smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C1CC2(CC[NH2+]1)[NH2+]CC1(COC1)CO2 757140905 582462301 /nfs/dbraw/zinc/46/23/01/582462301.db2.gz JYRGKVSEJJEIOL-UHFFFAOYSA-N 2 2 198.266 -0.298 10 0 ABAELP NC(=O)[C@H]1CC[N@@H+]1CC1(C[NH3+])CC1 757143810 582463854 /nfs/dbraw/zinc/46/38/54/582463854.db2.gz HUFDMWKIGHHNDV-SSDOTTSWSA-N 2 2 183.255 -0.715 10 0 ABAELP NC(=O)[C@H]1CC[N@H+]1CC1(C[NH3+])CC1 757143810 582463856 /nfs/dbraw/zinc/46/38/56/582463856.db2.gz HUFDMWKIGHHNDV-SSDOTTSWSA-N 2 2 183.255 -0.715 10 0 ABAELP NC(=O)[C@@H]1CC[N@@H+]1CC1(C[NH3+])CC1 757143814 582463955 /nfs/dbraw/zinc/46/39/55/582463955.db2.gz HUFDMWKIGHHNDV-ZETCQYMHSA-N 2 2 183.255 -0.715 10 0 ABAELP NC(=O)[C@@H]1CC[N@H+]1CC1(C[NH3+])CC1 757143814 582463958 /nfs/dbraw/zinc/46/39/58/582463958.db2.gz HUFDMWKIGHHNDV-ZETCQYMHSA-N 2 2 183.255 -0.715 10 0 ABAELP C[C@H](CC[NH3+])[N@@H+]1CC[C@@H]1C(N)=O 757151249 582466570 /nfs/dbraw/zinc/46/65/70/582466570.db2.gz XJOFZFLWKGGPMO-RNFRBKRXSA-N 2 2 171.244 -0.717 10 0 ABAELP C[C@H](CC[NH3+])[N@H+]1CC[C@@H]1C(N)=O 757151249 582466572 /nfs/dbraw/zinc/46/65/72/582466572.db2.gz XJOFZFLWKGGPMO-RNFRBKRXSA-N 2 2 171.244 -0.717 10 0 ABAELP C[C@@H](CC[NH3+])[N@@H+]1CC[C@@H]1C(N)=O 757151231 582466883 /nfs/dbraw/zinc/46/68/83/582466883.db2.gz XJOFZFLWKGGPMO-NKWVEPMBSA-N 2 2 171.244 -0.717 10 0 ABAELP C[C@@H](CC[NH3+])[N@H+]1CC[C@@H]1C(N)=O 757151231 582466884 /nfs/dbraw/zinc/46/68/84/582466884.db2.gz XJOFZFLWKGGPMO-NKWVEPMBSA-N 2 2 171.244 -0.717 10 0 ABAELP C[C@H](CC[NH3+])[N@@H+]1CC[C@H]1C(N)=O 757151262 582466929 /nfs/dbraw/zinc/46/69/29/582466929.db2.gz XJOFZFLWKGGPMO-RQJHMYQMSA-N 2 2 171.244 -0.717 10 0 ABAELP C[C@H](CC[NH3+])[N@H+]1CC[C@H]1C(N)=O 757151262 582466930 /nfs/dbraw/zinc/46/69/30/582466930.db2.gz XJOFZFLWKGGPMO-RQJHMYQMSA-N 2 2 171.244 -0.717 10 0 ABAELP C[C@@H](CC[NH3+])[N@@H+]1CC[C@H]1C(N)=O 757151216 582466995 /nfs/dbraw/zinc/46/69/95/582466995.db2.gz XJOFZFLWKGGPMO-BQBZGAKWSA-N 2 2 171.244 -0.717 10 0 ABAELP C[C@@H](CC[NH3+])[N@H+]1CC[C@H]1C(N)=O 757151216 582466998 /nfs/dbraw/zinc/46/69/98/582466998.db2.gz XJOFZFLWKGGPMO-BQBZGAKWSA-N 2 2 171.244 -0.717 10 0 ABAELP NC(=O)[C@@H]1CC[N@@H+]1[C@@H]1CCC[NH2+]CC1 757163456 582468080 /nfs/dbraw/zinc/46/80/80/582468080.db2.gz ZWUDMZORIVDQDX-BDAKNGLRSA-N 2 2 197.282 -0.312 10 0 ABAELP NC(=O)[C@@H]1CC[N@H+]1[C@@H]1CCC[NH2+]CC1 757163456 582468081 /nfs/dbraw/zinc/46/80/81/582468081.db2.gz ZWUDMZORIVDQDX-BDAKNGLRSA-N 2 2 197.282 -0.312 10 0 ABAELP NC(=O)[C@H]1CC[N@@H+]1[C@H]1CCC[NH2+]CC1 757163462 582468114 /nfs/dbraw/zinc/46/81/14/582468114.db2.gz ZWUDMZORIVDQDX-DTWKUNHWSA-N 2 2 197.282 -0.312 10 0 ABAELP NC(=O)[C@H]1CC[N@H+]1[C@H]1CCC[NH2+]CC1 757163462 582468116 /nfs/dbraw/zinc/46/81/16/582468116.db2.gz ZWUDMZORIVDQDX-DTWKUNHWSA-N 2 2 197.282 -0.312 10 0 ABAELP NC(=O)[C@H]1CC[N@@H+]1C/C=C/C[NH3+] 757163496 582468172 /nfs/dbraw/zinc/46/81/72/582468172.db2.gz ZYFHNNDCFKTEMU-QOHHWTFISA-N 2 2 169.228 -0.939 10 0 ABAELP NC(=O)[C@H]1CC[N@H+]1C/C=C/C[NH3+] 757163496 582468173 /nfs/dbraw/zinc/46/81/73/582468173.db2.gz ZYFHNNDCFKTEMU-QOHHWTFISA-N 2 2 169.228 -0.939 10 0 ABAELP NC(=O)[C@@H]1CC[N@@H+]1[C@H]1CCC[NH2+]CC1 757163466 582468494 /nfs/dbraw/zinc/46/84/94/582468494.db2.gz ZWUDMZORIVDQDX-IUCAKERBSA-N 2 2 197.282 -0.312 10 0 ABAELP NC(=O)[C@@H]1CC[N@H+]1[C@H]1CCC[NH2+]CC1 757163466 582468495 /nfs/dbraw/zinc/46/84/95/582468495.db2.gz ZWUDMZORIVDQDX-IUCAKERBSA-N 2 2 197.282 -0.312 10 0 ABAELP NC(=O)[C@@H]1CC[N@@H+]1C/C=C/C[NH3+] 757163485 582468533 /nfs/dbraw/zinc/46/85/33/582468533.db2.gz ZYFHNNDCFKTEMU-HIXXPVPXSA-N 2 2 169.228 -0.939 10 0 ABAELP NC(=O)[C@@H]1CC[N@H+]1C/C=C/C[NH3+] 757163485 582468534 /nfs/dbraw/zinc/46/85/34/582468534.db2.gz ZYFHNNDCFKTEMU-HIXXPVPXSA-N 2 2 169.228 -0.939 10 0 ABAELP NC(=O)[C@H]1CC[N@@H+]1[C@@H]1CCC[NH2+]CC1 757163476 582468591 /nfs/dbraw/zinc/46/85/91/582468591.db2.gz ZWUDMZORIVDQDX-RKDXNWHRSA-N 2 2 197.282 -0.312 10 0 ABAELP NC(=O)[C@H]1CC[N@H+]1[C@@H]1CCC[NH2+]CC1 757163476 582468594 /nfs/dbraw/zinc/46/85/94/582468594.db2.gz ZWUDMZORIVDQDX-RKDXNWHRSA-N 2 2 197.282 -0.312 10 0 ABAELP COC(=O)[C@H]1C[NH2+]C[C@@H]1c1c[nH+]c[nH]1 757191145 582471825 /nfs/dbraw/zinc/47/18/25/582471825.db2.gz RWVZMMOYVGPXMT-BQBZGAKWSA-N 2 2 195.222 -0.114 10 0 ABAELP CC(C)[NH2+][C@H](Cn1cc[nH+]c1)C(N)=O 45432081 582485918 /nfs/dbraw/zinc/48/59/18/582485918.db2.gz ZGXBSYZTUWPEOX-MRVPVSSYSA-N 2 2 196.254 -0.265 10 0 ABAELP C[C@@]([NH3+])(Cn1cc[nH+]c1)C(N)=O 45432090 582486023 /nfs/dbraw/zinc/48/60/23/582486023.db2.gz XWQXIJXSOOQXOM-SSDOTTSWSA-N 2 2 168.200 -0.914 10 0 ABAELP C[C@]([NH3+])(CCn1cc[nH+]c1)C(N)=O 45432312 582486088 /nfs/dbraw/zinc/48/60/88/582486088.db2.gz IQEJYZCFAIOJSJ-QMMMGPOBSA-N 2 2 182.227 -0.524 10 0 ABAELP C[C@]([NH3+])(CCCn1cc[nH+]c1)C(N)=O 45431742 582486124 /nfs/dbraw/zinc/48/61/24/582486124.db2.gz QNUTXADBTOBLBM-VIFPVBQESA-N 2 2 196.254 -0.134 10 0 ABAELP CCC[NH2+][C@@H](Cn1cc[nH+]c1)C(N)=O 45432060 582486178 /nfs/dbraw/zinc/48/61/78/582486178.db2.gz AKEFLKAPDLRZQP-QMMMGPOBSA-N 2 2 196.254 -0.263 10 0 ABAELP CCc1[nH+]ccn1C[C@H]([NH3+])C(=O)OC 45460453 582486270 /nfs/dbraw/zinc/48/62/70/582486270.db2.gz WKCIZDJZURLHKK-ZETCQYMHSA-N 2 2 197.238 -0.054 10 0 ABAELP CC(C)[NH2+][C@@H](Cn1cc[nH+]c1)C(N)=O 45432078 582486319 /nfs/dbraw/zinc/48/63/19/582486319.db2.gz ZGXBSYZTUWPEOX-QMMMGPOBSA-N 2 2 196.254 -0.265 10 0 ABAELP C[C@@]([NH3+])(CCCn1cc[nH+]c1)C(N)=O 45431739 582486328 /nfs/dbraw/zinc/48/63/28/582486328.db2.gz QNUTXADBTOBLBM-SECBINFHSA-N 2 2 196.254 -0.134 10 0 ABAELP C[C@]([NH3+])(Cn1cc[nH+]c1)C(N)=O 45432093 582486374 /nfs/dbraw/zinc/48/63/74/582486374.db2.gz XWQXIJXSOOQXOM-ZETCQYMHSA-N 2 2 168.200 -0.914 10 0 ABAELP C[C@@]([NH3+])(CCn1cc[nH+]c1)C(N)=O 45432309 582486431 /nfs/dbraw/zinc/48/64/31/582486431.db2.gz IQEJYZCFAIOJSJ-MRVPVSSYSA-N 2 2 182.227 -0.524 10 0 ABAELP C[C@H](O)C[NH2+][C@@H]1C[N@H+](C)C[C@@H]1C 307581390 582488226 /nfs/dbraw/zinc/48/82/26/582488226.db2.gz RATKUQDHKWMDMV-XHNCKOQMSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H](O)C[NH2+][C@@H]1C[N@@H+](C)C[C@@H]1C 307581390 582488228 /nfs/dbraw/zinc/48/82/28/582488228.db2.gz RATKUQDHKWMDMV-XHNCKOQMSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H](O)C[NH2+][C@@H]1C[N@H+](C)C[C@H]1C 307581388 582488354 /nfs/dbraw/zinc/48/83/54/582488354.db2.gz RATKUQDHKWMDMV-HRDYMLBCSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H](O)C[NH2+][C@@H]1C[N@@H+](C)C[C@H]1C 307581388 582488355 /nfs/dbraw/zinc/48/83/55/582488355.db2.gz RATKUQDHKWMDMV-HRDYMLBCSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H](O)C[NH2+][C@H]1C[N@H+](C)C[C@H]1C 307581389 582488358 /nfs/dbraw/zinc/48/83/58/582488358.db2.gz RATKUQDHKWMDMV-VGMNWLOBSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H](O)C[NH2+][C@H]1C[N@@H+](C)C[C@H]1C 307581389 582488359 /nfs/dbraw/zinc/48/83/59/582488359.db2.gz RATKUQDHKWMDMV-VGMNWLOBSA-N 2 2 172.272 -0.093 10 0 ABAELP NC(=O)[C@H]1C[C@H]([NH2+]Cc2c[nH+]c[nH]2)C1 895393140 582528228 /nfs/dbraw/zinc/52/82/28/582528228.db2.gz GRXQHEDKANEEFE-LJGSYFOKSA-N 2 2 194.238 -0.237 10 0 ABAELP C[C@H](CC(N)=O)[NH2+][C@@H]1CC[N@H+](C)[C@@H]1C 903304165 582622591 /nfs/dbraw/zinc/62/25/91/582622591.db2.gz ZLKGFGIWNVSPLO-IWSPIJDZSA-N 2 2 199.298 -0.068 10 0 ABAELP C[C@H](CC(N)=O)[NH2+][C@@H]1CC[N@@H+](C)[C@@H]1C 903304165 582622594 /nfs/dbraw/zinc/62/25/94/582622594.db2.gz ZLKGFGIWNVSPLO-IWSPIJDZSA-N 2 2 199.298 -0.068 10 0 ABAELP C[C@H]1[C@H]([NH2+][C@H](C)CC(N)=O)CC[N@@H+]1C 903304164 582623060 /nfs/dbraw/zinc/62/30/60/582623060.db2.gz ZLKGFGIWNVSPLO-HRDYMLBCSA-N 2 2 199.298 -0.068 10 0 ABAELP C[C@H]1[C@H]([NH2+][C@H](C)CC(N)=O)CC[N@H+]1C 903304164 582623061 /nfs/dbraw/zinc/62/30/61/582623061.db2.gz ZLKGFGIWNVSPLO-HRDYMLBCSA-N 2 2 199.298 -0.068 10 0 ABAELP C[C@H]1[C@@H]([NH2+][C@H](C)CC(N)=O)CC[N@@H+]1C 903304166 582623064 /nfs/dbraw/zinc/62/30/64/582623064.db2.gz ZLKGFGIWNVSPLO-VGMNWLOBSA-N 2 2 199.298 -0.068 10 0 ABAELP C[C@H]1[C@@H]([NH2+][C@H](C)CC(N)=O)CC[N@H+]1C 903304166 582623065 /nfs/dbraw/zinc/62/30/65/582623065.db2.gz ZLKGFGIWNVSPLO-VGMNWLOBSA-N 2 2 199.298 -0.068 10 0 ABAELP C[C@H](CC(N)=O)[NH2+][C@H]1CC[N@H+](C)[C@@H]1C 903304163 582623067 /nfs/dbraw/zinc/62/30/67/582623067.db2.gz ZLKGFGIWNVSPLO-HLTSFMKQSA-N 2 2 199.298 -0.068 10 0 ABAELP C[C@H](CC(N)=O)[NH2+][C@H]1CC[N@@H+](C)[C@@H]1C 903304163 582623068 /nfs/dbraw/zinc/62/30/68/582623068.db2.gz ZLKGFGIWNVSPLO-HLTSFMKQSA-N 2 2 199.298 -0.068 10 0 ABAELP C[C@@H]1C[NH2+]C[C@H]1C[N@@H+]1CC[C@@H]([NH3+])C1 903421594 582623395 /nfs/dbraw/zinc/62/33/95/582623395.db2.gz PEAFBTLLAQAUNY-KXUCPTDWSA-N 3 2 183.299 -0.125 10 0 ABAELP