAEHO [NH3+][C@@H]1CC[C@H]2[C@@H](O)CCN2C1 80479799 573896805 /nfs/dbraw/zinc/89/68/05/573896805.db2.gz FUEOWQNIWDQPQO-CSMHCCOUSA-N 1 3 156.229 -0.457 10 0 ABAEHO [NH3+][C@@H]1CC[C@@H]2[C@H](O)CCN2C1 80479790 573896938 /nfs/dbraw/zinc/89/69/38/573896938.db2.gz FUEOWQNIWDQPQO-BWZBUEFSSA-N 1 3 156.229 -0.457 10 0 ABAEHO C[N@@H+]1CCC[C@@H](CNCO)C1 258988716 573897329 /nfs/dbraw/zinc/89/73/29/573897329.db2.gz XFTBRIOIMSMNSF-QMMMGPOBSA-N 1 3 158.245 -0.132 10 0 ABAEHO [NH3+][C@@H]1CC[C@@H]2[C@@H](O)CCN2C1 80479795 573897444 /nfs/dbraw/zinc/89/74/44/573897444.db2.gz FUEOWQNIWDQPQO-PRJMDXOYSA-N 1 3 156.229 -0.457 10 0 ABAEHO N[C@@H]1C[C@H]2C[NH2+]C[C@@H]12 80720000 573903637 /nfs/dbraw/zinc/90/36/37/573903637.db2.gz OQKBLBZCSUDXFC-KVQBGUIXSA-N 1 3 112.176 -0.447 10 0 ABAEHO CN(C)CCNC(=O)NCCC[NH3+] 258179359 573905291 /nfs/dbraw/zinc/90/52/91/573905291.db2.gz OLJQUKYPOHJNBA-UHFFFAOYSA-N 1 3 188.275 -0.804 10 0 ABAEHO O[C@@]1(CNC2CCC2)CC[NH2+]C1 258451759 573907816 /nfs/dbraw/zinc/90/78/16/573907816.db2.gz GCCKQIRXRDDLLG-VIFPVBQESA-N 1 3 170.256 -0.147 10 0 ABAEHO CC1(C)O[C@@H](N)[C@@H](CC[NH3+])O1 238182899 573912335 /nfs/dbraw/zinc/91/23/35/573912335.db2.gz XUBSFAGHLUIETP-PHDIDXHHSA-N 1 3 160.217 -0.229 10 0 ABAEHO CN(C)[C@@H](C(N)=O)C1CC[NH+](C)CC1 259237027 573916153 /nfs/dbraw/zinc/91/61/53/573916153.db2.gz RBVFQCFCSLOYNW-SECBINFHSA-N 1 3 199.298 -0.256 10 0 ABAEHO COC(=O)[C@H]1C[C@@H]2CC[NH2+]CCN2C1 215488780 573916048 /nfs/dbraw/zinc/91/60/48/573916048.db2.gz PBHJLXQHWIPHMI-IUCAKERBSA-N 1 3 198.266 -0.157 10 0 ABAEHO CNC(=O)[C@H](N)C[C@H]1CC[N@H+](C)C1 259008226 573917437 /nfs/dbraw/zinc/91/74/37/573917437.db2.gz HKQFJIPEOBZFHP-HTQZYQBOSA-N 1 3 185.271 -0.599 10 0 ABAEHO CNC(=O)[C@H](N)C[C@H]1CC[N@@H+](C)C1 259008226 573917442 /nfs/dbraw/zinc/91/74/42/573917442.db2.gz HKQFJIPEOBZFHP-HTQZYQBOSA-N 1 3 185.271 -0.599 10 0 ABAEHO CCC[NH2+]CC(=O)N1CCCNCC1 44647212 573919685 /nfs/dbraw/zinc/91/96/85/573919685.db2.gz MFXXHUMQNOWHRZ-UHFFFAOYSA-N 1 3 199.298 -0.192 10 0 ABAEHO CNC(=O)[C@H](N)C[C@@H]1CC[N@H+](C)C1 259008228 573919993 /nfs/dbraw/zinc/91/99/93/573919993.db2.gz HKQFJIPEOBZFHP-JGVFFNPUSA-N 1 3 185.271 -0.599 10 0 ABAEHO CNC(=O)[C@H](N)C[C@@H]1CC[N@@H+](C)C1 259008228 573919995 /nfs/dbraw/zinc/91/99/95/573919995.db2.gz HKQFJIPEOBZFHP-JGVFFNPUSA-N 1 3 185.271 -0.599 10 0 ABAEHO COC(=O)[C@@]1(CN)CCC[N@H+](C)C1 215471835 573923290 /nfs/dbraw/zinc/92/32/90/573923290.db2.gz JAVCEWIXRUIJAT-SECBINFHSA-N 1 3 186.255 -0.170 10 0 ABAEHO COC(=O)[C@@]1(CN)CCC[N@@H+](C)C1 215471835 573923294 /nfs/dbraw/zinc/92/32/94/573923294.db2.gz JAVCEWIXRUIJAT-SECBINFHSA-N 1 3 186.255 -0.170 10 0 ABAEHO CCC[NH2+]CC(=O)NCCN(C)C 44646609 573923307 /nfs/dbraw/zinc/92/33/07/573923307.db2.gz DXCZNQBYXQCHPT-UHFFFAOYSA-N 1 3 187.287 -0.336 10 0 ABAEHO COC(=O)C[C@@H]([NH3+])[C@@H]1CCN(C)C1 215471717 573924853 /nfs/dbraw/zinc/92/48/53/573924853.db2.gz QJWHMXGSKNZMLI-HTQZYQBOSA-N 1 3 186.255 -0.172 10 0 ABAEHO COC(=O)C[C@@H](N)[C@@H]1CC[N@H+](C)C1 215471717 573924856 /nfs/dbraw/zinc/92/48/56/573924856.db2.gz QJWHMXGSKNZMLI-HTQZYQBOSA-N 1 3 186.255 -0.172 10 0 ABAEHO COC(=O)C[C@@H](N)[C@@H]1CC[N@@H+](C)C1 215471717 573924861 /nfs/dbraw/zinc/92/48/61/573924861.db2.gz QJWHMXGSKNZMLI-HTQZYQBOSA-N 1 3 186.255 -0.172 10 0 ABAEHO CC1(C)O[C@H]2[C@H](CC[NH3+])NC[C@H]2O1 238188643 573925429 /nfs/dbraw/zinc/92/54/29/573925429.db2.gz SPLRHJXPTWADCG-RNJXMRFFSA-N 1 3 186.255 -0.173 10 0 ABAEHO COC(=O)[C@]1(CN)CCC[N@H+](C)C1 215471783 573925523 /nfs/dbraw/zinc/92/55/23/573925523.db2.gz JAVCEWIXRUIJAT-VIFPVBQESA-N 1 3 186.255 -0.170 10 0 ABAEHO COC(=O)[C@]1(CN)CCC[N@@H+](C)C1 215471783 573925527 /nfs/dbraw/zinc/92/55/27/573925527.db2.gz JAVCEWIXRUIJAT-VIFPVBQESA-N 1 3 186.255 -0.170 10 0 ABAEHO CC(C)OCC(CN)(CN)C[NH3+] 238187205 573925963 /nfs/dbraw/zinc/92/59/63/573925963.db2.gz IHBMFUJHYCDIPG-UHFFFAOYSA-N 1 3 175.276 -0.726 10 0 ABAEHO C[C@@H]([NH3+])CCN1C[C@@H]2[C@@H](CO)[C@@H]2C1 257907912 573929547 /nfs/dbraw/zinc/92/95/47/573929547.db2.gz IAQKRBUZWAONGL-IMSYWVGJSA-N 1 3 184.283 -0.106 10 0 ABAEHO C[N@H+](CCc1ccc[nH]1)C[C@H](O)CN 259242905 573930886 /nfs/dbraw/zinc/93/08/86/573930886.db2.gz YLOPRALNBUVNGI-SNVBAGLBSA-N 1 3 197.282 -0.191 10 0 ABAEHO C[N@@H+](CCc1ccc[nH]1)C[C@H](O)CN 259242905 573930892 /nfs/dbraw/zinc/93/08/92/573930892.db2.gz YLOPRALNBUVNGI-SNVBAGLBSA-N 1 3 197.282 -0.191 10 0 ABAEHO C[N@H+](CCc1ccc[nH]1)C[C@@H](O)CN 259242901 573931697 /nfs/dbraw/zinc/93/16/97/573931697.db2.gz YLOPRALNBUVNGI-JTQLQIEISA-N 