C[C@@H]1C[NH2+]C[C@H]1C[N@H+]1CC[C@@H]([NH3+])C1 903421594 582623397 /nfs/dbraw/zinc/62/33/97/582623397.db2.gz PEAFBTLLAQAUNY-KXUCPTDWSA-N 3 2 183.299 -0.125 10 0 ABAELP C[C@@H]1C[NH2+]C[C@H]1C[N@@H+]1CC[C@H]([NH3+])C1 903423076 582624757 /nfs/dbraw/zinc/62/47/57/582624757.db2.gz PEAFBTLLAQAUNY-UTLUCORTSA-N 3 2 183.299 -0.125 10 0 ABAELP C[C@@H]1C[NH2+]C[C@H]1C[N@H+]1CC[C@H]([NH3+])C1 903423076 582624759 /nfs/dbraw/zinc/62/47/59/582624759.db2.gz PEAFBTLLAQAUNY-UTLUCORTSA-N 3 2 183.299 -0.125 10 0 ABAELP C1=CCN(C[C@@H]2C[NH2+]CCO2)[NH2+]C1 903490780 582625139 /nfs/dbraw/zinc/62/51/39/582625139.db2.gz HUSHUULMKAXHLO-VIFPVBQESA-N 2 2 183.255 -0.649 10 0 ABAELP [NH3+]CCCN1CC=CC[NH2+]1 903489306 582625212 /nfs/dbraw/zinc/62/52/12/582625212.db2.gz LOKPTMFGWJRXBA-UHFFFAOYSA-N 2 2 141.218 -0.288 10 0 ABAELP C[C@H]([NH2+][C@H]1CC[NH2+]C12CCC2)C(N)=O 903470300 582625372 /nfs/dbraw/zinc/62/53/72/582625372.db2.gz JZCMYWOYIHEOPT-YUMQZZPRSA-N 2 2 197.282 -0.266 10 0 ABAELP NC(=O)C[NH2+][C@@H]1CC[NH2+]C12CCCC2 903483188 582625436 /nfs/dbraw/zinc/62/54/36/582625436.db2.gz FVAGLQNEEWTULJ-MRVPVSSYSA-N 2 2 197.282 -0.264 10 0 ABAELP CNC(=O)C[NH2+][C@@H]1CC[NH2+]C12CCC2 903470927 582625479 /nfs/dbraw/zinc/62/54/79/582625479.db2.gz PUSFEAHDELGODW-MRVPVSSYSA-N 2 2 197.282 -0.393 10 0 ABAELP CNC(=O)C[NH2+][C@H]1CC[NH2+]C12CCC2 903470928 582625514 /nfs/dbraw/zinc/62/55/14/582625514.db2.gz PUSFEAHDELGODW-QMMMGPOBSA-N 2 2 197.282 -0.393 10 0 ABAELP C[C@@H]([NH2+][C@@H]1CC[NH2+]C12CCC2)C(N)=O 903470297 582625712 /nfs/dbraw/zinc/62/57/12/582625712.db2.gz JZCMYWOYIHEOPT-HTQZYQBOSA-N 2 2 197.282 -0.266 10 0 ABAELP C[C@@H]([NH2+][C@H]1CC[NH2+]C12CCC2)C(N)=O 903470299 582625719 /nfs/dbraw/zinc/62/57/19/582625719.db2.gz JZCMYWOYIHEOPT-SFYZADRCSA-N 2 2 197.282 -0.266 10 0 ABAELP NC(=O)C[NH2+][C@H]1CC[NH2+]C12CCCC2 903483189 582625756 /nfs/dbraw/zinc/62/57/56/582625756.db2.gz FVAGLQNEEWTULJ-QMMMGPOBSA-N 2 2 197.282 -0.264 10 0 ABAELP C[C@H]([NH2+][C@@H]1CC[NH2+]C12CCC2)C(N)=O 903470298 582625775 /nfs/dbraw/zinc/62/57/75/582625775.db2.gz JZCMYWOYIHEOPT-JGVFFNPUSA-N 2 2 197.282 -0.266 10 0 ABAELP C1=CCN(C[C@H]2C[NH2+]CCO2)[NH2+]C1 903490779 582625858 /nfs/dbraw/zinc/62/58/58/582625858.db2.gz HUSHUULMKAXHLO-SECBINFHSA-N 2 2 183.255 -0.649 10 0 ABAELP NC(=O)C[NH2+][C@@H]1CC[NH2+]C12CCC2 903469682 582625881 /nfs/dbraw/zinc/62/58/81/582625881.db2.gz ADOGRWWZSBNBDL-SSDOTTSWSA-N 2 2 183.255 -0.654 10 0 ABAELP NC(=O)C[NH2+][C@H]1CC[NH2+]C12CCC2 903469683 582625957 /nfs/dbraw/zinc/62/59/57/582625957.db2.gz ADOGRWWZSBNBDL-ZETCQYMHSA-N 2 2 183.255 -0.654 10 0 ABAELP C1[NH2+]C2(C[NH2+][C@@H]3CNOC3)CC1C2 904423766 582636839 /nfs/dbraw/zinc/63/68/39/582636839.db2.gz GPZBNHMRZFEKAM-QJAFJHJLSA-N 2 2 183.255 -0.769 10 0 ABAELP C1[NH2+]C2(C[NH2+][C@H]3CNOC3)CC1C2 904423765 582637213 /nfs/dbraw/zinc/63/72/13/582637213.db2.gz GPZBNHMRZFEKAM-MGURRDGZSA-N 2 2 183.255 -0.769 10 0 ABAELP Cn1cc(C2=C[C@@H]([NH3+])C[NH2+]C2)nn1 675078588 582665201 /nfs/dbraw/zinc/66/52/01/582665201.db2.gz RBUBWUXJFBPXSH-SSDOTTSWSA-N 2 2 179.227 -0.871 10 0 ABAELP Cn1c[nH+]cc1C1=C[C@@H](O)C[NH2+]C1 675078593 582665262 /nfs/dbraw/zinc/66/52/62/582665262.db2.gz ZGSZBXWKOAGXGJ-MRVPVSSYSA-N 2 2 179.223 -0.232 10 0 ABAELP Cn1c[nH+]cc1C1=C[C@H](O)C[NH2+]C1 675078594 582665281 /nfs/dbraw/zinc/66/52/81/582665281.db2.gz ZGSZBXWKOAGXGJ-QMMMGPOBSA-N 2 2 179.223 -0.232 10 0 ABAELP NC(=O)C[C@@]1([NH3+])CC[N@@H+](C2CC2)C1 215298703 582695294 /nfs/dbraw/zinc/69/52/94/582695294.db2.gz WSYUKCIOJGVBEF-VIFPVBQESA-N 2 2 183.255 -0.573 10 0 ABAELP NC(=O)C[C@@]1([NH3+])CC[N@H+](C2CC2)C1 215298703 582695296 /nfs/dbraw/zinc/69/52/96/582695296.db2.gz WSYUKCIOJGVBEF-VIFPVBQESA-N 2 2 183.255 -0.573 10 0 ABAELP NC(=O)CC1CC[NH+](CC[NH3+])CC1 42428319 582712039 /nfs/dbraw/zinc/71/20/39/582712039.db2.gz FEUMANITYLPAOS-UHFFFAOYSA-N 2 2 185.271 -0.468 10 0 ABAELP CC[C@@H](C1C[NH2+]C1)[N@@H+]1CC[C@H]1C(N)=O 757161410 582794340 /nfs/dbraw/zinc/79/43/40/582794340.db2.gz SLAZQFOOKAPDGR-IUCAKERBSA-N 2 2 197.282 -0.456 10 0 ABAELP CC[C@@H](C1C[NH2+]C1)[N@H+]1CC[C@H]1C(N)=O 757161410 582794343 /nfs/dbraw/zinc/79/43/43/582794343.db2.gz SLAZQFOOKAPDGR-IUCAKERBSA-N 2 2 197.282 -0.456 10 0 ABAELP CC[C@H]([NH3+])[C@@](C)([NH3+])CC(N)=O 757159411 582942455 /nfs/dbraw/zinc/94/24/55/582942455.db2.gz VTDQYZOPYXVAQZ-FSPLSTOPSA-N 2 2 159.233 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582952591 /nfs/dbraw/zinc/95/25/91/582952591.db2.gz VRASCGMTGYLVKC-VDAHYXPESA-N 2 2 195.270 -0.187 10 0 ABAELP C[C@@H]1[NH2+][C@@H](c2cnnn2C)CC[C@H]1[NH3+] 757215708 582952730 /nfs/dbraw/zinc/95/27/30/582952730.db2.gz XBQRCBXVCANXJD-XLPZGREQSA-N 2 2 195.270 -0.045 10 0 ABAELP C[C@@H]1CC[NH2+][C@H](c2cnnn2C)[C@H]1[NH3+] 757215513 582952943 /nfs/dbraw/zinc/95/29/43/582952943.db2.gz VRASCGMTGYLVKC-BWVDBABLSA-N 2 2 195.270 -0.187 10 0 ABAELP C[C@@H]1CC[NH2+][C@H](c2cnnn2C)[C@@H]1[NH3+] 757215521 582952962 /nfs/dbraw/zinc/95/29/62/582952962.db2.gz VRASCGMTGYLVKC-FTLITQJKSA-N 2 2 195.270 -0.187 10 0 ABAELP C[C@@H]1CC[NH2+][C@@H](c2cnnn2C)[C@H]1[NH3+] 757215531 582952986 /nfs/dbraw/zinc/95/29/86/582952986.db2.gz VRASCGMTGYLVKC-YEPSODPASA-N 2 2 195.270 -0.187 10 0 ABAELP C[C@@H]1[NH2+][C@@H](c2cnnn2C)CC[C@@H]1[NH3+] 757215704 582953155 /nfs/dbraw/zinc/95/31/55/582953155.db2.gz XBQRCBXVCANXJD-BIIVOSGPSA-N 2 2 195.270 -0.045 10 0 ABAELP C[C@@H]1[NH2+][C@H](c2cnnn2C)CC[C@H]1[NH3+] 757215706 582953168 /nfs/dbraw/zinc/95/31/68/582953168.db2.gz XBQRCBXVCANXJD-RNJXMRFFSA-N 2 2 195.270 -0.045 10 0 ABAELP C[C@@H]1[NH2+][C@H](c2cnnn2C)CC[C@@H]1[NH3+] 757215705 582953502 /nfs/dbraw/zinc/95/35/02/582953502.db2.gz XBQRCBXVCANXJD-FXQIFTODSA-N 2 2 195.270 -0.045 10 0 ABAELP C[C@H]1C[N@H+](CCNC(N)=[NH2+])CCO1 848996747 583172870 /nfs/dbraw/zinc/17/28/70/583172870.db2.gz WKZJFWCMELOWBN-ZETCQYMHSA-N 2 2 186.259 -0.810 10 0 ABAELP C[C@H]1C[N@@H+](CCNC(N)=[NH2+])CCO1 848996747 583172875 /nfs/dbraw/zinc/17/28/75/583172875.db2.gz WKZJFWCMELOWBN-ZETCQYMHSA-N 2 2 186.259 -0.810 10 0 ABAELP C[C@@H]1C[N@H+](CCNC(N)=[NH2+])CCO1 848996746 583173286 /nfs/dbraw/zinc/17/32/86/583173286.db2.gz WKZJFWCMELOWBN-SSDOTTSWSA-N 2 2 186.259 -0.810 10 0 ABAELP C[C@@H]1C[N@@H+](CCNC(N)=[NH2+])CCO1 848996746 583173287 /nfs/dbraw/zinc/17/32/87/583173287.db2.gz WKZJFWCMELOWBN-SSDOTTSWSA-N 2 2 186.259 -0.810 10 0 ABAELP [NH3+]CC[N@@H+]1CCC2=C(CCC(=O)N2)C1 852754102 583211381 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VYKYSONYYYULPC-SSDOTTSWSA-N 2 2 198.274 -0.968 10 0 ABAELP C[C@H]([NH3+])C[N@H+](C)CCc1nnnn1C 866668786 583332368 /nfs/dbraw/zinc/33/23/68/583332368.db2.gz VREWXHFTAZXVJS-ZETCQYMHSA-N 2 2 198.274 -0.968 10 0 ABAELP C[C@H]([NH3+])C[N@@H+](C)CCc1nnnn1C 866668786 583332370 /nfs/dbraw/zinc/33/23/70/583332370.db2.gz VREWXHFTAZXVJS-ZETCQYMHSA-N 2 2 198.274 -0.968 10 0 ABAELP CC[N@H+](CC[NH3+])CCc1nnnn1C 866669105 583332551 /nfs/dbraw/zinc/33/25/51/583332551.db2.gz PQHVDEVVWGZOIG-UHFFFAOYSA-N 2 2 198.274 -0.967 10 0 ABAELP CC[N@@H+](CC[NH3+])CCc1nnnn1C 866669105 583332552 /nfs/dbraw/zinc/33/25/52/583332552.db2.gz PQHVDEVVWGZOIG-UHFFFAOYSA-N 2 2 198.274 -0.967 10 0 ABAELP C[C@@H]([NH3+])C[N@H+](C)CCc1nnnn1C 866668785 583332580 /nfs/dbraw/zinc/33/25/80/583332580.db2.gz VREWXHFTAZXVJS-SSDOTTSWSA-N 2 2 198.274 -0.968 10 0 ABAELP C[C@@H]([NH3+])C[N@@H+](C)CCc1nnnn1C 866668785 583332582 /nfs/dbraw/zinc/33/25/82/583332582.db2.gz VREWXHFTAZXVJS-SSDOTTSWSA-N 2 2 198.274 -0.968 10 0 ABAELP C[C@@H](C[NH3+])[N@H+](C)CCc1nnnn1C 866659852 583332895 /nfs/dbraw/zinc/33/28/95/583332895.db2.gz VYKYSONYYYULPC-ZETCQYMHSA-N 2 2 198.274 -0.968 10 0 ABAELP C[C@@H](C[NH3+])[N@@H+](C)CCc1nnnn1C 866659852 583332898 /nfs/dbraw/zinc/33/28/98/583332898.db2.gz VYKYSONYYYULPC-ZETCQYMHSA-N 2 2 198.274 -0.968 10 0 ABAELP [NH3+]CC[N@@H+]1CCNC(=O)CC12CCC2 872157076 583360165 /nfs/dbraw/zinc/36/01/65/583360165.db2.gz IFGJORPKORVUPW-UHFFFAOYSA-N 2 2 197.282 -0.310 10 0 ABAELP [NH3+]CC[N@H+]1CCNC(=O)CC12CCC2 872157076 583360167 /nfs/dbraw/zinc/36/01/67/583360167.db2.gz IFGJORPKORVUPW-UHFFFAOYSA-N 2 2 197.282 -0.310 10 0 ABAELP Cn1cc[nH+]c1CC[C@H]([NH3+])C(N)=O 126170155 583389019 /nfs/dbraw/zinc/38/90/19/583389019.db2.gz ONMCLPAUPPEHNS-LURJTMIESA-N 2 2 182.227 -0.835 10 0 ABAELP COC(=O)C[C@]1([NH3+])C[C@@H](C)[N@H+](C)C1 215482463 583478151 /nfs/dbraw/zinc/47/81/51/583478151.db2.gz NORMSASNUKLNPK-VXNVDRBHSA-N 2 2 186.255 -0.029 10 0 ABAELP COC(=O)C[C@]1([NH3+])C[C@@H](C)[N@@H+](C)C1 215482463 583478153 /nfs/dbraw/zinc/47/81/53/583478153.db2.gz NORMSASNUKLNPK-VXNVDRBHSA-N 2 2 186.255 -0.029 10 0 ABAELP COC(=O)C[C@@]1([NH3+])C[C@H](C)[N@H+](C)C1 215482413 583478575 /nfs/dbraw/zinc/47/85/75/583478575.db2.gz