1 3 197.282 -0.191 10 0 ABAEHO C[N@@H+](CCc1ccc[nH]1)C[C@@H](O)CN 259242901 573931699 /nfs/dbraw/zinc/93/16/99/573931699.db2.gz YLOPRALNBUVNGI-JTQLQIEISA-N 1 3 197.282 -0.191 10 0 ABAEHO CC[C@@H](C[NH3+])C(=O)N[C@@H]1CCN(C)C1 44805329 573934798 /nfs/dbraw/zinc/93/47/98/573934798.db2.gz CQDXBPWEIANAEA-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO CC(C)[N@H+](C)C[C@@H](N)CN 259016605 573935171 /nfs/dbraw/zinc/93/51/71/573935171.db2.gz NYETXHIBJVQLOI-ZETCQYMHSA-N 1 3 145.250 -0.387 10 0 ABAEHO CC(C)[N@@H+](C)C[C@@H](N)CN 259016605 573935174 /nfs/dbraw/zinc/93/51/74/573935174.db2.gz NYETXHIBJVQLOI-ZETCQYMHSA-N 1 3 145.250 -0.387 10 0 ABAEHO CC(C)N(C)C[C@@H](N)C[NH3+] 259016605 573935177 /nfs/dbraw/zinc/93/51/77/573935177.db2.gz NYETXHIBJVQLOI-ZETCQYMHSA-N 1 3 145.250 -0.387 10 0 ABAEHO CN(C)CCN1CC(C[NH3+])C1 84987962 573938146 /nfs/dbraw/zinc/93/81/46/573938146.db2.gz BWEIMYFFEBCNRL-UHFFFAOYSA-N 1 3 157.261 -0.562 10 0 ABAEHO CN1CC[C@@H](N2C(=O)OC[C@H]2C[NH3+])C1 258184501 573938201 /nfs/dbraw/zinc/93/82/01/573938201.db2.gz OZAWLRDNJHKSEE-HTQZYQBOSA-N 1 3 199.254 -0.530 10 0 ABAEHO C[C@H]1CCN(C[C@@H](C)C(N)=O)[C@@H]1C[NH3+] 299913080 573939589 /nfs/dbraw/zinc/93/95/89/573939589.db2.gz QHBZJZNITNLTPF-DJLDLDEBSA-N 1 3 199.298 -0.223 10 0 ABAEHO CNC[C@H](O)[C@H]1CCCC[NH2+]1 84991892 573941963 /nfs/dbraw/zinc/94/19/63/573941963.db2.gz BKNWRCHBBSCCNG-SFYZADRCSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[NH2+]C[C@H](O)[C@H]1CCCCN1 84991892 573941965 /nfs/dbraw/zinc/94/19/65/573941965.db2.gz BKNWRCHBBSCCNG-SFYZADRCSA-N 1 3 158.245 -0.291 10 0 ABAEHO CC[NH2+][C@H](C)[C@H](O)CNC 84992194 573943650 /nfs/dbraw/zinc/94/36/50/573943650.db2.gz BGBPCKGRDJLDSN-RNFRBKRXSA-N 1 3 146.234 -0.435 10 0 ABAEHO CCN[C@H](C)[C@H](O)C[NH2+]C 84992194 573943654 /nfs/dbraw/zinc/94/36/54/573943654.db2.gz BGBPCKGRDJLDSN-RNFRBKRXSA-N 1 3 146.234 -0.435 10 0 ABAEHO C[C@@H]1CCN[C@H]([C@H](O)C[NH3+])C1 84991534 573943688 /nfs/dbraw/zinc/94/36/88/573943688.db2.gz NXZCNKSMYXGRON-GJMOJQLCSA-N 1 3 158.245 -0.306 10 0 ABAEHO CCN[C@@H](C)[C@H](O)C[NH3+] 84991701 573943743 /nfs/dbraw/zinc/94/37/43/573943743.db2.gz SJXMARPERNSYJM-NTSWFWBYSA-N 1 3 132.207 -0.696 10 0 ABAEHO CC[NH2+][C@@H](C)[C@H](O)CNC 84992192 573943834 /nfs/dbraw/zinc/94/38/34/573943834.db2.gz BGBPCKGRDJLDSN-NKWVEPMBSA-N 1 3 146.234 -0.435 10 0 ABAEHO CCN[C@@H](C)[C@H](O)C[NH2+]C 84992192 573943839 /nfs/dbraw/zinc/94/38/39/573943839.db2.gz BGBPCKGRDJLDSN-NKWVEPMBSA-N 1 3 146.234 -0.435 10 0 ABAEHO NCC[NH2+][C@H]1CCN2CCC[C@@H]12 123156923 573944126 /nfs/dbraw/zinc/94/41/26/573944126.db2.gz INPLQVNPQZPYDT-IUCAKERBSA-N 1 3 169.272 -0.229 10 0 ABAEHO [NH3+]C[C@H](O)[C@@H]1CCCCN1 84991426 573944280 /nfs/dbraw/zinc/94/42/80/573944280.db2.gz HDEXYKZJFPOTSU-BQBZGAKWSA-N 1 3 144.218 -0.552 10 0 ABAEHO c1nn(C2C[NH2+]C2)c2c1CNCC2 257907631 573944301 /nfs/dbraw/zinc/94/43/01/573944301.db2.gz PWNUGYKVLPCYJG-UHFFFAOYSA-N 1 3 178.239 -0.327 10 0 ABAEHO [NH3+]C[C@H](O)[C@H]1CCCCN1 84991428 573945259 /nfs/dbraw/zinc/94/52/59/573945259.db2.gz HDEXYKZJFPOTSU-RQJHMYQMSA-N 1 3 144.218 -0.552 10 0 ABAEHO CC(C)N(CCCC[NH3+])CC(N)=O 42428572 573949593 /nfs/dbraw/zinc/94/95/93/573949593.db2.gz YPINPXWRAYZREP-UHFFFAOYSA-N 1 3 187.287 -0.079 10 0 ABAEHO C[C@H]([NH3+])CCN1C[C@@H]2[C@@H](CO)[C@@H]2C1 257907899 573949947 /nfs/dbraw/zinc/94/99/47/573949947.db2.gz IAQKRBUZWAONGL-AXTSPUMRSA-N 1 3 184.283 -0.106 10 0 ABAEHO CN[C@@]1(CN)CCC[NH2+]C1 257909815 573950968 /nfs/dbraw/zinc/95/09/68/573950968.db2.gz AHYFKMJHRDRQSI-SSDOTTSWSA-N 1 3 143.234 -0.713 10 0 ABAEHO CNC(=O)[C@H]1CCCN1CCCC[NH3+] 42391639 573950646 /nfs/dbraw/zinc/95/06/46/573950646.db2.gz DTYUJRYXUMHVAJ-SECBINFHSA-N 1 3 199.298 -0.064 10 0 ABAEHO CC1(C)[C@@H](N)[C@@H]1C[NH3+] 238208738 573956246 /nfs/dbraw/zinc/95/62/46/573956246.db2.gz XOJBSZKUPOZHOL-WHFBIAKZSA-N 1 3 114.192 -0.072 10 0 ABAEHO [NH3+][C@@]12CCNC[C@@H]1C2 257912023 573956878 /nfs/dbraw/zinc/95/68/78/573956878.db2.gz AZIUWAXCUCOGRF-NTSWFWBYSA-N 1 3 112.176 -0.303 10 0 ABAEHO N[C@@]12CC[NH2+]C[C@@H]1C2 257912023 573956883 /nfs/dbraw/zinc/95/68/83/573956883.db2.gz AZIUWAXCUCOGRF-NTSWFWBYSA-N 1 3 112.176 -0.303 10 0 ABAEHO CC1(C)[C@@H](N)[C@H]1C[NH3+] 238208795 573956999 /nfs/dbraw/zinc/95/69/99/573956999.db2.gz XOJBSZKUPOZHOL-UHNVWZDZSA-N 1 3 114.192 -0.072 10 0 ABAEHO NCC(C[NH3+])[C@H]1CCOC1 258191145 573958022 /nfs/dbraw/zinc/95/80/22/573958022.db2.gz PAQILNZXZRODPT-LURJTMIESA-N 1 3 144.218 -0.444 10 0 ABAEHO NCC(C[NH3+])[C@@H]1CCOC1 258191147 573958191 /nfs/dbraw/zinc/95/81/91/573958191.db2.gz PAQILNZXZRODPT-ZCFIWIBFSA-N 1 3 144.218 -0.444 10 0 ABAEHO CN1CC[C@H](NC(=O)CC2C[NH2+]C2)C1 81766106 573959991 /nfs/dbraw/zinc/95/99/91/573959991.db2.gz GAVZSWAOFCFTJY-VIFPVBQESA-N 1 3 197.282 -0.584 10 0 ABAEHO CN1CCN(C/C=C/C[NH3+])CC1 85054734 573960381 /nfs/dbraw/zinc/96/03/81/573960381.db2.gz REKXNUHCBOTOSQ-NSCUHMNNSA-N 1 3 169.272 -0.251 10 0 ABAEHO COC(=O)CC[C@H]1CNCC[C@H]1[NH3+] 257912824 573961499 /nfs/dbraw/zinc/96/14/99/573961499.db2.gz QMLLEZPDLXQDFM-JGVFFNPUSA-N 1 3 186.255 -0.124 10 0 ABAEHO COC(=O)CC[C@H]1C[NH2+]CC[C@H]1N 257912824 573961502 /nfs/dbraw/zinc/96/15/02/573961502.db2.gz QMLLEZPDLXQDFM-JGVFFNPUSA-N 1 3 186.255 -0.124 10 0 ABAEHO CN1CC[C@@H](NC(=O)CC2C[NH2+]C2)C1 81766108 573961964 /nfs/dbraw/zinc/96/19/64/573961964.db2.gz GAVZSWAOFCFTJY-SECBINFHSA-N 1 3 197.282 -0.584 10 0 ABAEHO O=C(CC1C[NH2+]C1)N1CCCNCC1 81746513 573962009 /nfs/dbraw/zinc/96/20/09/573962009.db2.gz PGWLPBQBODIWSS-UHFFFAOYSA-N 1 3 197.282 -0.582 10 0 ABAEHO C[C@H]([NH3+])CCSC[C@@H](N)C(N)=O 127789070 573965200 /nfs/dbraw/zinc/96/52/00/573965200.db2.gz IEHVPQFPJZRWNY-NTSWFWBYSA-N 1 3 191.300 -0.731 10 0 ABAEHO CC(C)([NH3+])CSC[C@@H](N)C(N)=O 127792491 573965412 /nfs/dbraw/zinc/96/54/12/573965412.db2.gz RQHVPEFOLCHQCV-RXMQYKEDSA-N 1 3 191.300 -0.731 10 0 ABAEHO C[C@@H](CC[NH3+])SC[C@H](N)C(N)=O 127790447 573964180 /nfs/dbraw/zinc/96/41/80/573964180.db2.gz UCWPSDOKCRVTBJ-WDSKDSINSA-N 1 3 191.300 -0.731 10 0 ABAEHO CC[C@H]([NH3+])CSC[C@@H](N)C(N)=O 127791770 573964407 /nfs/dbraw/zinc/96/44/07/573964407.db2.gz HSNPNWOFYDVAMX-NTSWFWBYSA-N 1 3 191.300 -0.731 10 0 ABAEHO C[C@H](C[NH3+])CSC[C@H](N)C(N)=O 127789741 573964481 /nfs/dbraw/zinc/96/44/81/573964481.db2.gz JAESKWLAMANTTI-RITPCOANSA-N 1 3 191.300 -0.873 10 0 ABAEHO C[C@H](CC[NH3+])SC[C@@H](N)C(N)=O 127791055 573964533 /nfs/dbraw/zinc/96/45/33/573964533.db2.gz UCWPSDOKCRVTBJ-PHDIDXHHSA-N 1 3 191.300 -0.731 10 0 ABAEHO C[C@@H](C[NH3+])CSC[C@H](N)C(N)=O 127789503 573964834 /nfs/dbraw/zinc/96/48/34/573964834.db2.gz JAESKWLAMANTTI-WDSKDSINSA-N 1 3 191.300 -0.873 10 0 ABAEHO C[C@@H](CC[NH3+])SC[C@@H](N)C(N)=O 127790871 573965136 /nfs/dbraw/zinc/96/51/36/573965136.db2.gz UCWPSDOKCRVTBJ-NTSWFWBYSA-N 1 3 191.300 -0.731 10 0 ABAEHO C[NH+](C)CCC[C@@](C)(N)C(N)=O 45380168 573977308 /nfs/dbraw/zinc/97/73/08/573977308.db2.gz VABWKHNEHDTRLE-MRVPVSSYSA-N 1 3 173.260 -0.469 10 0 ABAEHO O[C@@H](C[NH+]1CCCC1)[C@@H]1CCN1 259253725 573968294 /nfs/dbraw/zinc/96/82/94/573968294.db2.gz LFDHJGZHDSWGHC-IUCAKERBSA-N 1 3 170.256 -0.195 10 0 ABAEHO CNC[C@](C)(O)[C@@H]1CCC[NH2+]1 85075229 573969093 /nfs/dbraw/zinc/96/90/93/573969093.db2.gz MGUACHAVAGXJQX-YUMQZZPRSA-N 1 3 158.245 -0.291 10 0 ABAEHO O[C@@H]1CN[C@H](C[NH2+]CC2CC2)C1 85081219 573968507 /nfs/dbraw/zinc/96/85/07/573968507.db2.gz QXGFAAPFYVAVDJ-IUCAKERBSA-N 1 3 170.256 -0.291 10 0 ABAEHO C[C@@](O)(CN)[C@H]1CCC[NH2+]1 85074635 573968578 /nfs/dbraw/zinc/96/85/78/573968578.db2.gz SITYQFXXJYBKOK-RNFRBKRXSA-N 1 3 144.218 -0.552 10 0 ABAEHO C[C@@](O)(CN)[C@@H]1CCC[NH2+]1 85074630 573968699 /nfs/dbraw/zinc/96/86/99/573968699.db2.gz SITYQFXXJYBKOK-NKWVEPMBSA-N 1 3 144.218 -0.552 10 0 ABAEHO CNC[C@@](C)(O)[C@H]1CCC[NH2+]1 85075231 573971527 /nfs/dbraw/zinc/97/15/27/573971527.db2.gz MGUACHAVAGXJQX-HTQZYQBOSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[C@](O)(C[NH3+])[C@@H]1CCCCN1 85074949 573970563 /nfs/dbraw/zinc/97/05/63/573970563.db2.gz ZOSFUOBPDCMOCZ-YUMQZZPRSA-N 1 3 158.245 -0.162 10 0 ABAEHO O[C@H](C[NH+]1CCCC1)[C@H]1CCN1 259253727 573970631 /nfs/dbraw/zinc/97/06/31/573970631.db2.gz LFDHJGZHDSWGHC-RKDXNWHRSA-N 1 3 170.256 -0.195 10 0 ABAEHO C[C@@](O)(C[NH3+])[C@@H]1CCCCN1 85074947 573970730 /nfs/dbraw/zinc/97/07/30/573970730.db2.gz ZOSFUOBPDCMOCZ-JGVFFNPUSA-N 1 3 158.245 -0.162 10 0 ABAEHO C[C@@](O)(C[NH3+])[C@H]1CCCCN1 85074952 573970746 /nfs/dbraw/zinc/97/07/46/573970746.db2.gz ZOSFUOBPDCMOCZ-HTQZYQBOSA-N 1 3 158.245 -0.162 10 0 ABAEHO C[NH+](C)CCSC[C@H](N)C(N)=O 127799227 573970780 /nfs/dbraw/zinc/97/07/80/573970780.db2.gz LODLPOCPDXQDFB-LURJTMIESA-N 1 3 191.300 -0.906 10 0 ABAEHO CNC[C@@](C)(O)[C@@H]1CCC[NH2+]1 85075227 573970974 /nfs/dbraw/zinc/97/09/74/573970974.db2.gz MGUACHAVAGXJQX-JGVFFNPUSA-N 1 3 158.245 -0.291 10 0 ABAEHO CNC[C@](C)(O)[C@H]1CCC[NH2+]1 85075233 573971300 /nfs/dbraw/zinc/97/13/00/573971300.db2.gz MGUACHAVAGXJQX-SFYZADRCSA-N 1 3 158.245 -0.291 10 0 ABAEHO C[NH2+]CCCC(=O)N[C@@H]1CCN(C)C1 42549207 