NORMSASNUKLNPK-CBAPKCEASA-N 2 2 186.255 -0.029 10 0 ABAELP COC(=O)C[C@@]1([NH3+])C[C@H](C)[N@@H+](C)C1 215482413 583478578 /nfs/dbraw/zinc/47/85/78/583478578.db2.gz NORMSASNUKLNPK-CBAPKCEASA-N 2 2 186.255 -0.029 10 0 ABAELP C[C@H]1CC[N@H+](CC[C@@H]([NH3+])C(N)=O)C1 218622362 583492313 /nfs/dbraw/zinc/49/23/13/583492313.db2.gz CVRPRUMASUFSIZ-JGVFFNPUSA-N 2 2 185.271 -0.469 10 0 ABAELP C[C@H]1CC[N@@H+](CC[C@@H]([NH3+])C(N)=O)C1 218622362 583492316 /nfs/dbraw/zinc/49/23/16/583492316.db2.gz CVRPRUMASUFSIZ-JGVFFNPUSA-N 2 2 185.271 -0.469 10 0 ABAELP C[C@@H]1CC[N@H+](CC[C@@H]([NH3+])C(N)=O)C1 218622273 583492581 /nfs/dbraw/zinc/49/25/81/583492581.db2.gz CVRPRUMASUFSIZ-HTQZYQBOSA-N 2 2 185.271 -0.469 10 0 ABAELP C[C@@H]1CC[N@@H+](CC[C@@H]([NH3+])C(N)=O)C1 218622273 583492584 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/nfs/dbraw/zinc/14/25/26/490142526.db2.gz HNLDCPOJMMUSQP-QMMMGPOBSA-N 2 2 185.271 -0.454 10 0 ABAELP CC[N@@H+]1CC[C@@H]([NH2+]CCC(N)=O)C1 393225263 490142662 /nfs/dbraw/zinc/14/26/62/490142662.db2.gz HNLDCPOJMMUSQP-MRVPVSSYSA-N 2 2 185.271 -0.454 10 0 ABAELP CC[N@H+]1CC[C@@H]([NH2+]CCC(N)=O)C1 393225263 490142670 /nfs/dbraw/zinc/14/26/70/490142670.db2.gz HNLDCPOJMMUSQP-MRVPVSSYSA-N 2 2 185.271 -0.454 10 0 ABAELP C[N@@H+]1CCC[C@@H]([NH2+]CCC(N)=O)C1 134248692 491038756 /nfs/dbraw/zinc/03/87/56/491038756.db2.gz WFKVDIVGTZKITO-MRVPVSSYSA-N 2 2 185.271 -0.454 10 0 ABAELP C[N@H+]1CCC[C@@H]([NH2+]CCC(N)=O)C1 134248692 491038757 /nfs/dbraw/zinc/03/87/57/491038757.db2.gz WFKVDIVGTZKITO-MRVPVSSYSA-N 2 2 185.271 -0.454 10 0 ABAELP C[N@@H+]1CCC[C@H]([NH2+]CCC(N)=O)C1 134248664 491038778 /nfs/dbraw/zinc/03/87/78/491038778.db2.gz WFKVDIVGTZKITO-QMMMGPOBSA-N 2 2 185.271 -0.454 10 0 ABAELP C[N@H+]1CCC[C@H]([NH2+]CCC(N)=O)C1 134248664 491038779 /nfs/dbraw/zinc/03/87/79/491038779.db2.gz WFKVDIVGTZKITO-QMMMGPOBSA-N 2 2 185.271 -0.454 10 0 ABAELP C[C@H]1C[N@@H+](C)C[C@@H]1[NH2+]C[C@@H](C)O 306504378 491052347 /nfs/dbraw/zinc/05/23/47/491052347.db2.gz RATKUQDHKWMDMV-YIZRAAEISA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H]1C[N@H+](C)C[C@@H]1[NH2+]C[C@@H](C)O 306504378 491052348 /nfs/dbraw/zinc/05/23/48/491052348.db2.gz RATKUQDHKWMDMV-YIZRAAEISA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@@H](O)C[NH2+][C@H]1C[N@H+](C)C[C@H]1C 306504376 491052388 /nfs/dbraw/zinc/05/23/88/491052388.db2.gz RATKUQDHKWMDMV-HLTSFMKQSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@@H](O)C[NH2+][C@H]1C[N@@H+](C)C[C@H]1C 306504376 491052389 /nfs/dbraw/zinc/05/23/89/491052389.db2.gz RATKUQDHKWMDMV-HLTSFMKQSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@@H](O)C[NH2+][C@@H]1C[N@H+](C)C[C@H]1C 306504377 491052401 /nfs/dbraw/zinc/05/24/01/491052401.db2.gz RATKUQDHKWMDMV-IWSPIJDZSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@@H](O)C[NH2+][C@@H]1C[N@@H+](C)C[C@H]1C 306504377 491052402 /nfs/dbraw/zinc/05/24/02/491052402.db2.gz RATKUQDHKWMDMV-IWSPIJDZSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H]1C[N@@H+](C)C[C@H]1[NH2+]C[C@@H](C)O 306504375 491052426 /nfs/dbraw/zinc/05/24/26/491052426.db2.gz RATKUQDHKWMDMV-DJLDLDEBSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H]1C[N@H+](C)C[C@H]1[NH2+]C[C@@H](C)O 306504375 491052427 /nfs/dbraw/zinc/05/24/27/491052427.db2.gz RATKUQDHKWMDMV-DJLDLDEBSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H]1C[N@@H+](C)C[C@@H]1[NH2+][C@H](C)CO 307494126 491062774 /nfs/dbraw/zinc/06/27/74/491062774.db2.gz FFXIWEMHWJZBKY-YIZRAAEISA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H]1C[N@H+](C)C[C@@H]1[NH2+][C@H](C)CO 307494126 491062776 /nfs/dbraw/zinc/06/27/76/491062776.db2.gz FFXIWEMHWJZBKY-YIZRAAEISA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H](CO)[NH2+][C@H]1C[N@H+](C)C[C@H]1C 307494122 491062801 /nfs/dbraw/zinc/06/28/01/491062801.db2.gz FFXIWEMHWJZBKY-HLTSFMKQSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H](CO)[NH2+][C@H]1C[N@@H+](C)C[C@H]1C 307494122 491062802 /nfs/dbraw/zinc/06/28/02/491062802.db2.gz FFXIWEMHWJZBKY-HLTSFMKQSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H](CO)[NH2+][C@@H]1C[N@H+](C)C[C@H]1C 307494125 491062807 /nfs/dbraw/zinc/06/28/07/491062807.db2.gz FFXIWEMHWJZBKY-IWSPIJDZSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H](CO)[NH2+][C@@H]1C[N@@H+](C)C[C@H]1C 307494125 491062809 /nfs/dbraw/zinc/06/28/09/491062809.db2.gz FFXIWEMHWJZBKY-IWSPIJDZSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H]1C[N@@H+](C)C[C@H]1[NH2+][C@H](C)CO 307494120 491062821 /nfs/dbraw/zinc/06/28/21/491062821.db2.gz FFXIWEMHWJZBKY-DJLDLDEBSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H]1C[N@H+](C)C[C@H]1[NH2+][C@H](C)CO 307494120 491062823 /nfs/dbraw/zinc/06/28/23/491062823.db2.gz FFXIWEMHWJZBKY-DJLDLDEBSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H](O)C[NH2+][C@H]1C[N@H+](C)C[C@@H]1C 307581125 491064398 /nfs/dbraw/zinc/06/43/98/491064398.db2.gz RATKUQDHKWMDMV-CIUDSAMLSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H](O)C[NH2+][C@H]1C[N@@H+](C)C[C@@H]1C 307581125 491064399 /nfs/dbraw/zinc/06/43/99/491064399.db2.gz RATKUQDHKWMDMV-CIUDSAMLSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H]1C[N@H+](C)C[C@H]1[NH2+]CCCO 308048420 491076893 /nfs/dbraw/zinc/07/68/93/491076893.db2.gz QRRWZNGTLQDPQM-DTWKUNHWSA-N 2 2 172.272 -0.092 10 0 ABAELP C[C@H]1C[N@@H+](C)C[C@H]1[NH2+]CCCO 308048420 491076894 /nfs/dbraw/zinc/07/68/94/491076894.db2.gz QRRWZNGTLQDPQM-DTWKUNHWSA-N 2 2 172.272 -0.092 10 0 ABAELP C[C@H]1C[N@H+](C)C[C@@H]1[NH2+]CCCO 308048421 491076910 /nfs/dbraw/zinc/07/69/10/491076910.db2.gz QRRWZNGTLQDPQM-IUCAKERBSA-N 2 2 172.272 -0.092 10 0 ABAELP C[C@H]1C[N@@H+](C)C[C@@H]1[NH2+]CCCO 308048421 491076911 /nfs/dbraw/zinc/07/69/11/491076911.db2.gz QRRWZNGTLQDPQM-IUCAKERBSA-N 2 2 172.272 -0.092 10 0 ABAELP C[C@@H]1C[N@H+](C)C[C@@H]1[NH2+]CCCO 308048419 491076939 /nfs/dbraw/zinc/07/69/39/491076939.db2.gz QRRWZNGTLQDPQM-BDAKNGLRSA-N 2 2 172.272 -0.092 10 0 ABAELP C[C@@H]1C[N@@H+](C)C[C@@H]1[NH2+]CCCO 308048419 491076941 /nfs/dbraw/zinc/07/69/41/491076941.db2.gz QRRWZNGTLQDPQM-BDAKNGLRSA-N 2 2 172.272 -0.092 10 0 ABAELP C[C@@H]1C[N@H+](C)C[C@H]1[NH2+]CCCO 308048422 491077044 /nfs/dbraw/zinc/07/70/44/491077044.db2.gz QRRWZNGTLQDPQM-RKDXNWHRSA-N 2 2 172.272 -0.092 10 0 ABAELP C[C@@H]1C[N@@H+](C)C[C@H]1[NH2+]CCCO 308048422 491077045 /nfs/dbraw/zinc/07/70/45/491077045.db2.gz QRRWZNGTLQDPQM-RKDXNWHRSA-N 2 2 172.272 -0.092 10 0 ABAELP NC(=O)C[C@H]1CCC[N@H+](CC[NH3+])C1 308200886 491083865 /nfs/dbraw/zinc/08/38/65/491083865.db2.gz YDMBVUSNCJTOHK-MRVPVSSYSA-N 2 2 185.271 -0.468 10 0 ABAELP NC(=O)C[C@H]1CCC[N@@H+](CC[NH3+])C1 308200886 491083866 /nfs/dbraw/zinc/08/38/66/491083866.db2.gz YDMBVUSNCJTOHK-MRVPVSSYSA-N 2 2 185.271 -0.468 10 0 ABAELP NC(=O)C[C@@H]1CCC[N@H+](CC[NH3+])C1 308200887 491083937 /nfs/dbraw/zinc/08/39/37/491083937.db2.gz YDMBVUSNCJTOHK-QMMMGPOBSA-N 2 2 185.271 -0.468 10 0 ABAELP NC(=O)C[C@@H]1CCC[N@@H+](CC[NH3+])C1 308200887 491083939 /nfs/dbraw/zinc/08/39/39/491083939.db2.gz YDMBVUSNCJTOHK-QMMMGPOBSA-N 2 2 185.271 -0.468 10 0 ABAELP C[N@H+](CC[NH3+])CCN1CCCC1=O 308448098 491104985 /nfs/dbraw/zinc/10/49/85/491104985.db2.gz CDWKJKHSABONOP-UHFFFAOYSA-N 2 2 185.271 -0.501 10 0 ABAELP C[N@@H+](CC[NH3+])CCN1CCCC1=O 308448098 491104987 /nfs/dbraw/zinc/10/49/87/491104987.db2.gz CDWKJKHSABONOP-UHFFFAOYSA-N 2 2 185.271 -0.501 10 0 ABAELP NC(=O)CC[C@H]1CCC[N@H+](CC[NH3+])C1 308556727 491111501 /nfs/dbraw/zinc/11/15/01/491111501.db2.gz ZTMGFHDRCDHCDN-SECBINFHSA-N 2 2 199.298 -0.077 10 0 ABAELP NC(=O)CC[C@H]1CCC[N@@H+](CC[NH3+])C1 308556727 491111502 /nfs/dbraw/zinc/11/15/02/491111502.db2.gz ZTMGFHDRCDHCDN-SECBINFHSA-N 2 2 199.298 -0.077 10 0 ABAELP NC(=O)CC[C@@H]1CCC[N@H+](CC[NH3+])C1 308556728 491111616 /nfs/dbraw/zinc/11/16/16/491111616.db2.gz ZTMGFHDRCDHCDN-VIFPVBQESA-N 2 2 199.298 -0.077 10 0 ABAELP NC(=O)CC[C@@H]1CCC[N@@H+](CC[NH3+])C1 308556728 491111617 /nfs/dbraw/zinc/11/16/17/491111617.db2.gz ZTMGFHDRCDHCDN-VIFPVBQESA-N 2 2 199.298 -0.077 10 0 ABAELP CC[N@@H+]1C[C@H](C)[C@@H]([NH2+]CCC(N)=O)C1 308576442 491112230 /nfs/dbraw/zinc/11/22/30/491112230.db2.gz DPLWGZQAKDRCDD-IUCAKERBSA-N 2 2 199.298 -0.208 10 0 ABAELP CC[N@H+]1C[C@H](C)[C@@H]([NH2+]CCC(N)=O)C1 308576442 491112231 /nfs/dbraw/zinc/11/22/31/491112231.db2.gz DPLWGZQAKDRCDD-IUCAKERBSA-N 2 2 199.298 -0.208 10 0 ABAELP CC[N@@H+]1C[C@@H](C)[C@@H]([NH2+]CCC(N)=O)C1 308576440 491112233 /nfs/dbraw/zinc/11/22/33/491112233.db2.gz DPLWGZQAKDRCDD-BDAKNGLRSA-N 2 2 199.298 -0.208 10 0 ABAELP CC[N@H+]1C[C@@H](C)[C@@H]([NH2+]CCC(N)=O)C1 308576440 491112234 /nfs/dbraw/zinc/11/22/34/491112234.db2.gz