573977310 /nfs/dbraw/zinc/97/73/10/573977310.db2.gz GWAFGOCBAWWMFN-SECBINFHSA-N 1 3 199.298 -0.194 10 0 ABAEHO CN1CC[C@H](C(=O)C2C[NH2+]C2)C1 259255967 573978921 /nfs/dbraw/zinc/97/89/21/573978921.db2.gz SKMBZRCIRITKMB-ZETCQYMHSA-N 1 3 168.240 -0.273 10 0 ABAEHO [NH3+]CCCNC1=NCCCO1 259257098 573980537 /nfs/dbraw/zinc/98/05/37/573980537.db2.gz LITOXDBZBVKJKJ-UHFFFAOYSA-N 1 3 157.217 -0.299 10 0 ABAEHO C[C@H]1CN(CN)CCC[NH2+]1 258196147 573987743 /nfs/dbraw/zinc/98/77/43/573987743.db2.gz PQPAOOHUGRAJIV-ZETCQYMHSA-N 1 3 143.234 -0.414 10 0 ABAEHO CN1CC[C@H](NC(=O)[C@H]2C[C@@H]2C[NH3+])C1 715107922 573990002 /nfs/dbraw/zinc/99/00/02/573990002.db2.gz MPTYJYFLMFJXJO-VGMNWLOBSA-N 1 3 197.282 -0.599 10 0 ABAEHO NCC1([C@H]([NH3+])c2cc[nH]c2)COC1 259262115 573991676 /nfs/dbraw/zinc/99/16/76/573991676.db2.gz GVQFULPWNQJWCB-MRVPVSSYSA-N 1 3 181.239 -0.010 10 0 ABAEHO NC[C@H]1CN(C[C@@H]2CCC[NH2+]2)C(=O)O1 258197505 573991891 /nfs/dbraw/zinc/99/18/91/573991891.db2.gz NKPBGXFSPKQQAX-YUMQZZPRSA-N 1 3 199.254 -0.482 10 0 ABAEHO NC[C@H]1CN(C[C@H]2CCC[NH2+]2)C(=O)O1 258197504 573993377 /nfs/dbraw/zinc/99/33/77/573993377.db2.gz NKPBGXFSPKQQAX-SFYZADRCSA-N 1 3 199.254 -0.482 10 0 ABAEHO CC[C@H]([NH3+])[C@@H](O)CN 259262144 573993348 /nfs/dbraw/zinc/99/33/48/573993348.db2.gz GVXUJMQCQFLYQE-WHFBIAKZSA-N 1 3 118.180 -0.957 10 0 ABAEHO CC[C@H](N)[C@@H](O)C[NH3+] 259262144 573993354 /nfs/dbraw/zinc/99/33/54/573993354.db2.gz GVXUJMQCQFLYQE-WHFBIAKZSA-N 1 3 118.180 -0.957 10 0 ABAEHO CN1CC[C@H](NC2CC([NH3+])C2)C1 87651746 573994224 /nfs/dbraw/zinc/99/42/24/573994224.db2.gz MXVGJSFALYVLFR-MGURRDGZSA-N 1 3 169.272 -0.230 10 0 ABAEHO C[NH2+]C1CC(N)C1 87651016 573994425 /nfs/dbraw/zinc/99/44/25/573994425.db2.gz ZOSYCAUBWCYDEY-UHFFFAOYSA-N 1 3 100.165 -0.305 10 0 ABAEHO CNC1CC([NH3+])C1 87651016 573994431 /nfs/dbraw/zinc/99/44/31/573994431.db2.gz ZOSYCAUBWCYDEY-UHFFFAOYSA-N 1 3 100.165 -0.305 10 0 ABAEHO CC[C@@H]([NH3+])[C@H](O)CN 259262140 573994509 /nfs/dbraw/zinc/99/45/09/573994509.db2.gz GVXUJMQCQFLYQE-RFZPGFLSSA-N 1 3 118.180 -0.957 10 0 ABAEHO CC[C@@H](N)[C@H](O)C[NH3+] 259262140 573994513 /nfs/dbraw/zinc/99/45/13/573994513.db2.gz GVXUJMQCQFLYQE-RFZPGFLSSA-N 1 3 118.180 -0.957 10 0 ABAEHO C[C@H](O)CNC1CC([NH3+])C1 87651338 573996091 /nfs/dbraw/zinc/99/60/91/573996091.db2.gz WFHLHJRIHCWBAU-VTSJMVTISA-N 1 3 144.218 -0.554 10 0 ABAEHO NC1CC([NH2+]CCCO)C1 87651259 573996154 /nfs/dbraw/zinc/99/61/54/573996154.db2.gz KNJTYFUKWITKIQ-UHFFFAOYSA-N 1 3 144.218 -0.552 10 0 ABAEHO CN1C[C@@H](NC2CC([NH3+])C2)CCC1=O 87652026 573997446 /nfs/dbraw/zinc/99/74/46/573997446.db2.gz XDEQNXZLPHIVBM-MGURRDGZSA-N 1 3 197.282 -0.314 10 0 ABAEHO C[C@@H](CO)NC1CC([NH3+])C1 87651340 573996399 /nfs/dbraw/zinc/99/63/99/573996399.db2.gz ZNTPMYLLETVGSG-VTSJMVTISA-N 1 3 144.218 -0.554 10 0 ABAEHO C[C@H](CO)NC1CC([NH3+])C1 87651341 573996572 /nfs/dbraw/zinc/99/65/72/573996572.db2.gz ZNTPMYLLETVGSG-GRQBKTHUSA-N 1 3 144.218 -0.554 10 0 ABAEHO CC(C)(O)CNC1CC([NH3+])C1 87652058 573996725 /nfs/dbraw/zinc/99/67/25/573996725.db2.gz ARSDGDYGVBEESY-UHFFFAOYSA-N 1 3 158.245 -0.163 10 0 ABAEHO CN1C[C@H](NC2CC([NH3+])C2)CCC1=O 87652025 573996865 /nfs/dbraw/zinc/99/68/65/573996865.db2.gz XDEQNXZLPHIVBM-QJAFJHJLSA-N 1 3 197.282 -0.314 10 0 ABAEHO C[C@@H](CO)CNC1CC([NH3+])C1 87652055 573996896 /nfs/dbraw/zinc/99/68/96/573996896.db2.gz LLVRURAYIJMLRY-JECWYVHBSA-N 1 3 158.245 -0.306 10 0 ABAEHO C[C@@H](CO)C[NH2+]C1CC(N)C1 87652055 573996900 /nfs/dbraw/zinc/99/69/00/573996900.db2.gz LLVRURAYIJMLRY-JECWYVHBSA-N 1 3 158.245 -0.306 10 0 ABAEHO CCCOC(CN)C[NH3+] 238235440 573997012 /nfs/dbraw/zinc/99/70/12/573997012.db2.gz MQACCWNZTCWMQO-UHFFFAOYSA-N 1 3 132.207 -0.301 10 0 ABAEHO NC(=O)[C@H]1CCCN(C2CC([NH3+])C2)C1 87653140 573998595 /nfs/dbraw/zinc/99/85/95/573998595.db2.gz PHAJOCHLLOTVDP-UEJVZZJDSA-N 1 3 197.282 -0.327 10 0 ABAEHO CCN(CCO)C1CC([NH3+])C1 87653287 573998609 /nfs/dbraw/zinc/99/86/09/573998609.db2.gz APKWGKDGZXMVSD-UHFFFAOYSA-N 1 3 158.245 -0.210 10 0 ABAEHO CC1(C)[C@@H](C[NH3+])[C@H]1N 238236258 573998731 /nfs/dbraw/zinc/99/87/31/573998731.db2.gz XOJBSZKUPOZHOL-CRCLSJGQSA-N 1 3 114.192 -0.072 10 0 ABAEHO C[NH+](C)CCCCN1CC[C@H](N)C1=O 45706971 573999701 /nfs/dbraw/zinc/99/97/01/573999701.db2.gz SRWQAUNNZUSBGR-VIFPVBQESA-N 1 3 199.298 -0.112 10 0 ABAEHO Nc1ccncc1C1(O)CC([NH3+])C1 87653003 574000013 /nfs/dbraw/zinc/00/00/13/574000013.db2.gz BYCGTOCFLDEWGT-UHFFFAOYSA-N 1 3 179.223 -0.028 10 0 ABAEHO [NH3+]C1CC(N2CCC[C@@H]2CO)C1 87653298 573999748 /nfs/dbraw/zinc/99/97/48/573999748.db2.gz CVUZEJAKFYZYNA-QJAFJHJLSA-N 1 3 170.256 -0.067 10 0 ABAEHO N[C@@H](C[NH3+])CNCCc1ccncc1 259266214 574000269 /nfs/dbraw/zinc/00/02/69/574000269.db2.gz ZMPODHYEWHFGIT-JTQLQIEISA-N 1 3 194.282 -0.500 10 0 ABAEHO NC[C@H](N)C[NH2+]CCc1ccncc1 259266214 574000273 /nfs/dbraw/zinc/00/02/73/574000273.db2.gz ZMPODHYEWHFGIT-JTQLQIEISA-N 1 3 194.282 -0.500 10 0 ABAEHO CCCCNC1=[NH+]CN=C(N)N1 238237502 574003329 /nfs/dbraw/zinc/00/33/29/574003329.db2.gz CGXBKULEPVOHTK-UHFFFAOYSA-N 1 3 169.232 -0.393 10 0 ABAEHO CN1CC[C@@H](NC(=O)C2(C[NH3+])CC2)C1 87670789 574008874 /nfs/dbraw/zinc/00/88/74/574008874.db2.gz UDGVOEOBYGKQFZ-MRVPVSSYSA-N 1 3 197.282 -0.454 10 0 ABAEHO O[C@@H]1C[NH2+]C2(CCNCC2)C1 259272785 574008882 /nfs/dbraw/zinc/00/88/82/574008882.db2.gz LXSSEAYFHWFXEQ-ZETCQYMHSA-N 1 3 156.229 -0.537 10 0 ABAEHO C[C@@H]([NH2+][C@H]1C[C@@H](CO)C1)C1CNC1 686251972 574011519 /nfs/dbraw/zinc/01/15/19/574011519.db2.gz NJXDHQWLOQTGPR-MRTMQBJTSA-N 1 3 184.283 -0.045 10 0 ABAEHO CN(C1C[NH2+]C1)[C@@H]1CN2CCC1CC2 85257378 574023009 /nfs/dbraw/zinc/02/30/09/574023009.db2.gz FOWRQGIHAXKASM-LLVKDONJSA-N 1 3 195.310 -0.016 10 0 ABAEHO CN1CC[C@@H](N(C)C2C[NH2+]C2)C1 85257160 574023030 /nfs/dbraw/zinc/02/30/30/574023030.db2.gz ZPPPICIBERORJE-MRVPVSSYSA-N 1 3 169.272 -0.406 10 0 ABAEHO C[C@@H](CN1C[C@@H]2C[NH2+]C[C@@H]2C1)C(N)=O 85283162 574027531 /nfs/dbraw/zinc/02/75/31/574027531.db2.gz BLDFOFCKGBDFIT-XHNCKOQMSA-N 1 3 197.282 -0.741 10 0 ABAEHO CC(C)[C@H](C[NH+](C)C)NC(=O)CN 49220464 574026429 /nfs/dbraw/zinc/02/64/29/574026429.db2.gz OLLXHFDAMFSXKJ-QMMMGPOBSA-N 1 3 187.287 -0.353 10 0 ABAEHO N[C@H](C1CCC1)N1CC[NH2+]CC1 259279599 574026456 /nfs/dbraw/zinc/02/64/56/574026456.db2.gz HITCVNIRJIKBJM-VIFPVBQESA-N 1 3 169.272 -0.024 10 0 ABAEHO CC[C@@H]1[C@H]2C[NH2+]C[C@@H]2CN1CCO 85287180 574026555 /nfs/dbraw/zinc/02/65/55/574026555.db2.gz YSXYKGIAQOHYCB-KXUCPTDWSA-N 1 3 184.283 -0.092 10 0 ABAEHO N[C@@H](C1CCC1)N1CC[NH2+]CC1 259279597 574026623 /nfs/dbraw/zinc/02/66/23/574026623.db2.gz HITCVNIRJIKBJM-SECBINFHSA-N 1 3 169.272 -0.024 10 0 ABAEHO C[C@@H]1[C@@H]2C[NH2+]C[C@@H]2CN1CCO 85285257 574026665 /nfs/dbraw/zinc/02/66/65/574026665.db2.gz LKOLWZWGXIZYEN-HLTSFMKQSA-N 1 3 170.256 -0.482 10 0 ABAEHO C[N@@H+]1CCc2nc(N)[nH]c2C1 85279214 574027562 /nfs/dbraw/zinc/02/75/62/574027562.db2.gz MZAFWLFNWKDQBU-UHFFFAOYSA-N 1 3 152.201 -0.020 10 0 ABAEHO C[N@H+]1CCc2nc(N)[nH]c2C1 85279214 574027563 /nfs/dbraw/zinc/02/75/63/574027563.db2.gz MZAFWLFNWKDQBU-UHFFFAOYSA-N 1 3 152.201 -0.020 10 0 ABAEHO C[C@@H]1[C@@H]2C[NH2+]C[C@@H]2CN1CCCO 85285838 574026884 /nfs/dbraw/zinc/02/68/84/574026884.db2.gz JYHYDNACRCCUBQ-BBBLOLIVSA-N 1 3 184.283 -0.092 10 0 ABAEHO C[C@@H]1[C@H]2C[NH2+]C[C@@H]2CN1CCCO 85285842 574026916 /nfs/dbraw/zinc/02/69/16/574026916.db2.gz JYHYDNACRCCUBQ-OPRDCNLKSA-N 1 3 184.283 -0.092 10 0 ABAEHO CC(C)[C@@H](C[NH+](C)C)NC(=O)CN 49220460 574027054 /nfs/dbraw/zinc/02/70/54/574027054.db2.gz OLLXHFDAMFSXKJ-MRVPVSSYSA-N 1 3 187.287 -0.353 10 0 ABAEHO CN(C)CCN1C[C@H]2C[NH2+]C[C@@H]2C1 85283459 574027176 /nfs/dbraw/zinc/02/71/76/574027176.db2.gz AKJXLQIJHAWTGF-NXEZZACHSA-N 1 3 183.299 -0.301 10 0 ABAEHO CCO[C@@H]1C[C@H](N)[C@@H]1[NH3+] 85280717 574027196 /nfs/dbraw/zinc/02/71/96/574027196.db2.gz HQROVLGBZOABOO-JKUQZMGJSA-N 1 3 130.191 -0.550 10 0 ABAEHO CC1(C)[C@H]2C[NH2+]C[C@@H]2CN1CCO 85288903 574028847 /nfs/dbraw/zinc/02/88/47/574028847.db2.gz JWDNYLHRGMYNNX-BDAKNGLRSA-N 1 3 184.283 -0.092 10 0 ABAEHO CC1(C)[C@@H]2C[NH2+]C[C@H]2CN1CCO 85288910 574030167 /nfs/dbraw/zinc/03/01/67/574030167.db2.gz JWDNYLHRGMYNNX-DTWKUNHWSA-N 1 3 184.283 -0.092 10 0 ABAEHO CC1(C)[C@@H]2C[NH2+]C[C@@H]2CN1CCO 85288900 574030439 /nfs/dbraw/zinc/03/04/39/574030439.db2.gz JWDNYLHRGMYNNX-RKDXNWHRSA-N 1 3 184.283 -0.092 10 0 ABAEHO CNCC(=O)NCC12CCC(CC1)[NH2+]2 393609284 574035803 /nfs/dbraw/zinc/03/58/03/574035803.db2.gz CRFSTMQHCYCHKB-UHFFFAOYSA-N 1 3 197.282 -0.393 10 0 ABAEHO C[NH2+][C@@H](C)C[C@H]1CNCCO1 259296448 574040560 /nfs/dbraw/zinc/04/05/60/574040560.db2.gz IXKXYHCBKZVSFG-YUMQZZPRSA-N 1 3 158.245 -0.027 10 0 ABAEHO C[NH2+][C@H](C)C[C@H]1CNCCO1 259296444 574042513 /nfs/dbraw/zinc/04/25/13/574042513.db2.gz IXKXYHCBKZVSFG-SFYZADRCSA-N 1 3 158.245 -0.027 10 0 ABAEHO C[NH2+][C@H](C)C[C@@H]1CNCCO1 259296436 574042712 /nfs/dbraw/zinc/04/27/12/574042712.db2.gz IXKXYHCBKZVSFG-HTQZYQBOSA-N 1 3 158.245 -0.027 10 0 ABAEHO CN1CCC[C@H](C(=O)[C@@H](O)C[NH3+])C1 259300565 574046773 /nfs/dbraw/zinc/04/67/73/574046773.db2.gz SLVNZKYTLKJXKU-YUMQZZPRSA-N 1 3 186.255 -0.783 10 0 ABAEHO CN1CCC[C@@H](C(=O)[C@H](O)C[NH3+])C1 259300555 574046957 /nfs/dbraw/zinc/04/69/57/574046957.db2.gz SLVNZKYTLKJXKU-HTQZYQBOSA-N 1 3 186.255 -0.783 10 0 ABAEHO CNC(=O)CN1CCC(C[NH3+])CC1 19843245 486712787 /nfs/dbraw/zinc/71/27/87/486712787.db2.gz DBMCVPLBCVYLFH-UHFFFAOYSA-N 1 3 185.271 -0.597 10 0 ABAEHO C[NH2+][C@H](C)C(=O)NCCN(C)C 54071476 486753405 /nfs/dbraw/zinc/75/34/05/486753405.db2.gz BBCRRFJNBWIYAR-SSDOTTSWSA-N 1 3 173.260 -0.728 10 0 ABAEHO C[NH2+][C@H](C)C(=O)NCCN1CCCC1 54072177 486753453 /nfs/dbraw/zinc/75/34/53/486753453.db2.gz QKOZTRDOWPTNCC-SECBINFHSA-N 1 3 199.298 -0.194 10 0 ABAEHO CN[C@H](C)C(=O)NCCC[NH+](C)C 54071686 486753553 /nfs/dbraw/zinc/75/35/53/486753553.db2.gz GLHKEZOEBNUBAS-MRVPVSSYSA-N 1 3 187.287 -0.338 10 0 ABAEHO C[NH2+][C@H](C)C(=O)NC[C@H](C)N(C)C 54075681 486753939 /nfs/dbraw/zinc/75/39/39/486753939.db2.gz PFFDPVOWSUJQSA-JGVFFNPUSA-N 1 3 187.287 -0.339 10 0 ABAEHO CN[C@H](C)C(=O)NCCC[NH3+] 54076280 486754459 /nfs/dbraw/zinc/75/44/59/486754459.db2.gz VWTAWHGNWWRFBE-ZCFIWIBFSA-N 1 3 159.233 -0.941 10 0 ABAEHO C[NH2+][C@H](C)C(=O)NC[C@@H](C)N(C)C 54075682 486754524 /nfs/dbraw/zinc/75/45/24/486754524.db2.gz PFFDPVOWSUJQSA-HTQZYQBOSA-N 1 3 187.287 -0.339 10 0 ABAEHO CN[C@@H](C)C(=O)NCCC[NH3+] 54076279 486754702 /nfs/dbraw/zinc/75/47/02/486754702.db2.gz VWTAWHGNWWRFBE-LURJTMIESA-N 1 3 159.233 -0.941 10 0 ABAEHO C[NH2+][C@H](C)C(=O)NCCN(C)C1CC1 62010212 486764317 /nfs/dbraw/zinc/76/43/17/486764317.db2.gz FWGLDGSSFLKYOU-MRVPVSSYSA-N 1 3 199.298 -0.195 10 0 ABAEHO C[NH2+][C@H](C)C(=O)N1CC[C@@H](N(C)C)C1 62972450 486768315 /nfs/dbraw/zinc/76/83/15/486768315.db2.gz WSSWWBBIMFPZLZ-RKDXNWHRSA-N 1 3 199.298 -0.243 10 0 ABAEHO C[NH2+][C@H](C)C(=O)N1CC[C@H](N(C)C)C1 62972448 486768778 /nfs/dbraw/zinc/76/87/78/486768778.db2.gz WSSWWBBIMFPZLZ-BDAKNGLRSA-N 1 3 199.298 -0.243 10 0 ABAEHO C[NH2+][C@@H](C)C(=O)N1CC[C@H](N(C)C)C1 62972447 486768868 /nfs/dbraw/zinc/76/88/68/486768868.db2.gz WSSWWBBIMFPZLZ-IUCAKERBSA-N 1 3 199.298 -0.243 10 0 ABAEHO C[NH2+][C@@H](C)C(=O)N1CC[C@@H](N(C)C)C1 62972449 486768892 /nfs/dbraw/zinc/76/88/92/486768892.db2.gz WSSWWBBIMFPZLZ-DTWKUNHWSA-N 1 3 199.298 -0.243 10 0 ABAEHO CN(CCC(N)=O)C[C@H]1CC[N@H+](C)C1 70823046 486792995 /nfs/dbraw/zinc/79/29/95/486792995.db2.gz HPLNDCPSOJXZSW-VIFPVBQESA-N 1 3 199.298 -0.255 10 0 ABAEHO CN(CCC(N)=O)C[C@H]1CC[N@@H+](C)C1 70823046 486793000 /nfs/dbraw/zinc/79/30/00/486793000.db2.gz HPLNDCPSOJXZSW-VIFPVBQESA-N 1 3 199.298 -0.255 10 0 ABAEHO CN(CCC(N)=O)C[C@@H]1CC[N@H+](C)C1 70823048 486793736 /nfs/dbraw/zinc/79/37/36/486793736.db2.gz HPLNDCPSOJXZSW-SECBINFHSA-N 1 3 199.298 -0.255 10 0 ABAEHO CN(CCC(N)=O)C[C@@H]1CC[N@@H+](C)C1 70823048 486793739 /nfs/dbraw/zinc/79/37/39/486793739.db2.gz HPLNDCPSOJXZSW-SECBINFHSA-N 1 3 199.298 -0.255 10 0 ABAEHO CCN(CC)CC(=O)N[C@@H]1CC[NH2+]C1 77296719 486801730 /nfs/dbraw/zinc/80/17/30/486801730.db2.gz TWYUISYMRLTXKI-SECBINFHSA-N 1 3 199.298 -0.194 10 0 ABAEHO CCN(CC)CC(=O)N[C@H]1CC[NH2+]C1 77296720 486801772 /nfs/dbraw/zinc/80/17/72/486801772.db2.gz TWYUISYMRLTXKI-VIFPVBQESA-N 1 3 199.298 -0.194 10 0 ABAEHO CN1CCC(C(=O)NCCC[NH3+])CC1 82241519 486807966 /nfs/dbraw/zinc/80/79/66/486807966.db2.gz JMTVFGFUKWZVTR-UHFFFAOYSA-N 1 3 199.298 -0.207 10 0 ABAEHO C[C@@H]1C[NH2+]C[C@H]1C(=O)NCCN(C)C 82558702 486815093 /nfs/dbraw/zinc/81/50/93/486815093.db2.gz WXOZZZQWXKSGMB-RKDXNWHRSA-N 1 3 199.298 -0.480 10 0 ABAEHO CCC[C@@H](N)C(=O)NCCC[NH2+]C 83341315 486832949 /nfs/dbraw/zinc/83/29/49/486832949.db2.gz XWTCQJQOWNINKC-MRVPVSSYSA-N 1 3 187.287 -0.161 10 0 ABAEHO CN(C)CCNC(=O)C[C@H]1CC[NH2+]C1 84381380 486860309 /nfs/dbraw/zinc/86/03/09/486860309.db2.gz OCTPTRFHYGLMNK-SECBINFHSA-N 1 3 199.298 -0.336 10 0 ABAEHO CN(C)CCNC(=O)[C@H]1CC[C@H]([NH3+])C1 85008948 486863166 /nfs/dbraw/zinc/86/31/66/486863166.db2.gz UZTYFGPQNRSHML-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN(C)CCNC(=O)[C@@H]1CC[C@H]([NH3+])C1 85008945 486863257 /nfs/dbraw/zinc/86/32/57/486863257.db2.gz UZTYFGPQNRSHML-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN(C)CCNC(=O)[C@H]1CC[C@@H]([NH3+])C1 85008951 486863456 /nfs/dbraw/zinc/86/34/56/486863456.db2.gz UZTYFGPQNRSHML-DTWKUNHWSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN(C)CCNC(=O)[C@@H]1CC[C@@H]([NH3+])C1 85008950 486863519 /nfs/dbraw/zinc/86/35/19/486863519.db2.gz UZTYFGPQNRSHML-RKDXNWHRSA-N 1 3 199.298 -0.208 10 0 ABAEHO