DPLWGZQAKDRCDD-BDAKNGLRSA-N 2 2 199.298 -0.208 10 0 ABAELP CC[N@H+]1C[C@@H]([NH2+]CCC(N)=O)[C@H](C)C1 308576443 491112363 /nfs/dbraw/zinc/11/23/63/491112363.db2.gz DPLWGZQAKDRCDD-RKDXNWHRSA-N 2 2 199.298 -0.208 10 0 ABAELP CC[N@@H+]1C[C@@H]([NH2+]CCC(N)=O)[C@H](C)C1 308576443 491112364 /nfs/dbraw/zinc/11/23/64/491112364.db2.gz DPLWGZQAKDRCDD-RKDXNWHRSA-N 2 2 199.298 -0.208 10 0 ABAELP CC[N@@H+]1C[C@H](C)[C@H]([NH2+]CCC(N)=O)C1 308576441 491112383 /nfs/dbraw/zinc/11/23/83/491112383.db2.gz DPLWGZQAKDRCDD-DTWKUNHWSA-N 2 2 199.298 -0.208 10 0 ABAELP CC[N@H+]1C[C@H](C)[C@H]([NH2+]CCC(N)=O)C1 308576441 491112384 /nfs/dbraw/zinc/11/23/84/491112384.db2.gz DPLWGZQAKDRCDD-DTWKUNHWSA-N 2 2 199.298 -0.208 10 0 ABAELP CC[C@H]([NH2+]C1CC[NH+](C)CC1)C(N)=O 61676620 1188772690 /nfs/dbraw/zinc/77/26/90/1188772690.db2.gz ICRSKXRBUARCDB-VIFPVBQESA-N 2 2 199.298 -0.066 10 0 ABAELP CNC(=[NH2+])NCCc1cn(C)c[nH+]1 306241034 1188797098 /nfs/dbraw/zinc/79/70/98/1188797098.db2.gz RYBQBXICZHXLAN-UHFFFAOYSA-N 2 2 181.243 -0.294 10 0 ABAELP C[NH+]1CC(NC(=O)[C@]2(C)CC[NH2+]C2)C1 306451306 1188798493 /nfs/dbraw/zinc/79/84/93/1188798493.db2.gz LMUOWBLCNJVDBY-SNVBAGLBSA-N 2 2 197.282 -0.584 10 0 ABAELP C[NH+]1CC(NC(=O)[C@@]2(C)CC[NH2+]C2)C1 306451303 1188798546 /nfs/dbraw/zinc/79/85/46/1188798546.db2.gz LMUOWBLCNJVDBY-JTQLQIEISA-N 2 2 197.282 -0.584 10 0 ABAELP C[C@H](O)C[NH2+]CC1C[NH+](C)C1 307663597 1188808652 /nfs/dbraw/zinc/80/86/52/1188808652.db2.gz XLYZEPVNOSIEAM-ZETCQYMHSA-N 2 2 158.245 -0.482 10 0 ABAELP C[C@H](C(=O)NCCC[NH3+])n1cc[nH+]c1 309632742 1188813500 /nfs/dbraw/zinc/81/35/00/1188813500.db2.gz RLTMXXDSGPDHOZ-MRVPVSSYSA-N 2 2 196.254 -0.091 10 0 ABAELP C[C@@H](C(=O)NCCC[NH3+])n1cc[nH+]c1 309632744 1188813507 /nfs/dbraw/zinc/81/35/07/1188813507.db2.gz RLTMXXDSGPDHOZ-QMMMGPOBSA-N 2 2 196.254 -0.091 10 0 ABAELP C1CC(C[NH+]2C[C@H]3C[NH2+]C[C@@H]3C2)=NO1 1459332485 1188841823 /nfs/dbraw/zinc/84/18/23/1188841823.db2.gz JLKOMVJPPTYSGX-RKDXNWHRSA-N 2 2 195.266 -0.086 10 0 ABAELP C1CC(C[NH+]2C[C@@H]3C[NH2+]C[C@H]3C2)=NO1 1459332482 1188842036 /nfs/dbraw/zinc/84/20/36/1188842036.db2.gz JLKOMVJPPTYSGX-IUCAKERBSA-N 2 2 195.266 -0.086 10 0 ABAELP C1CC(C[N@@H+]2C[C@@H]3C[NH2+]C[C@@H]3C2)=NO1 1459332158 1188842083 /nfs/dbraw/zinc/84/20/83/1188842083.db2.gz JLKOMVJPPTYSGX-DTORHVGOSA-N 2 2 195.266 -0.086 10 0 ABAELP C1CC(C[N@H+]2C[C@@H]3C[NH2+]C[C@@H]3C2)=NO1 1459332158 1188842085 /nfs/dbraw/zinc/84/20/85/1188842085.db2.gz JLKOMVJPPTYSGX-DTORHVGOSA-N 2 2 195.266 -0.086 10 0 ABAELP CCCN1CC[NH2+]CC[NH2+]CC1 142453047 697649974 /nfs/dbraw/zinc/64/99/74/697649974.db2.gz KNHDTLFHSQJCTB-UHFFFAOYSA-N 2 2 171.288 -0.109 10 0 ABAELP CN(C)c1cc(NC2C[NH2+]C2)nc[nH+]1 258556796 697717237 /nfs/dbraw/zinc/71/72/37/697717237.db2.gz BGALHPSXXYEGLF-UHFFFAOYSA-N 2 2 193.254 -0.074 10 0 ABAELP CC(C)[C@@H](C)[NH2+]C(CN)C[NH3+] 319018251 697776789 /nfs/dbraw/zinc/77/67/89/697776789.db2.gz QKSDUWUXSRRSFW-SSDOTTSWSA-N 2 2 159.277 -0.094 10 0 ABAELP CC(C)[C@@H](C)NC(C[NH3+])C[NH3+] 319018251 697776792 /nfs/dbraw/zinc/77/67/92/697776792.db2.gz QKSDUWUXSRRSFW-SSDOTTSWSA-N 2 2 159.277 -0.094 10 0 ABAELP CC(C)[C@H](C)[NH2+]C(CN)C[NH3+] 319018253 697777066 /nfs/dbraw/zinc/77/70/66/697777066.db2.gz QKSDUWUXSRRSFW-ZETCQYMHSA-N 2 2 159.277 -0.094 10 0 ABAELP CC(C)[C@H](C)NC(C[NH3+])C[NH3+] 319018253 697777070 /nfs/dbraw/zinc/77/70/70/697777070.db2.gz QKSDUWUXSRRSFW-ZETCQYMHSA-N 2 2 159.277 -0.094 10 0 ABAELP COC(=O)CC[N@H+](C)C[C@@H](C)[NH3+] 379320751 697814935 /nfs/dbraw/zinc/81/49/35/697814935.db2.gz YIQPNBGUWGBTLS-SSDOTTSWSA-N 2 2 174.244 -0.172 10 0 ABAELP COC(=O)CC[N@@H+](C)C[C@@H](C)[NH3+] 379320751 697814941 /nfs/dbraw/zinc/81/49/41/697814941.db2.gz YIQPNBGUWGBTLS-SSDOTTSWSA-N 2 2 174.244 -0.172 10 0 ABAELP COC(=O)CC[N@H+](C)C[C@H](C)[NH3+] 379320752 697814978 /nfs/dbraw/zinc/81/49/78/697814978.db2.gz YIQPNBGUWGBTLS-ZETCQYMHSA-N 2 2 174.244 -0.172 10 0 ABAELP COC(=O)CC[N@@H+](C)C[C@H](C)[NH3+] 379320752 697814985 /nfs/dbraw/zinc/81/49/85/697814985.db2.gz YIQPNBGUWGBTLS-ZETCQYMHSA-N 2 2 174.244 -0.172 10 0 ABAELP COC[C@H](O)C[N@@H+]1CC[C@H]([NH3+])[C@@H]1C 379343621 697832894 /nfs/dbraw/zinc/83/28/94/697832894.db2.gz LUBUOBOGSMSXBL-YIZRAAEISA-N 2 2 188.271 -0.585 10 0 ABAELP COC[C@H](O)C[N@H+]1CC[C@H]([NH3+])[C@@H]1C 379343621 697832897 /nfs/dbraw/zinc/83/28/97/697832897.db2.gz LUBUOBOGSMSXBL-YIZRAAEISA-N 2 2 188.271 -0.585 10 0 ABAELP COCCCC[N@H+](CC[NH3+])CCO 379652088 697908542 /nfs/dbraw/zinc/90/85/42/697908542.db2.gz GGZFVGHRHPZFJW-UHFFFAOYSA-N 2 2 190.287 -0.334 10 0 ABAELP COCCCC[N@@H+](CC[NH3+])CCO 379652088 697908544 /nfs/dbraw/zinc/90/85/44/697908544.db2.gz GGZFVGHRHPZFJW-UHFFFAOYSA-N 2 2 190.287 -0.334 10 0 ABAELP CO[C@H]1COCC[C@H]1[N@H+](C)CC[NH3+] 381868623 697915385 /nfs/dbraw/zinc/91/53/85/697915385.db2.gz KDICEGHKWRGABN-BDAKNGLRSA-N 2 2 188.271 -0.319 10 0 ABAELP CO[C@H]1COCC[C@H]1[N@@H+](C)CC[NH3+] 381868623 697915388 /nfs/dbraw/zinc/91/53/88/697915388.db2.gz KDICEGHKWRGABN-BDAKNGLRSA-N 2 2 188.271 -0.319 10 0 ABAELP CO[C@H]1COCC[C@@H]1[N@H+](C)CC[NH3+] 381868630 697915510 /nfs/dbraw/zinc/91/55/10/697915510.db2.gz KDICEGHKWRGABN-IUCAKERBSA-N 2 2 188.271 -0.319 10 0 ABAELP CO[C@H]1COCC[C@@H]1[N@@H+](C)CC[NH3+] 381868630 697915514 /nfs/dbraw/zinc/91/55/14/697915514.db2.gz KDICEGHKWRGABN-IUCAKERBSA-N 2 2 188.271 -0.319 10 0 ABAELP CO[C@@H]1COCC[C@@H]1[N@H+](C)CC[NH3+] 381868629 697915559 /nfs/dbraw/zinc/91/55/59/697915559.db2.gz KDICEGHKWRGABN-DTWKUNHWSA-N 2 2 188.271 -0.319 10 0 ABAELP 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/nfs/dbraw/zinc/05/23/25/169052325.db2.gz DXDLGEBECYSKMW-UHFFFAOYSA-N 2 2 154.217 -0.532 10 0 ABAELP Cn1cc[nH+]c1CC[NH2+]CCCO 45134296 169052498 /nfs/dbraw/zinc/05/24/98/169052498.db2.gz NDRDXJRKUMKYBM-UHFFFAOYSA-N 2 2 183.255 -0.065 10 0 ABAELP Cn1cc[nH+]c1C[C@H]([NH3+])c1c[nH]nn1 82388802 169052789 /nfs/dbraw/zinc/05/27/89/169052789.db2.gz VCCNZYGLNHZBSR-LURJTMIESA-N 2 2 192.226 -0.219 10 0 ABAELP Cn1cc[nH+]c1C[C@H]([NH3+])c1cn[nH]n1 82388802 169052792 /nfs/dbraw/zinc/05/27/92/169052792.db2.gz VCCNZYGLNHZBSR-LURJTMIESA-N 2 2 192.226 -0.219 10 0 ABAELP Cn1cc[nH+]c1C[C@H]1COCC[NH2+]1 76167303 169052824 /nfs/dbraw/zinc/05/28/24/169052824.db2.gz HHWGSKKDPARKCT-QMMMGPOBSA-N 2 2 181.239 -0.049 10 0 ABAELP Cn1cc[nH+]c1CC[NH2+]CC(N)=O 45134626 169052872 /nfs/dbraw/zinc/05/28/72/169052872.db2.gz NTSDJIOLZLEPPW-UHFFFAOYSA-N 2 2 182.227 -0.963 10 0 ABAELP Cn1cc[nH+]c1CN1CC[C@@H]([NH3+])C1 31992591 169052960 /nfs/dbraw/zinc/05/29/60/169052960.db2.gz BOMZTEJEDALDPU-MRVPVSSYSA-N 2 2 180.255 -0.047 10 0 ABAELP Cn1cc[nH+]c1CCNC(=O)C[NH3+] 40639769 169052982 /nfs/dbraw/zinc/05/29/82/169052982.db2.gz IIZLXKODNVJDNX-UHFFFAOYSA-N 2 2 182.227 -0.963 10 0 ABAELP Cn1c[nH+]c2c1C[C@@H]([NH3+])C2 82410745 169055075 /nfs/dbraw/zinc/05/50/75/169055075.db2.gz RZSSNGJIFYFMGB-YFKPBYRVSA-N 2 2 137.186 -0.154 10 0 ABAELP Cn1c[nH+]c(CN2CC[NH2+]CC2)c1 82635099 169055364 /nfs/dbraw/zinc/05/53/64/169055364.db2.gz DIRNBGDDPJUOLB-UHFFFAOYSA-N 2 2 180.255 -0.175 10 0 in-vitro ABAELP Cn1c[nH+]c(N)c1C[NH3+] 95922703 169056791 /nfs/dbraw/zinc/05/67/91/169056791.db2.gz XRWDWSFWCAHKDW-UHFFFAOYSA-N 2 2 126.163 -0.539 10 0 ABAELP Cn1c[nH+]c2c1C[C@H]([NH3+])C2 82410744 169056885 /nfs/dbraw/zinc/05/68/85/169056885.db2.gz RZSSNGJIFYFMGB-RXMQYKEDSA-N 2 2 137.186 -0.154 10 0 ABAELP Cn1c[nH+]cc1[C@H](O)C[NH3+] 82838430 169057060 /nfs/dbraw/zinc/05/70/60/169057060.db2.gz MIXMOQHLAFGRMI-ZCFIWIBFSA-N 2 2 141.174 -0.588 10 0 ABAELP Cn1c[nH+]cc1[C@@H](O)C[NH3+] 82838432 169057435 /nfs/dbraw/zinc/05/74/35/169057435.db2.gz MIXMOQHLAFGRMI-LURJTMIESA-N 2 2 141.174 -0.588 10 0 ABAELP Cn1c[nH+]cc1[C@H]([NH3+])CCO 82844528 169057553 /nfs/dbraw/zinc/05/75/53/169057553.db2.gz GITRHZOBRIQGDL-ZCFIWIBFSA-N 2 2 155.201 -0.198 10 0 ABAELP Cn1c[nH+]cc1[C@H](N)C[NH3+] 44469489 169057796 /nfs/dbraw/zinc/05/77/96/169057796.db2.gz NIMZKUAVTVMUAB-RXMQYKEDSA-N 2 2 140.190 -0.621 10 0 ABAELP Cn1c[nH+]cc1[C@@H](N)C[NH3+] 44469494 169058149 /nfs/dbraw/zinc/05/81/49/169058149.db2.gz NIMZKUAVTVMUAB-YFKPBYRVSA-N 2 2 140.190 -0.621 10 0 ABAELP Cn1c[nH+]cc1[C@@H]([NH3+])CCO 82844530 169058200 /nfs/dbraw/zinc/05/82/00/169058200.db2.gz GITRHZOBRIQGDL-LURJTMIESA-N 2 2 155.201 -0.198 10 0 ABAELP Cn1cnnc1[C@@H]([NH3+])Cc1c[nH+]c[nH]1 54497505 169059770 /nfs/dbraw/zinc/05/97/70/169059770.db2.gz HKLONVJBBPJHSO-ZETCQYMHSA-N 2 2 192.226 -0.219 10 0 ABAELP Cn1cnnc1[C@@H]([NH3+])Cc1c[nH]c[nH+]1 54497505 169059772 /nfs/dbraw/zinc/05/97/72/169059772.db2.gz HKLONVJBBPJHSO-ZETCQYMHSA-N 2 2 192.226 -0.219 10 0 ABAELP Cn1cnnc1C[NH2+]C1CC[NH2+]CC1 38041580 169060122 /nfs/dbraw/zinc/06/01/22/169060122.db2.gz XNCHQABMEHYZCB-UHFFFAOYSA-N 2 2 195.270 -0.343 10 0 ABAELP Cn1cnnc1[C@H]([NH3+])Cc1c[nH+]c[nH]1 54497503 169060219 /nfs/dbraw/zinc/06/02/19/169060219.db2.gz HKLONVJBBPJHSO-SSDOTTSWSA-N 2 2 192.226 -0.219 10 0 ABAELP Cn1cnnc1[C@H]([NH3+])Cc1c[nH]c[nH+]1 54497503 169060221 /nfs/dbraw/zinc/06/02/21/169060221.db2.gz HKLONVJBBPJHSO-SSDOTTSWSA-N 2 2 192.226 -0.219 10 0 ABAELP [NH3+]C[C@H]1COC[C@H]2CCC[N@H+]12 82406241 169216986 /nfs/dbraw/zinc/21/69/86/169216986.db2.gz XQBITCVWNSLWBJ-SFYZADRCSA-N 2 2 156.229 -0.192 10 0 ABAELP [NH3+]C[C@H]1COC[C@H]2CCC[N@@H+]12 82406241 169216987 /nfs/dbraw/zinc/21/69/87/169216987.db2.gz XQBITCVWNSLWBJ-SFYZADRCSA-N 2 2 156.229 -0.192 10 0 ABAELP [NH3+]C[C@H]1CCC[C@H]1[N@@H+]1CCNC(=O)C1 37157588 169216620 /nfs/dbraw/zinc/21/66/20/169216620.db2.gz JPVYVLBZTQOKJC-RKDXNWHRSA-N 2 2 197.282 -0.454 10 0 ABAELP [NH3+]C[C@H]1CCC[C@H]1[N@H+]1CCNC(=O)C1 37157588 169216621 /nfs/dbraw/zinc/21/66/21/169216621.db2.gz JPVYVLBZTQOKJC-RKDXNWHRSA-N 2 2 197.282 -0.454 10 0 ABAELP NC(=[NH2+])CN1CCn2cc[nH+]c2C1 62252684 169136946 /nfs/dbraw/zinc/13/69/46/169136946.db2.gz ZRJULWATKGCJAG-UHFFFAOYSA-N 2 2 179.227 -0.365 10 0 ABAELP NC(=[NH2+])NCCCc1c[nH]c[nH+]1 26963521 169137306 /nfs/dbraw/zinc/13/73/06/169137306.db2.gz VKPJPAPCRZIUMA-UHFFFAOYSA-N 2 2 167.216 -0.175 10 0 ABAELP NC(=[NH2+])NCCCc1c[nH+]c[nH]1 26963521 169137307 /nfs/dbraw/zinc/13/73/07/169137307.db2.gz VKPJPAPCRZIUMA-UHFFFAOYSA-N 2 2 167.216 -0.175 10 0 ABAELP NC(=[NH2+])N1CC[NH+](C2CC2)CC1 6855090 169137336 /nfs/dbraw/zinc/13/73/36/169137336.db2.gz JLVUWONDVGJYMR-UHFFFAOYSA-N 2 2 168.244 -0.340 10 0 ABAELP NC(=[NH2+])NCc1c[nH+]c[nH]1 26746017 169137414 /nfs/dbraw/zinc/13/74/14/169137414.db2.gz HQOGXQOAYFCQKZ-UHFFFAOYSA-N 2 2 139.162 -0.607 10 0 ABAELP NC(=[NH2+])N1CCc2[nH+]c[nH]c2C1 45800794 169137958 /nfs/dbraw/zinc/13/79/58/169137958.db2.gz WETQXNKTCDDFSL-UHFFFAOYSA-N 2 2 165.200 -0.339 10 0 ABAELP NC(=[NH2+])NCCc1c[nH]c[nH+]1 896904 169138093 /nfs/dbraw/zinc/13/80/93/169138093.db2.gz SDMTWUOOTPJPAH-UHFFFAOYSA-N 2 2 153.189 -0.565 10 0 in-vitro ABAELP NC(=[NH2+])NCCc1c[nH+]c[nH]1 896904 169138096 /nfs/dbraw/zinc/13/80/96/169138096.db2.gz SDMTWUOOTPJPAH-UHFFFAOYSA-N 2 2 153.189 -0.565 10 0 in-vitro ABAELP NC(=[NH2+])[C@@H]1CC[NH2+]1 71295114 169138711 /nfs/dbraw/zinc/13/87/11/169138711.db2.gz JQAXMIRHPUQOBI-VKHMYHEASA-N 2 2 99.137 -0.716 10 0 ABAELP NC(=[NH2+])[C@H]1CC[NH2+]1 71295446 169139526 /nfs/dbraw/zinc/13/95/26/169139526.db2.gz JQAXMIRHPUQOBI-GSVOUGTGSA-N 2 2 99.137 -0.716 10 0 ABAELP NC(=[NH2+])c1nccnc1C(N)=[NH2+] 1444911 169140743 /nfs/dbraw/zinc/14/07/43/169140743.db2.gz SNGDYDZTMIQIBB-UHFFFAOYSA-N 2 2 164.172 -0.955 10 0 ABAELP [NH2+]=CNC=[NH2+] 39274696 169144012 /nfs/dbraw/zinc/14/40/12/169144012.db2.gz HLSFBFYQBSVXBS-UHFFFAOYSA-N 2 2 71.083 -0.210 10 0 ABAELP NC(=O)C1([N@@H+]2CCC[NH2+]CC2)CCC1 37943939 169146955 /nfs/dbraw/zinc/14/69/55/169146955.db2.gz DSJDPESYPOIOJC-UHFFFAOYSA-N 2 2 197.282 -0.310 10 0 ABAELP NC(=O)C1([N@H+]2CCC[NH2+]CC2)CCC1 37943939 169146956 /nfs/dbraw/zinc/14/69/56/169146956.db2.gz DSJDPESYPOIOJC-UHFFFAOYSA-N 2 2 197.282 -0.310 10 0 ABAELP NC(=O)CC[NH2+][C@H]1CCC[NH2+]C1 43325576 169148943 /nfs/dbraw/zinc/14/89/43/169148943.db2.gz LKTNBUZDRNPAHW-ZETCQYMHSA-N 2 2 171.244 -0.797 10 0 ABAELP NC(=O)CC[NH2+]CC[NH+]1CCCC1 48298923 169149885 /nfs/dbraw/zinc/14/98/85/169149885.db2.gz MDHMZNHQGXHUOU-UHFFFAOYSA-N 2 2 185.271 -0.453 10 0 ABAELP NC(=O)CC[NH2+][C@@H]1CCC[NH2+]C1 43325578 169150081 /nfs/dbraw/zinc/15/00/81/169150081.db2.gz LKTNBUZDRNPAHW-SSDOTTSWSA-N 2 2 171.244 -0.797 10 0 ABAELP NC(=O)C[NH2+]CCCn1cc[nH+]c1 42211985 169151117 /nfs/dbraw/zinc/15/11/17/169151117.db2.gz LIGFAOGTCPQIES-UHFFFAOYSA-N 2 2 182.227 -0.652 10 0 ABAELP NC(=O)C[NH2+]CCCCn1cc[nH+]c1 45107283 169151164 /nfs/dbraw/zinc/15/11/64/169151164.db2.gz UHBWLMIBHSXRPK-UHFFFAOYSA-N 2 2 196.254 -0.262 10 0 ABAELP NC(=O)C[C@@H]([NH3+])c1c[nH+]ccc1N 44255911 169153049 /nfs/dbraw/zinc/15/30/49/169153049.db2.gz VPVLYLQCYAVENH-SSDOTTSWSA-N 2 2 180.211 -0.461 10 0 ABAELP NC(=O)C[C@H]([NH3+])c1c[nH+]ccc1N 44255914 169155254 /nfs/dbraw/zinc/15/52/54/169155254.db2.gz VPVLYLQCYAVENH-ZETCQYMHSA-N 2 2 180.211 -0.461 10 0 ABAELP NC(=O)[C@@H]([NH3+])CC[NH+]1CCCCC1 62441859 169159157 /nfs/dbraw/zinc/15/91/57/169159157.db2.gz QHHQODOESHINSK-QMMMGPOBSA-N 2 2 185.271 -0.325 10 0 ABAELP NC(=O)[C@@H]([NH3+])CC[NH+]1CCCC1 62439902 169159545 /nfs/dbraw/zinc/15/95/45/169159545.db2.gz NYFLTLHKEVFUBZ-ZETCQYMHSA-N 2 2 171.244 -0.715 10 0 ABAELP NC(=O)[C@@H](C1CC1)[N@@H+]1CCC[NH2+]CC1 48673272 169159583 /nfs/dbraw/zinc/15/95/83/169159583.db2.gz XINBIDCSOVKCEB-SECBINFHSA-N 2 2 197.282 -0.454 10 0 ABAELP NC(=O)[C@@H](C1CC1)[N@H+]1CCC[NH2+]CC1 48673272 169159587 /nfs/dbraw/zinc/15/95/87/169159587.db2.gz XINBIDCSOVKCEB-SECBINFHSA-N 2 2 197.282 -0.454 10 0 ABAELP NC(=O)[C@@H](Cn1cc[nH+]c1)[NH2+]C1CC1 45431628 169159912 /nfs/dbraw/zinc/15/99/12/169159912.db2.gz DCWJWBZYGKYAEE-MRVPVSSYSA-N 2 2 194.238 -0.511 10 0 ABAELP NC(=O)[C@@H]([NH3+])CCn1cc[nH+]c1 62534838 169160188 /nfs/dbraw/zinc/16/01/88/169160188.db2.gz JMUNITZJZINPHE-LURJTMIESA-N 2 2 168.200 -0.914 10 0 ABAELP NC(=O)[C@H]1CCC[N@@H+]1[C@@H]1CCC[C@@H]1[NH3+] 40989063 169162024 /nfs/dbraw/zinc/16/20/24/169162024.db2.gz OZJYFZOGTZQKDF-DJLDLDEBSA-N 2 2 197.282 -0.184 10 0 ABAELP NC(=O)[C@H]1CCC[N@H+]1[C@@H]1CCC[C@@H]1[NH3+] 40989063 169162025 /nfs/dbraw/zinc/16/20/25/169162025.db2.gz OZJYFZOGTZQKDF-DJLDLDEBSA-N 2 2 197.282 -0.184 10 0 ABAELP NC(=O)[C@H]([NH3+])CC[NH+]1CCCCC1 62441862 169162283 /nfs/dbraw/zinc/16/22/83/169162283.db2.gz QHHQODOESHINSK-MRVPVSSYSA-N 2 2 185.271 -0.325 10 0 ABAELP NC(=O)[C@H]([NH3+])CCn1cc[nH+]c1 62534845 169162299 /nfs/dbraw/zinc/16/22/99/169162299.db2.gz JMUNITZJZINPHE-ZCFIWIBFSA-N 2 2 168.200 -0.914 10 0 ABAELP NC(=O)[C@H](Cn1cc[nH+]c1)[NH2+]C1CC1 45431625 169162810 /nfs/dbraw/zinc/16/28/10/169162810.db2.gz DCWJWBZYGKYAEE-QMMMGPOBSA-N 2 2 194.238 -0.511 10 0 ABAELP NC(=O)[C@H](C1CC1)[N@@H+]1CCC[NH2+]CC1 48673270 169162941 /nfs/dbraw/zinc/16/29/41/169162941.db2.gz XINBIDCSOVKCEB-VIFPVBQESA-N 2 2 197.282 -0.454 10 0 ABAELP NC(=O)[C@H](C1CC1)[N@H+]1CCC[NH2+]CC1 48673270 169162944 /nfs/dbraw/zinc/16/29/44/169162944.db2.gz XINBIDCSOVKCEB-VIFPVBQESA-N 2 2 197.282 -0.454 10 0 ABAELP NC(=O)[C@H]([NH3+])CC[NH+]1CCCC1 62439904 169163190 /nfs/dbraw/zinc/16/31/90/169163190.db2.gz NYFLTLHKEVFUBZ-SSDOTTSWSA-N 2 2 171.244 -0.715 10 0 ABAELP NC1=[NH+]C[C@@H](C[NH+]2CCOCC2)O1 5600089 169170523 /nfs/dbraw/zinc/17/05/23/169170523.db2.gz YCRRUOJUYLAPSS-ZETCQYMHSA-N 2 2 185.227 -0.968 10 0 ABAELP [NH2+]=C1NC=C[C@@H]2[NH+]=CN[C@H]12 39132653 169170779 /nfs/dbraw/zinc/17/07/79/169170779.db2.gz KABBHOGXMMTQSA-WHFBIAKZSA-N 2 2 136.158 -0.760 10 0 ABAELP [NH2+]=C1NC=C[C@H]2[NH+]=CN[C@H]12 39132651 169170939 /nfs/dbraw/zinc/17/09/39/169170939.db2.gz KABBHOGXMMTQSA-UHNVWZDZSA-N 2 2 136.158 -0.760 10 0 ABAELP NC1=[NH+]C[C@H](C[NH+]2CCOCC2)O1 1857934 169170947 /nfs/dbraw/zinc/17/09/47/169170947.db2.gz YCRRUOJUYLAPSS-SSDOTTSWSA-N 2 2 185.227 -0.968 10 0 ABAELP [NH2+]=C1NC=C[C@H]2[NH+]=CN[C@@H]12 39132652 169171258 /nfs/dbraw/zinc/17/12/58/169171258.db2.gz KABBHOGXMMTQSA-RFZPGFLSSA-N 2 2 136.158 -0.760 10 0 ABAELP [NH2+]=C1NC=C[C@@H]2[NH+]=CN[C@@H]12 39132654 169171337 /nfs/dbraw/zinc/17/13/37/169171337.db2.gz KABBHOGXMMTQSA-CRCLSJGQSA-N 2 2 136.158 -0.760 10 0 ABAELP [NH3+]CCCC[NH+]1CCS(=O)CC1 49691342 169180373 /nfs/dbraw/zinc/18/03/73/169180373.db2.gz XZFGEHHZAQFDSZ-UHFFFAOYSA-N 2 2 190.312 -0.210 10 0 ABAELP [NH3+]CCCC(=O)NCCc1c[nH+]c[nH]1 34505018 169181272 /nfs/dbraw/zinc/18/12/72/169181272.db2.gz HXYUWNUJDSMLIE-UHFFFAOYSA-N 2 2 196.254 -0.193 10 0 ABAELP [NH3+]CCCC(=O)NCCc1c[nH]c[nH+]1 34505018 169181273 /nfs/dbraw/zinc/18/12/73/169181273.db2.gz HXYUWNUJDSMLIE-UHFFFAOYSA-N 2 2 196.254 -0.193 10 0 ABAELP NC(=O)N1CC[NH+](CCC[NH3+])CC1 37037822 169182278 /nfs/dbraw/zinc/18/22/78/169182278.db2.gz WZJIHTPCNAYTPN-UHFFFAOYSA-N 2 2 186.259 -0.969 10 0 ABAELP [NH3+]CCCNC(=O)CCn1cc[nH+]c1 51355032 169183267 /nfs/dbraw/zinc/18/32/67/169183267.db2.gz PYNBIHDVWIXPCO-UHFFFAOYSA-N 2 2 196.254 -0.262 10 0 ABAELP [NH3+]CCC[NH2+]CC(F)(F)CC[NH3+] 26479588 169183536 /nfs/dbraw/zinc/18/35/36/169183536.db2.gz IETGRDVAZYBZCY-UHFFFAOYSA-N 3 2 181.230 -0.091 10 0 ABAELP [NH3+]CCC[NH2+]C1CC[NH2+]CC1 38041465 169183598 /nfs/dbraw/zinc/18/35/98/169183598.db2.gz NEOGNNUOIRLJLX-UHFFFAOYSA-N 3 2 157.261 -0.323 10 0 ABAELP [NH3+]CCC[NH2+]Cc1ncc[nH]1 49715485 169183717 /nfs/dbraw/zinc/18/37/17/169183717.db2.gz FGUDJUFADHOXMV-UHFFFAOYSA-N 2 2 154.217 -0.152 10 0 ABAELP [NH3+]CC[N@H+](CCOCCO)C1CC1 41056982 169186812 /nfs/dbraw/zinc/18/68/12/169186812.db2.gz HTBHYOHIKFBFON-UHFFFAOYSA-N 2 2 188.271 -0.582 10 0 ABAELP [NH3+]CC[N@@H+](CCOCCO)C1CC1 41056982 169186813 /nfs/dbraw/zinc/18/68/13/169186813.db2.gz HTBHYOHIKFBFON-UHFFFAOYSA-N 2 2 188.271 -0.582 10 0 ABAELP [NH3+]CC[NH+]1CCC2(CC1)CC(=O)N2 95077574 169187587 /nfs/dbraw/zinc/18/75/87/169187587.db2.gz MVDWPNQNNYDYGR-UHFFFAOYSA-N 2 2 183.255 -0.700 10 0 ABAELP [NH3+]CCN1CCn2cc[nH+]c2C1 62245592 169188084 /nfs/dbraw/zinc/18/80/84/169188084.db2.gz QUNBWHLBCURQLF-UHFFFAOYSA-N 2 2 166.228 -0.343 10 0 ABAELP [NH3+]CCNCCC[NH+]1CCOCC1 49474588 169189638 /nfs/dbraw/zinc/18/96/38/169189638.db2.gz FMCUXHQOXUJTPJ-UHFFFAOYSA-N 2 2 187.287 -0.743 10 0 ABAELP [NH3+]CC[NH2+]CCCN1CCOCC1 49474588 169189639 /nfs/dbraw/zinc/18/96/39/169189639.db2.gz FMCUXHQOXUJTPJ-UHFFFAOYSA-N 2 2 187.287 -0.743 10 0 ABAELP [NH3+]CC[NH2+]Cc1ccncn1 54789588 169190327 /nfs/dbraw/zinc/19/03/27/169190327.db2.gz FQGQLVQIAKIUIP-UHFFFAOYSA-N 2 2 152.201 -0.475 10 0 ABAELP [NH3+]CC[NH2+]CCCn1cc[nH+]c1 49478629 169190690 /nfs/dbraw/zinc/19/06/90/169190690.db2.gz SGPIWVJLXGSKOT-UHFFFAOYSA-N 3 2 168.244 -0.179 10 0 ABAELP [NH3+]CC[NH2+]Cc1cncnc1 34185801 169190757 /nfs/dbraw/zinc/19/07/57/169190757.db2.gz YJPRLCZYJCCBSP-UHFFFAOYSA-N 2 2 152.201 -0.475 10 0 ABAELP [NH3+]CC[NH2+][C@H]1CCCCNC1=O 50523004 169190850 /nfs/dbraw/zinc/19/08/50/169190850.db2.gz NHURDSMRFPFPTB-ZETCQYMHSA-N 2 2 171.244 -0.797 10 0 ABAELP [NH3+]CC[NH2+]C1CCS(=O)(=O)CC1 37712794 169190905 /nfs/dbraw/zinc/19/09/05/169190905.db2.gz OOPBYBMKCFOYLR-UHFFFAOYSA-N 2 2 192.284 -0.888 10 0 ABAELP [NH3+]CC[NH2+][C@@H]1CCCCNC1=O 50523003 169190966 /nfs/dbraw/zinc/19/09/66/169190966.db2.gz NHURDSMRFPFPTB-SSDOTTSWSA-N 2 2 171.244 -0.797 10 0 ABAELP [NH3+]C[NH+]1CCCC1 39603957 169201490 /nfs/dbraw/zinc/20/14/90/169201490.db2.gz VMPYTOIPVPQDNX-UHFFFAOYSA-N 2 2 100.165 -0.002 10 0 ABAELP [NH3+]C[C@@H]([NH3+])Cn1cc[nH+]c1 19365393 169202329 /nfs/dbraw/zinc/20/23/29/169202329.db2.gz YGGNBDCEDZFKDN-ZCFIWIBFSA-N 3 2 140.190 -0.831 10 0 ABAELP [NH3+]C[C@@H]([NH3+])Cn1ccnc1 19365393 169202331 /nfs/dbraw/zinc/20/23/31/169202331.db2.gz YGGNBDCEDZFKDN-ZCFIWIBFSA-N 2 2 140.190 -0.831 10 0 ABAELP Nc1ncccc1[C@H]([NH3+])C[NH3+] 44470668 169202843 /nfs/dbraw/zinc/20/28/43/169202843.db2.gz 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/nfs/dbraw/zinc/74/67/71/345746771.db2.gz FGVMPGTWHUKWCH-BMNUFHGDSA-N 2 2 182.267 -0.054 10 0 ABAELP O[C@H]1C[NH2+]C[C@@H]1[NH+]1C2CCC1CC2 307005016 345746944 /nfs/dbraw/zinc/74/69/44/345746944.db2.gz FGVMPGTWHUKWCH-QLEHZGMVSA-N 2 2 182.267 -0.054 10 0 ABAELP C[C@H](C(N)=O)[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307006411 345747104 /nfs/dbraw/zinc/74/71/04/345747104.db2.gz FUNOZILBPSWRGG-HBFKVTOISA-N 2 2 183.255 -0.861 10 0 ABAELP C[C@H](C(N)=O)[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307006411 345747106 /nfs/dbraw/zinc/74/71/06/345747106.db2.gz FUNOZILBPSWRGG-HBFKVTOISA-N 2 2 183.255 -0.861 10 0 ABAELP C[C@@H](C(N)=O)[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307006412 345747137 /nfs/dbraw/zinc/74/71/37/345747137.db2.gz FUNOZILBPSWRGG-QBARFFCXSA-N 2 2 183.255 -0.861 10 0 ABAELP C[C@@H](C(N)=O)[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307006412 345747140 /nfs/dbraw/zinc/74/71/40/345747140.db2.gz FUNOZILBPSWRGG-QBARFFCXSA-N 2 2 183.255 -0.861 10 0 ABAELP OC1C[NH+]([C@@H]2CCC[NH2+]CC2)C1 307020303 345758060 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139.202 -0.126 10 0 ABAELP CC1(O)C[NH+](CCC[NH3+])C1 307033332 345767930 /nfs/dbraw/zinc/76/79/30/345767930.db2.gz LUARAKYOXSUJQI-UHFFFAOYSA-N 2 2 144.218 -0.598 10 0 ABAELP CO[C@H]1COCC[C@]1(C[NH3+])[NH+](C)C 307050197 345778586 /nfs/dbraw/zinc/77/85/86/345778586.db2.gz QWIYVGAATYNNSO-DTWKUNHWSA-N 2 2 188.271 -0.319 10 0 ABAELP CO[C@@H]1COCC[C@@]1(C[NH3+])[NH+](C)C 307050196 345778592 /nfs/dbraw/zinc/77/85/92/345778592.db2.gz QWIYVGAATYNNSO-BDAKNGLRSA-N 2 2 188.271 -0.319 10 0 ABAELP CO[C@H]1COCC[C@@]1(C[NH3+])[NH+](C)C 307050198 345778716 /nfs/dbraw/zinc/77/87/16/345778716.db2.gz QWIYVGAATYNNSO-IUCAKERBSA-N 2 2 188.271 -0.319 10 0 ABAELP CO[C@@H]1COCC[C@]1(C[NH3+])[NH+](C)C 307050199 345778697 /nfs/dbraw/zinc/77/86/97/345778697.db2.gz QWIYVGAATYNNSO-RKDXNWHRSA-N 2 2 188.271 -0.319 10 0 ABAELP C1OCC1[NH2+][C@@H]1[C@@H]2C[C@H]3[C@H](C[NH2+][C@H]31)C2 307054133 345781262 /nfs/dbraw/zinc/78/12/62/345781262.db2.gz WQZUXSAAYRPRGC-DLGSQSEFSA-N 2 2 194.278 -0.029 10 0 ABAELP C1OCC1[NH2+][C@@H]1[C@H]2C[C@@H]3C[NH2+][C@@H]1[C@H]3C2 307054134 345781378 /nfs/dbraw/zinc/78/13/78/345781378.db2.gz WQZUXSAAYRPRGC-FZHDAFOHSA-N 2 2 194.278 -0.029 10 0 ABAELP C1OCC1[NH2+][C@@H]1[C@@H]2C[C@@H]3[C@@H]1[NH2+]C[C@@H]3C2 307054136 345781446 /nfs/dbraw/zinc/78/14/46/345781446.db2.gz WQZUXSAAYRPRGC-PBYRXYTMSA-N 2 2 194.278 -0.029 10 0 ABAELP C[C@H]1C[NH+]=C(NCc2c[nH+]c[nH]2)N1 307055697 345782464 /nfs/dbraw/zinc/78/24/64/345782464.db2.gz ACCVITRPSFODQZ-LURJTMIESA-N 2 2 179.227 -0.153 10 0 ABAELP [NH3+]Cc1c[nH+]ccc1N1CC(O)C1 307055781 345782508 /nfs/dbraw/zinc/78/25/08/345782508.db2.gz AJFKZSPUCFQWER-UHFFFAOYSA-N 2 2 179.223 -0.279 10 0 ABAELP C[C@@H]1C[NH+]=C(NCc2c[nH+]c[nH]2)N1 307055699 345782666 /nfs/dbraw/zinc/78/26/66/345782666.db2.gz ACCVITRPSFODQZ-ZCFIWIBFSA-N 2 2 179.227 -0.153 10 0 ABAELP CN1CC[NH+]=C1NCc1c[nH+]c[nH]1 307061697 345787107 /nfs/dbraw/zinc/78/71/07/345787107.db2.gz LGVFINACGMPMKP-UHFFFAOYSA-N 2 2 179.227 -0.199 10 0 ABAELP C[NH2+]C[C@]1([NH2+]C)CCOC1 307062523 345787130 /nfs/dbraw/zinc/78/71/30/345787130.db2.gz GIESRAFJOWCHPV-SSDOTTSWSA-N 2 2 144.218 -0.416 10 0 ABAELP C[NH2+]C[C@@]1([NH2+]C)CCOC1 307062524 345787403 /nfs/dbraw/zinc/78/74/03/345787403.db2.gz GIESRAFJOWCHPV-ZETCQYMHSA-N 2 2 144.218 -0.416 10 0 ABAELP C[NH+]1CC(N2CCC[C@@H]([NH3+])C2=O)C1 307063054 345787591 /nfs/dbraw/zinc/78/75/91/345787591.db2.gz GVANXMYMQCAWIJ-MRVPVSSYSA-N 2 2 183.255 -0.750 10 0 ABAELP C[NH+]1CC(N2CCC[C@H]([NH3+])C2=O)C1 307063057 345787722 /nfs/dbraw/zinc/78/77/22/345787722.db2.gz GVANXMYMQCAWIJ-QMMMGPOBSA-N 2 2 183.255 -0.750 10 0 ABAELP C[C@@H]1C[N@@H+]([C@H](C)CC[NH3+])CC(=O)N1 307064064 345788257 /nfs/dbraw/zinc/78/82/57/345788257.db2.gz HPEXXLBSJPDEFU-HTQZYQBOSA-N 2 2 185.271 -0.456 10 0 ABAELP C[C@@H]1C[N@H+]([C@H](C)CC[NH3+])CC(=O)N1 307064064 345788258 /nfs/dbraw/zinc/78/82/58/345788258.db2.gz HPEXXLBSJPDEFU-HTQZYQBOSA-N 2 2 185.271 -0.456 10 0 ABAELP C[C@H]1C[N@@H+]([C@H](C)CC[NH3+])CC(=O)N1 307064072 345788348 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Cc1nc2n(n1)CC[N@@H+](CCC[NH3+])C2 649413547 410196972 /nfs/dbraw/zinc/19/69/72/410196972.db2.gz ICEOVZDUMIDMQO-UHFFFAOYSA-N 2 2 195.270 -0.249 10 0 ABAELP CC[N@@H+]1CCN(CC[NH+](C)C)C(=O)C1 649687971 410222867 /nfs/dbraw/zinc/22/28/67/410222867.db2.gz MNVZZBRXOVGWKK-UHFFFAOYSA-N 2 2 199.298 -0.288 10 0 ABAELP CC[N@H+]1CCN(CC[NH+](C)C)C(=O)C1 649687971 410222873 /nfs/dbraw/zinc/22/28/73/410222873.db2.gz MNVZZBRXOVGWKK-UHFFFAOYSA-N 2 2 199.298 -0.288 10 0 ABAELP NC(=O)[C@@H]1CC[N@H+]1C[C@H](C[NH3+])C1CC1 757148507 629702671 /nfs/dbraw/zinc/70/26/71/629702671.db2.gz SYGQQPLPXJVUFE-IUCAKERBSA-N 2 2 197.282 -0.469 10 0 ABAELP C[C@@H](C1C[NH2+]C1)[N@H+](C)[C@H](C)C(N)=O 711185847 571909722 /nfs/dbraw/zinc/90/97/22/571909722.db2.gz NDYTXWOQZCXMCF-NKWVEPMBSA-N 2 2 185.271 -0.600 10 0 ABAELP C[C@@H](C1C[NH2+]C1)[N@@H+](C)[C@H](C)C(N)=O 711185847 571909726 /nfs/dbraw/zinc/90/97/26/571909726.db2.gz NDYTXWOQZCXMCF-NKWVEPMBSA-N 2 2 185.271 -0.600 10 0 ABAELP C[NH2+]CC[N@@H+]1CCC[C@@H]1CO 42433515 572016649 /nfs/dbraw/zinc/01/66/49/572016649.db2.gz ZUILUUBSVOTBRO-MRVPVSSYSA-N 2 2 158.245 -0.338 10 0 ABAELP C[NH2+]CC[N@H+]1CCC[C@@H]1CO 42433515 572016651 /nfs/dbraw/zinc/01/66/51/572016651.db2.gz ZUILUUBSVOTBRO-MRVPVSSYSA-N 2 2 158.245 -0.338 10 0 ABAELP COCCC[N@H+](C)[C@H](CO)[C@@H](C)[NH3+] 82987409 572162942 /nfs/dbraw/zinc/16/29/42/572162942.db2.gz TTYSDQKONDCNCH-RKDXNWHRSA-N 2 2 190.287 -0.337 10 0 ABAELP COCCC[N@@H+](C)[C@H](CO)[C@@H](C)[NH3+] 82987409 572162944 /nfs/dbraw/zinc/16/29/44/572162944.db2.gz TTYSDQKONDCNCH-RKDXNWHRSA-N 2 2 190.287 -0.337 10 0 ABAELP COCC[C@@H]([NH3+])[C@H]1C[N@H+](C)CCO1 687702764 572043755 /nfs/dbraw/zinc/04/37/55/572043755.db2.gz XCSZNERYPINMQY-RKDXNWHRSA-N 2 2 188.271 -0.319 10 0 ABAELP COCC[C@@H]([NH3+])[C@H]1C[N@@H+](C)CCO1 687702764 572043756 /nfs/dbraw/zinc/04/37/56/572043756.db2.gz XCSZNERYPINMQY-RKDXNWHRSA-N 2 2 188.271 -0.319 10 0 ABAELP COCC[N@H+](C)C[C@H]([NH3+])COC 82596154 572060198 /nfs/dbraw/zinc/06/01/98/572060198.db2.gz WHFOZAZOGDTGCD-QMMMGPOBSA-N 2 2 