CN[C@H](C)C(=O)N(C)CCC[NH2+]C 87471764 486896472 /nfs/dbraw/zinc/89/64/72/486896472.db2.gz DXWMQNZKDVRQQV-MRVPVSSYSA-N 1 3 187.287 -0.338 10 0 ABAEHO C[NH2+]CCCN(C)C(=O)CN 87471673 486896777 /nfs/dbraw/zinc/89/67/77/486896777.db2.gz FLYLYBNJWOYQMM-UHFFFAOYSA-N 1 3 159.233 -0.987 10 0 ABAEHO NC1(C(=O)NCCC[NH3+])CCC1 88050775 486908896 /nfs/dbraw/zinc/90/88/96/486908896.db2.gz PRAWJSGCLPEJHR-UHFFFAOYSA-N 1 3 171.244 -0.667 10 0 ABAEHO C1CC(COC2CNC2)CC[NH2+]1 146913722 486952805 /nfs/dbraw/zinc/95/28/05/486952805.db2.gz JCKXOEQGNFDGPO-UHFFFAOYSA-N 1 3 170.256 -0.026 10 0 ABAEHO C[C@@H]1CCN[C@H](C(=O)NCCC[NH3+])C1 167421052 486999138 /nfs/dbraw/zinc/99/91/38/486999138.db2.gz OHUWGZICLGTLLE-BDAKNGLRSA-N 1 3 199.298 -0.161 10 0 ABAEHO C[C@H]1CCN[C@H](C(=O)NCCC[NH3+])C1 167421158 486999359 /nfs/dbraw/zinc/99/93/59/486999359.db2.gz OHUWGZICLGTLLE-IUCAKERBSA-N 1 3 199.298 -0.161 10 0 ABAEHO C[C@@H]1CCN[C@@H](C(=O)NCCC[NH3+])C1 167421252 486999507 /nfs/dbraw/zinc/99/95/07/486999507.db2.gz OHUWGZICLGTLLE-RKDXNWHRSA-N 1 3 199.298 -0.161 10 0 ABAEHO C[C@H]1CCN[C@@H](C(=O)NCCC[NH3+])C1 167421352 486999520 /nfs/dbraw/zinc/99/95/20/486999520.db2.gz OHUWGZICLGTLLE-DTWKUNHWSA-N 1 3 199.298 -0.161 10 0 ABAEHO CCN(CC)CC(=O)NC[C@@H](C)[NH3+] 194888786 487009718 /nfs/dbraw/zinc/00/97/18/487009718.db2.gz HHQIZXGNYZFQBH-MRVPVSSYSA-N 1 3 187.287 -0.208 10 0 ABAEHO CCN(CC)CC(=O)NC[C@H](C)[NH3+] 194888801 487009754 /nfs/dbraw/zinc/00/97/54/487009754.db2.gz HHQIZXGNYZFQBH-QMMMGPOBSA-N 1 3 187.287 -0.208 10 0 ABAEHO C[NH2+][C@H](C)C(=O)NC[C@H]1CCCN1C 226077978 487045249 /nfs/dbraw/zinc/04/52/49/487045249.db2.gz INZJDLHOHQRSEE-RKDXNWHRSA-N 1 3 199.298 -0.195 10 0 ABAEHO C[NH2+]CCC(=O)NC[C@@H]1CCCN1C 226082774 487045549 /nfs/dbraw/zinc/04/55/49/487045549.db2.gz CETQNFIEIWTLAE-VIFPVBQESA-N 1 3 199.298 -0.194 10 0 ABAEHO C[C@H](C[NH3+])C(=O)NC[C@@H]1CCCN1C 226021427 487045639 /nfs/dbraw/zinc/04/56/39/487045639.db2.gz NVGGXZODHMPDJM-BDAKNGLRSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[C@@H](C[NH3+])C(=O)NC[C@@H]1CCCN1C 226021422 487045731 /nfs/dbraw/zinc/04/57/31/487045731.db2.gz NVGGXZODHMPDJM-IUCAKERBSA-N 1 3 199.298 -0.208 10 0 ABAEHO C[NH2+][C@H](C)C(=O)NC[C@@H]1CCCN1C 226077958 487045749 /nfs/dbraw/zinc/04/57/49/487045749.db2.gz INZJDLHOHQRSEE-BDAKNGLRSA-N 1 3 199.298 -0.195 10 0 ABAEHO C[NH2+][C@@H](C)C(=O)NC[C@@H]1CCCN1C 226077951 487046005 /nfs/dbraw/zinc/04/60/05/487046005.db2.gz INZJDLHOHQRSEE-IUCAKERBSA-N 1 3 199.298 -0.195 10 0 ABAEHO C[C@@H]([NH3+])CC(=O)NC[C@@H]1CCCN1C 226394776 487051559 /nfs/dbraw/zinc/05/15/59/487051559.db2.gz NXWXZFLVZQTVDT-BDAKNGLRSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@H]([NH3+])CC(=O)NC[C@@H]1CCCN1C 226394782 487052031 /nfs/dbraw/zinc/05/20/31/487052031.db2.gz NXWXZFLVZQTVDT-IUCAKERBSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@@]1(C(N)=O)CC[N@H+](CCCN)C1 235399086 487102981 /nfs/dbraw/zinc/10/29/81/487102981.db2.gz VSMIMXFBCCJEIC-SECBINFHSA-N 1 3 185.271 -0.468 10 0 ABAEHO C[C@@]1(C(N)=O)CC[N@@H+](CCCN)C1 235399086 487102984 /nfs/dbraw/zinc/10/29/84/487102984.db2.gz VSMIMXFBCCJEIC-SECBINFHSA-N 1 3 185.271 -0.468 10 0 ABAEHO C[C@]1(C(N)=O)CC[N@H+](CCCN)C1 235747291 487107231 /nfs/dbraw/zinc/10/72/31/487107231.db2.gz VSMIMXFBCCJEIC-VIFPVBQESA-N 1 3 185.271 -0.468 10 0 ABAEHO C[C@]1(C(N)=O)CC[N@@H+](CCCN)C1 235747291 487107234 /nfs/dbraw/zinc/10/72/34/487107234.db2.gz VSMIMXFBCCJEIC-VIFPVBQESA-N 1 3 185.271 -0.468 10 0 ABAEHO O=C(NCC1C[NH2+]C1)[C@H]1CCCCN1 306330363 487153851 /nfs/dbraw/zinc/15/38/51/487153851.db2.gz BLBXHDHEHDSKPP-SECBINFHSA-N 1 3 197.282 -0.536 10 0 ABAEHO O=C(NCC1C[NH2+]C1)[C@@H]1CCCCN1 306330364 487153980 /nfs/dbraw/zinc/15/39/80/487153980.db2.gz BLBXHDHEHDSKPP-VIFPVBQESA-N 1 3 197.282 -0.536 10 0 ABAEHO NCC(=O)N[C@@H]1CCC[C@H]1C[NH3+] 306504712 487159044 /nfs/dbraw/zinc/15/90/44/487159044.db2.gz RHWLVONYSVIZHE-NKWVEPMBSA-N 1 3 171.244 -0.811 10 0 ABAEHO NCC(=O)N[C@H]1CCC[C@H]1C[NH3+] 306504710 487159141 /nfs/dbraw/zinc/15/91/41/487159141.db2.gz RHWLVONYSVIZHE-BQBZGAKWSA-N 1 3 171.244 -0.811 10 0 ABAEHO NCC(=O)N[C@H]1CCC[C@@H]1C[NH3+] 306504714 487159148 /nfs/dbraw/zinc/15/91/48/487159148.db2.gz RHWLVONYSVIZHE-RQJHMYQMSA-N 1 3 171.244 -0.811 10 0 ABAEHO NCC(=O)N[C@@H]1CCC[C@@H]1C[NH3+] 306504713 487159194 /nfs/dbraw/zinc/15/91/94/487159194.db2.gz RHWLVONYSVIZHE-RNFRBKRXSA-N 1 3 171.244 -0.811 10 0 ABAEHO C[C@@H](N)C(=O)N(C)[C@@H]1CCC[NH2+]CC1 306676571 487164512 /nfs/dbraw/zinc/16/45/12/487164512.db2.gz WMHDRJBABFHJSM-RKDXNWHRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CC[C@H](N)C(=O)N1CC[C@H]([NH3+])[C@H]1C 306685306 487165337 /nfs/dbraw/zinc/16/53/37/487165337.db2.gz CFKLTTNEWJGRIT-CSMHCCOUSA-N 1 3 185.271 -0.328 10 0 ABAEHO C[C@@H](N)C(=O)N(C)[C@H]1CCC[NH2+]CC1 306676570 487164547 /nfs/dbraw/zinc/16/45/47/487164547.db2.gz WMHDRJBABFHJSM-BDAKNGLRSA-N 1 3 199.298 -0.066 10 0 ABAEHO CC[C@H](N)C(=O)N1CC[C@@H]([NH3+])[C@@H]1C 306685305 487165206 /nfs/dbraw/zinc/16/52/06/487165206.db2.gz CFKLTTNEWJGRIT-BIIVOSGPSA-N 1 3 185.271 -0.328 10 0 ABAEHO C[C@H](N)C(=O)N1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 306993709 487171168 /nfs/dbraw/zinc/17/11/68/487171168.db2.gz LKUPLMNTXLMMSG-XSPKLOCKSA-N 1 3 197.282 -0.471 10 0 ABAEHO C[C@H](N)C(=O)N1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 306993708 487171193 /nfs/dbraw/zinc/17/11/93/487171193.db2.gz LKUPLMNTXLMMSG-RBXMUDONSA-N 1 3 197.282 -0.471 10 0 ABAEHO C[C@H](N)C(=O)N1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 306993706 487171333 /nfs/dbraw/zinc/17/13/33/487171333.db2.gz LKUPLMNTXLMMSG-JBDRJPRFSA-N 1 3 197.282 -0.471 10 0 ABAEHO C[C@H](N)C(=O)N1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 306993707 487171606 /nfs/dbraw/zinc/17/16/06/487171606.db2.gz LKUPLMNTXLMMSG-MAUMQABQSA-N 1 3 197.282 -0.471 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@@H]1CC[NH2+]C[C@@H]1C 307192663 487176045 /nfs/dbraw/zinc/17/60/45/487176045.db2.gz MEXNORLCQMFQSN-DJLDLDEBSA-N 1 3 199.298 -0.162 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@H]1CC[NH2+]C[C@H]1C 307192664 487176318 /nfs/dbraw/zinc/17/63/18/487176318.db2.gz MEXNORLCQMFQSN-HLTSFMKQSA-N 1 3 199.298 -0.162 10 0 ABAEHO CC[C@@H](N)C(=O)N[C@@H]1CC[NH2+]C[C@H]1C 307192665 487176444 /nfs/dbraw/zinc/17/64/44/487176444.db2.gz MEXNORLCQMFQSN-IWSPIJDZSA-N 1 3 199.298 -0.162 10 0 ABAEHO [NH3+]C1(CC(=O)N2CCCNCC2)CC1 307332257 487179144 /nfs/dbraw/zinc/17/91/44/487179144.db2.gz CGNRDUQRTJYDLA-UHFFFAOYSA-N 1 3 197.282 -0.310 10 0 ABAEHO C[NH2+][C@H](C)CNC(=O)[C@@H](C)N 307726200 487190267 /nfs/dbraw/zinc/19/02/67/487190267.db2.gz CXKQKQCLBITMKT-PHDIDXHHSA-N 1 3 159.233 -0.942 10 0 ABAEHO C[NH2+][C@H](C)CNC(=O)[C@H](C)N 307726204 487190318 /nfs/dbraw/zinc/19/03/18/487190318.db2.gz CXKQKQCLBITMKT-RITPCOANSA-N 1 3 159.233 -0.942 10 0 ABAEHO C[NH2+][C@@H](C)CNC(=O)[C@H](C)N 307726433 487190372 /nfs/dbraw/zinc/19/03/72/487190372.db2.gz CXKQKQCLBITMKT-WDSKDSINSA-N 1 3 159.233 -0.942 10 0 ABAEHO C[NH2+][C@@H](C)CNC(=O)[C@@H](C)N 307726196 487190417 /nfs/dbraw/zinc/19/04/17/487190417.db2.gz CXKQKQCLBITMKT-NTSWFWBYSA-N 1 3 159.233 -0.942 10 0 ABAEHO CCC[C@H](N)C(=O)N[C@H](C)C[NH3+] 379372896 487240602 /nfs/dbraw/zinc/24/06/02/487240602.db2.gz KDPRESUCJKDIKH-RQJHMYQMSA-N 1 3 173.260 -0.423 10 0 ABAEHO CCN(C(=O)CN)[C@@H]1CCC[NH2+]CC1 380033786 487247822 /nfs/dbraw/zinc/24/78/22/487247822.db2.gz REFONHFGNLBFEG-SECBINFHSA-N 1 3 199.298 -0.064 10 0 ABAEHO CCN(C(=O)CN)[C@H]1CCC[NH2+]CC1 380033789 487247855 /nfs/dbraw/zinc/24/78/55/487247855.db2.gz REFONHFGNLBFEG-VIFPVBQESA-N 1 3 199.298 -0.064 10 0 ABAEHO C[NH2+][C@H](C)CNC(=O)C1(N)CCCC1 380158752 487248182 /nfs/dbraw/zinc/24/81/82/487248182.db2.gz AYKJCOANIRTADG-MRVPVSSYSA-N 1 3 199.298 -0.018 10 0 ABAEHO C[NH2+][C@@H](C)CNC(=O)C1(N)CCCC1 380158754 487248483 /nfs/dbraw/zinc/24/84/83/487248483.db2.gz AYKJCOANIRTADG-QMMMGPOBSA-N 1 3 199.298 -0.018 10 0 ABAEHO CCC[C@H](N)C(=O)NC[C@H](C)[NH2+]C 393671900 487268488 /nfs/dbraw/zinc/26/84/88/487268488.db2.gz YEZYWNOHZKUHLS-YUMQZZPRSA-N 1 3 187.287 -0.162 10 0 ABAEHO CCC[C@H](N)C(=O)NC[C@@H](C)[NH2+]C 393671899 487268567 /nfs/dbraw/zinc/26/85/67/487268567.db2.gz YEZYWNOHZKUHLS-SFYZADRCSA-N 1 3 187.287 -0.162 10 0 ABAEHO CN(C)CCNC(=O)CC1([NH3+])CC1 398158408 487283082 /nfs/dbraw/zinc/28/30/82/487283082.db2.gz HEQQKTRWLPAYAI-UHFFFAOYSA-N 1 3 185.271 -0.454 10 0 ABAEHO C[C@@H](CNC(=O)CC1([NH3+])CC1)N(C)C 398208112 487283143 /nfs/dbraw/zinc/28/31/43/487283143.db2.gz ZENQYQXSFZRHPE-QMMMGPOBSA-N 1 3 199.298 -0.066 10 0 ABAEHO C[C@H](CNC(=O)CC1([NH3+])CC1)N(C)C 398208108 487283321 /nfs/dbraw/zinc/28/33/21/487283321.db2.gz ZENQYQXSFZRHPE-MRVPVSSYSA-N 1 3 199.298 -0.066 10 0 ABAEHO [NH3+]CC1CCN([C@H]2CCNC2=O)CC1 606271827 487305460 /nfs/dbraw/zinc/30/54/60/487305460.db2.gz AJQMGLPSKCXBAE-VIFPVBQESA-N 1 3 197.282 -0.454 10 0 ABAEHO [NH3+]CC1CCN([C@@H]2CCNC2=O)CC1 606271826 487305756 /nfs/dbraw/zinc/30/57/56/487305756.db2.gz AJQMGLPSKCXBAE-SECBINFHSA-N 1 3 197.282 -0.454 10 0 ABAEHO