176.260 -0.462 10 0 ABAELP COCC[N@@H+](C)C[C@H]([NH3+])COC 82596154 572060201 /nfs/dbraw/zinc/06/02/01/572060201.db2.gz WHFOZAZOGDTGCD-QMMMGPOBSA-N 2 2 176.260 -0.462 10 0 ABAELP [NH3+][C@@H](CCO)C[N@@H+]1CCCOCC1 82988573 572164921 /nfs/dbraw/zinc/16/49/21/572164921.db2.gz MBDCVDRBLLCTQT-VIFPVBQESA-N 2 2 188.271 -0.582 10 0 ABAELP [NH3+][C@@H](CCO)C[N@H+]1CCCOCC1 82988573 572164923 /nfs/dbraw/zinc/16/49/23/572164923.db2.gz MBDCVDRBLLCTQT-VIFPVBQESA-N 2 2 188.271 -0.582 10 0 ABAELP [NH3+][C@H](CO)COCc1[nH]cc[nH+]1 307971015 572879702 /nfs/dbraw/zinc/87/97/02/572879702.db2.gz XQTXNBWZNFCQJX-ZCFIWIBFSA-N 2 2 171.200 -0.754 10 0 ABAELP C[C@H]([NH2+]CC(=O)NC1CC1)[C@@H](C)[NH3+] 308208602 572946470 /nfs/dbraw/zinc/94/64/70/572946470.db2.gz VGQDKLXWXJZPPJ-RQJHMYQMSA-N 2 2 185.271 -0.410 10 0 ABAELP Nc1cc([C@@H]([NH3+])C[NH3+])cnc1N 104674758 573166743 /nfs/dbraw/zinc/16/67/43/573166743.db2.gz SHSNLKTVPZVEAX-LURJTMIESA-N 2 2 167.216 -0.796 10 0 ABAELP CC[C@H]1[NH2+]CCC[NH2+][C@@H]1O 104699819 573200032 /nfs/dbraw/zinc/20/00/32/573200032.db2.gz WUOFOEQBHMBRSY-RNFRBKRXSA-N 2 2 144.218 -0.334 10 0 ABAELP C[NH2+]C1(C)CN(C)CC[N@H+](C)C1 238311915 573200534 /nfs/dbraw/zinc/20/05/34/573200534.db2.gz FFYXAEPKXMQPGT-UHFFFAOYSA-N 2 2 171.288 -0.158 10 0 ABAELP C[NH2+]C1(C)CN(C)CC[N@@H+](C)C1 238311915 573200538 /nfs/dbraw/zinc/20/05/38/573200538.db2.gz FFYXAEPKXMQPGT-UHFFFAOYSA-N 2 2 171.288 -0.158 10 0 ABAELP CC[C@@H]1[NH2+]CCC[NH2+][C@@H]1O 104699823 573200699 /nfs/dbraw/zinc/20/06/99/573200699.db2.gz WUOFOEQBHMBRSY-NKWVEPMBSA-N 2 2 144.218 -0.334 10 0 ABAELP CC(CO)(CO)[NH2+][C@@H]1CCC[NH2+]C1 129030889 573203296 /nfs/dbraw/zinc/20/32/96/573203296.db2.gz XEMATDPNODAMKA-MRVPVSSYSA-N 2 2 188.271 -0.929 10 0 ABAELP CC(CO)(CO)[NH2+][C@H]1CCC[NH2+]C1 129031102 573205855 /nfs/dbraw/zinc/20/58/55/573205855.db2.gz XEMATDPNODAMKA-QMMMGPOBSA-N 2 2 188.271 -0.929 10 0 ABAELP [NH3+]C[C@@H](O)[C@@H]([NH3+])c1ccccn1 259381806 573225435 /nfs/dbraw/zinc/22/54/35/573225435.db2.gz LAERHNGUZHLHKG-SFYZADRCSA-N 2 2 167.212 -0.599 10 0 ABAELP C[N@@H+]1CCC[C@@H]([C@H]([NH3+])C[NH3+])C1 259038897 573224860 /nfs/dbraw/zinc/22/48/60/573224860.db2.gz KKQJRIUJDWEVSZ-HTQZYQBOSA-N 3 2 157.261 -0.386 10 0 ABAELP C[N@H+]1CCC[C@@H]([C@H]([NH3+])C[NH3+])C1 259038897 573224865 /nfs/dbraw/zinc/22/48/65/573224865.db2.gz KKQJRIUJDWEVSZ-HTQZYQBOSA-N 3 2 157.261 -0.386 10 0 ABAELP Cn1c[nH+]cc1C[N@H+](C)C(CO)CO 308520652 573225646 /nfs/dbraw/zinc/22/56/46/573225646.db2.gz XNDNQOLUAVWKIV-UHFFFAOYSA-N 2 2 199.254 -0.795 10 0 ABAELP Cn1c[nH+]cc1C[N@@H+](C)C(CO)CO 308520652 573225650 /nfs/dbraw/zinc/22/56/50/573225650.db2.gz XNDNQOLUAVWKIV-UHFFFAOYSA-N 2 2 199.254 -0.795 10 0 ABAELP C[N@@H+]1C[C@H]([NH3+])C[C@@H](O)C1 238322285 573230239 /nfs/dbraw/zinc/23/02/39/573230239.db2.gz OVULRFOUUXVGLI-PHDIDXHHSA-N 2 2 130.191 -0.990 10 0 ABAELP C[N@H+]1C[C@H]([NH3+])C[C@@H](O)C1 238322285 573230243 /nfs/dbraw/zinc/23/02/43/573230243.db2.gz OVULRFOUUXVGLI-PHDIDXHHSA-N 2 2 130.191 -0.990 10 0 ABAELP CC[C@](C)(C[NH3+])[N@H+](C)CC(N)=O 50091533 573237030 /nfs/dbraw/zinc/23/70/30/573237030.db2.gz YCVLVGJARXNLNR-MRVPVSSYSA-N 2 2 173.260 -0.469 10 0 ABAELP CC[C@](C)(C[NH3+])[N@@H+](C)CC(N)=O 50091533 573237038 /nfs/dbraw/zinc/23/70/38/573237038.db2.gz YCVLVGJARXNLNR-MRVPVSSYSA-N 2 2 173.260 -0.469 10 0 ABAELP C[N@@H+]1CC[C@H]([C@](C)([NH3+])C[NH3+])C1 259048130 573247697 /nfs/dbraw/zinc/24/76/97/573247697.db2.gz LITMOTGMHHPLPF-JGVFFNPUSA-N 3 2 157.261 -0.386 10 0 ABAELP C[N@H+]1CC[C@H]([C@](C)([NH3+])C[NH3+])C1 259048130 573247700 /nfs/dbraw/zinc/24/77/00/573247700.db2.gz LITMOTGMHHPLPF-JGVFFNPUSA-N 3 2 157.261 -0.386 10 0 ABAELP C[C@@H]1COCC[N@@H+]1C[C@](C)(O)C[NH3+] 82905670 573273643 /nfs/dbraw/zinc/27/36/43/573273643.db2.gz DMMZKDXAWQDBDU-RKDXNWHRSA-N 2 2 188.271 -0.583 10 0 ABAELP C[C@@H]1COCC[N@H+]1C[C@](C)(O)C[NH3+] 82905670 573273649 /nfs/dbraw/zinc/27/36/49/573273649.db2.gz DMMZKDXAWQDBDU-RKDXNWHRSA-N 2 2 188.271 -0.583 10 0 ABAELP C[N@@H+]1CC[C@@]2(C[C@@H](O)CC[NH2+]2)C1 238329656 573273849 /nfs/dbraw/zinc/27/38/49/573273849.db2.gz MOKLKFDXPBEKSR-DTWKUNHWSA-N 2 2 170.256 -0.195 10 0 ABAELP C[N@H+]1CC[C@@]2(C[C@@H](O)CC[NH2+]2)C1 238329656 573273855 /nfs/dbraw/zinc/27/38/55/573273855.db2.gz MOKLKFDXPBEKSR-DTWKUNHWSA-N 2 2 170.256 -0.195 10 0 ABAELP C[C@H]([NH3+])C1=C2[NH2+]CCCN2C(=O)C1 105707625 573274899 /nfs/dbraw/zinc/27/48/99/573274899.db2.gz ACYIFBDQQQHRAX-LURJTMIESA-N 2 2 181.239 -0.229 10 0 ABAELP CC(C)[NH2+][C@]1(C(N)=O)CCC[NH2+]C1 86161455 573276490 /nfs/dbraw/zinc/27/64/90/573276490.db2.gz HJXFIVOZPXLGPR-SECBINFHSA-N 2 2 185.271 -0.408 10 0 ABAELP CC[NH2+][C@@]1(C(N)=O)CCC[NH2+]C1 86161460 573276595 /nfs/dbraw/zinc/27/65/95/573276595.db2.gz KNLQYHCBYJQURF-QMMMGPOBSA-N 2 2 171.244 -0.797 10 0 ABAELP CC(C)[NH2+][C@@]1(C(N)=O)CCC[NH2+]C1 86161456 573276807 /nfs/dbraw/zinc/27/68/07/573276807.db2.gz HJXFIVOZPXLGPR-VIFPVBQESA-N 2 2 185.271 -0.408 10 0 ABAELP C[C@H]1C[N@H+](C[C@](C)(O)C[NH3+])CCO1 82915385 573276827 /nfs/dbraw/zinc/27/68/27/573276827.db2.gz YMQFOTVQHGNZPJ-DTWKUNHWSA-N 2 2 188.271 -0.583 10 0 ABAELP C[C@H]1C[N@@H+](C[C@](C)(O)C[NH3+])CCO1 82915385 573276829 /nfs/dbraw/zinc/27/68/29/573276829.db2.gz YMQFOTVQHGNZPJ-DTWKUNHWSA-N 2 2 188.271 -0.583 10 0 ABAELP CC[C@H]1C[NH2+]C[C@@H]2C[N@H+](C)CCN12 74284396 573298624 /nfs/dbraw/zinc/29/86/24/573298624.db2.gz IWIVAEJYTTZOOA-VHSXEESVSA-N 2 2 183.299 -0.016 10 0 ABAELP CC[C@H]1C[NH2+]C[C@@H]2C[N@@H+](C)CCN12 74284396 573298631 /nfs/dbraw/zinc/29/86/31/573298631.db2.gz IWIVAEJYTTZOOA-VHSXEESVSA-N 2 2 183.299 -0.016 10 0 ABAELP CC[C@@H]1C[NH2+]C[C@@H]2C[N@H+](C)CCN12 74284395 573298801 /nfs/dbraw/zinc/29/88/01/573298801.db2.gz IWIVAEJYTTZOOA-NXEZZACHSA-N 2 2 183.299 -0.016 10 0 ABAELP CC[C@@H]1C[NH2+]C[C@@H]2C[N@@H+](C)CCN12 74284395 573298807 /nfs/dbraw/zinc/29/88/07/573298807.db2.gz IWIVAEJYTTZOOA-NXEZZACHSA-N 2 2 183.299 -0.016 10 0 ABAELP CC[C@@H]([NH2+]CCC(=[NH2+])NO)C(N)=O 393583035 573299389 /nfs/dbraw/zinc/29/93/89/573299389.db2.gz HHRGKIIGMZCWKT-RXMQYKEDSA-N 2 2 188.231 -0.814 10 0 ABAELP C[C@@H](O)[C@H](O)C[NH2+]Cc1c[nH+]c[nH]1 717341925 573302404 /nfs/dbraw/zinc/30/24/04/573302404.db2.gz NPSMHYVUDMFGBA-HTRCEHHLSA-N 2 2 185.227 -0.759 10 0 ABAELP CC[C@H]([NH3+])[C@H]1CN(C)CC[NH2+]1 259409167 573302714 /nfs/dbraw/zinc/30/27/14/573302714.db2.gz MECFOCPHPLNROR-JGVFFNPUSA-N 2 2 157.261 -0.373 10 0 ABAELP CC[C@@H]([NH3+])[C@@H]1CN(C)CC[NH2+]1 259409172 573302744 /nfs/dbraw/zinc/30/27/44/573302744.db2.gz MECFOCPHPLNROR-SFYZADRCSA-N 2 2 157.261 -0.373 10 0 ABAELP Cn1cnc(C[NH2+][C@@H]2CC[C@H]([NH3+])C2)n1 236139902 573303534 /nfs/dbraw/zinc/30/35/34/573303534.db2.gz FLJONYVOXHXTMA-JGVFFNPUSA-N 2 2 195.270 -0.216 10 0 ABAELP C[NH2+]C[C@H]1Cc2[nH+]c[nH]c2CN1 86233584 573324439 /nfs/dbraw/zinc/32/44/39/573324439.db2.gz TYUZUBITIVUVBI-ZCFIWIBFSA-N 2 2 166.228 -0.357 10 0 ABAELP C[NH2+]Cc1nnn(-c2cc[nH+]cc2)n1 258630430 573324771 /nfs/dbraw/zinc/32/47/71/573324771.db2.gz PYDMVSOONNFDRZ-UHFFFAOYSA-N 2 2 190.210 -0.223 10 0 ABAELP C[NH2+]C[C@@H]1Cc2[nH+]c[nH]c2CN1 86233582 573324824 /nfs/dbraw/zinc/32/48/24/573324824.db2.gz TYUZUBITIVUVBI-LURJTMIESA-N 2 2 166.228 -0.357 10 0 ABAELP C[NH2+][C@H](c1ccncc1)[C@H]([NH3+])CO 259606768 573324905 /nfs/dbraw/zinc/32/49/05/573324905.db2.gz YHSHBTCKCLVXTI-RKDXNWHRSA-N 2 2 181.239 -0.338 10 0 ABAELP CC[NH2+]C[C@H]([NH3+])[C@@H]1CC[N@H+](C)C1 259418450 573325075 /nfs/dbraw/zinc/32/50/75/573325075.db2.gz OXUCFIPIINSICP-BDAKNGLRSA-N 3 2 171.288 -0.125 10 0 ABAELP CC[NH2+]C[C@H]([NH3+])[C@@H]1CC[N@@H+](C)C1 259418450 573325080 /nfs/dbraw/zinc/32/50/80/573325080.db2.gz OXUCFIPIINSICP-BDAKNGLRSA-N 3 2 171.288 -0.125 10 0 ABAELP C[NH2+][C@@H](c1ccncc1)[C@@H]([NH3+])CO 259606764 573325418 /nfs/dbraw/zinc/32/54/18/573325418.db2.gz YHSHBTCKCLVXTI-IUCAKERBSA-N 2 2 181.239 -0.338 10 0 ABAELP COC(=[NH2+])[C@H]1C[NH2+]CCC1=O 238343465 573326229 /nfs/dbraw/zinc/32/62/29/573326229.db2.gz 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/nfs/dbraw/zinc/50/66/32/1169506632.db2.gz DBRCKYRMJSIWEM-JTQLQIEISA-N 2 2 183.299 -0.158 10 0 ABAELP C[NH+]1CC(CN[C@H]2CC[N@@H+](C)C2)C1 307201794 1169506643 /nfs/dbraw/zinc/50/66/43/1169506643.db2.gz DBRCKYRMJSIWEM-JTQLQIEISA-N 2 2 183.299 -0.158 10 0 ABAELP C[NH+]1CC(CN[C@@H]2CC[N@H+](C)C2)C1 307201796 1169507780 /nfs/dbraw/zinc/50/77/80/1169507780.db2.gz DBRCKYRMJSIWEM-SNVBAGLBSA-N 2 2 183.299 -0.158 10 0 ABAELP C[NH+]1CC(CN[C@@H]2CC[N@@H+](C)C2)C1 307201796 1169507801 /nfs/dbraw/zinc/50/78/01/1169507801.db2.gz DBRCKYRMJSIWEM-SNVBAGLBSA-N 2 2 183.299 -0.158 10 0 ABAELP CCOCCCNC(C[NH3+])C[NH3+] 379361106 1169576452 /nfs/dbraw/zinc/57/64/52/1169576452.db2.gz CBLWKXOTJOHGCF-UHFFFAOYSA-N 2 2 175.276 -0.711 10 0 ABAELP c1ncn(CC[NH2+][C@@H]2CCC[NH2+]C2)n1 381669241 1169597782 /nfs/dbraw/zinc/59/77/82/1169597782.db2.gz HCCPRNOAKIQZCS-SECBINFHSA-N 2 2 195.270 -0.380 10 0 ABAELP c1ncn(CC[NH2+][C@H]2CCC[NH2+]C2)n1 381669243 1169598918 /nfs/dbraw/zinc/59/89/18/1169598918.db2.gz HCCPRNOAKIQZCS-VIFPVBQESA-N 2 2 195.270 -0.380 10 0 ABAELP O=C(NCCn1cc[nH+]c1)[C@@H]1CC[NH2+]1 384832616 1169607359 /nfs/dbraw/zinc/60/73/59/1169607359.db2.gz LOVCDFLJOOMBPP-QMMMGPOBSA-N 2 2 194.238 -0.639 10 0 ABAELP CNC(=O)CC[NH2+][C@H]1CC[C@H](C)[NH2+]C1 399033490 1169669466 /nfs/dbraw/zinc/66/94/66/1169669466.db2.gz NEIKVEBEBOVBHT-IUCAKERBSA-N 2 2 199.298 -0.147 10 0 ABAELP CNC(=O)CC[NH2+][C@@H]1CC[C@@H](C)[NH2+]C1 399033491 1169669477 /nfs/dbraw/zinc/66/94/77/1169669477.db2.gz NEIKVEBEBOVBHT-RKDXNWHRSA-N 2 2 199.298 -0.147 10 0 ABAELP C[C@H]1CC[C@H]([NH2+]C(CO)CO)C[NH2+]1 399138427 1169669606 /nfs/dbraw/zinc/66/96/06/1169669606.db2.gz SRAGMCXKODEBLB-YUMQZZPRSA-N 2 2 188.271 -0.930 10 0 ABAELP C[C@H]1CC[C@H]([NH2+]CCC(N)=O)C[NH2+]1 399076283 1169669686 /nfs/dbraw/zinc/66/96/86/1169669686.db2.gz NZOMKWCNLBSLPR-YUMQZZPRSA-N 2 2 185.271 -0.408 10 0 ABAELP CNC(=O)CC[NH2+][C@@H]1CC[C@H](C)[NH2+]C1 399033489 1169669711 /nfs/dbraw/zinc/66/97/11/1169669711.db2.gz 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NEIKVEBEBOVBHT-BDAKNGLRSA-N 2 2 199.298 -0.147 10 0 ABAELP C[C@@H]1CC[C@H]([NH2+]C(CO)CO)C[NH2+]1 399138426 1169671566 /nfs/dbraw/zinc/67/15/66/1169671566.db2.gz SRAGMCXKODEBLB-SFYZADRCSA-N 2 2 188.271 -0.930 10 0 ABAELP C[C@@H]1CC[C@@H]([NH2+]C[C@@H](O)CO)C[NH2+]1 398998133 1169671851 /nfs/dbraw/zinc/67/18/51/1169671851.db2.gz ALNGBPQEXJRVDK-IWSPIJDZSA-N 2 2 188.271 -0.930 10 0 ABAELP CC(=O)NCC[NH2+][C@@H]1CC[C@H](C)[NH2+]C1 399196561 1169671941 /nfs/dbraw/zinc/67/19/41/1169671941.db2.gz SEAFAVMZYDHYTI-WCBMZHEXSA-N 2 2 199.298 -0.147 10 0 ABAELP C[C@@H]1CC[C@@H]([NH2+]C(CO)CO)C[NH2+]1 399138424 1169672033 /nfs/dbraw/zinc/67/20/33/1169672033.db2.gz SRAGMCXKODEBLB-HTQZYQBOSA-N 2 2 188.271 -0.930 10 0 ABAELP C[C@H]1CC[C@@H]([NH2+]C(CO)CO)C[NH2+]1 399138425 1169672582 /nfs/dbraw/zinc/67/25/82/1169672582.db2.gz SRAGMCXKODEBLB-JGVFFNPUSA-N 2 2 188.271 -0.930 10 0 ABAELP C[C@@H]1CC[C@H]([NH2+]CCC(N)=O)C[NH2+]1 399076282 1169672611 /nfs/dbraw/zinc/67/26/11/1169672611.db2.gz 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2 188.271 -0.583 10 0 ABAELP COC[C@@H](O)C[N@H+]1CC[C@](C)([NH3+])C1 405842045 1169686312 /nfs/dbraw/zinc/68/63/12/1169686312.db2.gz IXBGOWWMWIRGIO-IUCAKERBSA-N 2 2 188.271 -0.583 10 0 ABAELP CCN(C)C(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1 710021758 1169728534 /nfs/dbraw/zinc/72/85/34/1169728534.db2.gz STMVRDLANSDNLQ-MRVPVSSYSA-N 2 2 196.254 -0.242 10 0 ABAELP OCC[N@@H+]1CC[C@@]2(C[NH2+]CCO2)C1 717511759 1169745225 /nfs/dbraw/zinc/74/52/25/1169745225.db2.gz NBWYHILWMQBAJH-SECBINFHSA-N 2 2 186.255 -0.957 10 0 ABAELP OCC[N@H+]1CC[C@@]2(C[NH2+]CCO2)C1 717511759 1169745230 /nfs/dbraw/zinc/74/52/30/1169745230.db2.gz NBWYHILWMQBAJH-SECBINFHSA-N 2 2 186.255 -0.957 10 0 ABAELP OCC[N@@H+]1CC[C@]2(C[NH2+]CCO2)C1 717511760 1169747185 /nfs/dbraw/zinc/74/71/85/1169747185.db2.gz NBWYHILWMQBAJH-VIFPVBQESA-N 2 2 186.255 -0.957 10 0 ABAELP OCC[N@H+]1CC[C@]2(C[NH2+]CCO2)C1 717511760 1169747196 /nfs/dbraw/zinc/74/71/96/1169747196.db2.gz NBWYHILWMQBAJH-VIFPVBQESA-N 2 2 186.255 -0.957 10 0 ABAELP 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572350949 /nfs/dbraw/zinc/35/09/49/572350949.db2.gz AWTNUAIMTXTUST-ZETCQYMHSA-N 2 2 196.254 -0.324 10 0 ABAELP C[NH2+][C@]1(CC(N)=O)CC[N@@H+](C(C)C)C1 83612353 572351086 /nfs/dbraw/zinc/35/10/86/572351086.db2.gz YABWNQZKKDVUPW-JTQLQIEISA-N 2 2 199.298 -0.066 10 0 ABAELP C[NH2+][C@]1(CC(N)=O)CC[N@H+](C(C)C)C1 83612353 572351090 /nfs/dbraw/zinc/35/10/90/572351090.db2.gz YABWNQZKKDVUPW-JTQLQIEISA-N 2 2 199.298 -0.066 10 0 ABAELP CC[NH2+]C1(CC(N)=O)CC[NH+](C)CC1 83614319 572351830 /nfs/dbraw/zinc/35/18/30/572351830.db2.gz RSFKUJVAAHWUEY-UHFFFAOYSA-N 2 2 199.298 -0.064 10 0 ABAELP C[N@@H+]1CC[C@@H](O)[C@@H]1C[NH3+] 76572845 572352301 /nfs/dbraw/zinc/35/23/01/572352301.db2.gz HEPMDMIULUHMJW-NTSWFWBYSA-N 2 2 130.191 -0.990 10 0 ABAELP C[N@H+]1CC[C@@H](O)[C@@H]1C[NH3+] 76572845 572352304 /nfs/dbraw/zinc/35/23/04/572352304.db2.gz HEPMDMIULUHMJW-NTSWFWBYSA-N 2 2 130.191 -0.990 10 0 ABAELP CCC[NH2+][C@@]1(CC(N)=O)CC[N@H+](C)C1 83615094 572352399 /nfs/dbraw/zinc/35/23/99/572352399.db2.gz 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/nfs/dbraw/zinc/35/40/05/572354005.db2.gz KHCOJEHLMJYYJL-SECBINFHSA-N 2 2 185.271 -0.454 10 0 ABAELP C[NH+](C)C[C@@H](C[NH3+])N1CCCC1 76580098 572354395 /nfs/dbraw/zinc/35/43/95/572354395.db2.gz VBZXFCGYIFMNNI-SECBINFHSA-N 2 2 171.288 -0.029 10 0 ABAELP CN(C)C[C@@H](C[NH3+])[NH+]1CCCC1 76580098 572354404 /nfs/dbraw/zinc/35/44/04/572354404.db2.gz VBZXFCGYIFMNNI-SECBINFHSA-N 2 2 171.288 -0.029 10 0 ABAELP C[NH2+]C[C@@H]1C[N@H+](C)CCN1 140954529 572354786 /nfs/dbraw/zinc/35/47/86/572354786.db2.gz FWRHEGIWYLKSPK-SSDOTTSWSA-N 2 2 143.234 -0.891 10 0 ABAELP C[NH2+]C[C@@H]1C[N@@H+](C)CCN1 140954529 572354793 /nfs/dbraw/zinc/35/47/93/572354793.db2.gz FWRHEGIWYLKSPK-SSDOTTSWSA-N 2 2 143.234 -0.891 10 0 ABAELP C[N@@H+]1CCC[C@H](O)[C@@H]1C[NH3+] 76576644 572355279 /nfs/dbraw/zinc/35/52/79/572355279.db2.gz RMKBGDWLFACHHA-BQBZGAKWSA-N 2 2 144.218 -0.600 10 0 ABAELP C[N@H+]1CCC[C@H](O)[C@@H]1C[NH3+] 76576644 572355282 /nfs/dbraw/zinc/35/52/82/572355282.db2.gz RMKBGDWLFACHHA-BQBZGAKWSA-N 2 2 144.218 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572356801 /nfs/dbraw/zinc/35/68/01/572356801.db2.gz RMKBGDWLFACHHA-NKWVEPMBSA-N 2 2 144.218 -0.600 10 0 ABAELP C[N@H+]1CCC[C@@H](O)[C@@H]1C[NH3+] 76576648 572356804 /nfs/dbraw/zinc/35/68/04/572356804.db2.gz RMKBGDWLFACHHA-NKWVEPMBSA-N 2 2 144.218 -0.600 10 0 ABAELP C[NH+](C)C[C@H](C[NH3+])N1CCCC1 76580101 572356976 /nfs/dbraw/zinc/35/69/76/572356976.db2.gz VBZXFCGYIFMNNI-VIFPVBQESA-N 2 2 171.288 -0.029 10 0 ABAELP CN(C)C[C@H](C[NH3+])[NH+]1CCCC1 76580101 572356978 /nfs/dbraw/zinc/35/69/78/572356978.db2.gz VBZXFCGYIFMNNI-VIFPVBQESA-N 2 2 171.288 -0.029 10 0 ABAELP [NH3+]C[C@H]([NH3+])[C@@H](O)[C@@H]1CCCCO1 140975105 572357756 /nfs/dbraw/zinc/35/77/56/572357756.db2.gz BSQZJFGOFALAKI-BIIVOSGPSA-N 2 2 174.244 -0.798 10 0 ABAELP C[NH+](C)[C@H](C[NH3+])CN1CCOCC1 76581300 572358291 /nfs/dbraw/zinc/35/82/91/572358291.db2.gz OYZIHDDUUBSTRL-SECBINFHSA-N 2 2 187.287 -0.793 10 0 ABAELP C[NH+](C)[C@@H](C[NH3+])CN1CCOCC1 76581298 572358713 /nfs/dbraw/zinc/35/87/13/572358713.db2.gz OYZIHDDUUBSTRL-VIFPVBQESA-N 2 2 187.287 -0.793 10 0 ABAELP [NH3+]C[C@H]([NH3+])[C@H](O)[C@@H]1CCCCO1 140975514 572359046 /nfs/dbraw/zinc/35/90/46/572359046.db2.gz BSQZJFGOFALAKI-FXQIFTODSA-N 2 2 174.244 -0.798 10 0 ABAELP CCN1C[C@H](C)[N@H+](C)[C@@H](CC[NH3+])C1=O 250312993 572359496 /nfs/dbraw/zinc/35/94/96/572359496.db2.gz MBKGJBJZUFIKOB-IUCAKERBSA-N 2 2 199.298 -0.114 10 0 ABAELP CCN1C[C@H](C)[N@@H+](C)[C@@H](CC[NH3+])C1=O 250312993 572359499 /nfs/dbraw/zinc/35/94/99/572359499.db2.gz MBKGJBJZUFIKOB-IUCAKERBSA-N 2 2 199.298 -0.114 10 0 ABAELP CCN1C[C@@H](C)[N@H+](C)[C@@H](CC[NH3+])C1=O 250312991 572361012 /nfs/dbraw/zinc/36/10/12/572361012.db2.gz MBKGJBJZUFIKOB-BDAKNGLRSA-N 2 2 199.298 -0.114 10 0 ABAELP CCN1C[C@@H](C)[N@@H+](C)[C@@H](CC[NH3+])C1=O 250312991 572361014 /nfs/dbraw/zinc/36/10/14/572361014.db2.gz MBKGJBJZUFIKOB-BDAKNGLRSA-N 2 2 199.298 -0.114 10 0 ABAELP C[N@@H+]1CCCC[C@@H]1C(=O)C[NH3+] 76591822 572361141 /nfs/dbraw/zinc/36/11/41/572361141.db2.gz HJFIOAFLIKZCPL-SSDOTTSWSA-N 2 2 156.229 -0.002 10 0 ABAELP C[N@H+]1CCCC[C@@H]1C(=O)C[NH3+] 76591822 572361146 /nfs/dbraw/zinc/36/11/46/572361146.db2.gz HJFIOAFLIKZCPL-SSDOTTSWSA-N 2 2 156.229 -0.002 10 0 ABAELP C[N@@H+]1CCCC[C@H]1C(=O)C[NH3+] 76591825 572363735 /nfs/dbraw/zinc/36/37/35/572363735.db2.gz HJFIOAFLIKZCPL-ZETCQYMHSA-N 2 2 156.229 -0.002 10 0 ABAELP C[N@H+]1CCCC[C@H]1C(=O)C[NH3+] 76591825 572363738 /nfs/dbraw/zinc/36/37/38/572363738.db2.gz HJFIOAFLIKZCPL-ZETCQYMHSA-N 2 2 156.229 -0.002 10 0 ABAELP C[N@@H+]1CCCC[C@@H](O)[C@@H]1C[NH3+] 76593111 572364888 /nfs/dbraw/zinc/36/48/88/572364888.db2.gz LNTMDSNXKHKQLQ-JGVFFNPUSA-N 2 2 158.245 -0.210 10 0 ABAELP CN1Cc2c[nH+]cn2C[C@H]1C[NH3+] 76595606 572368391 /nfs/dbraw/zinc/36/83/91/572368391.db2.gz RGCMQWISROVIBS-SSDOTTSWSA-N 2 2 166.228 -0.344 10 0 ABAELP CC[N@@H+](CC[NH3+])[C@H]1COC[C@H]1O 307994692 572372323 /nfs/dbraw/zinc/37/23/23/572372323.db2.gz APPDRGTWUMRCDU-JGVFFNPUSA-N 2 2 174.244 -0.973 10 0 ABAELP C[N@@H+]1CCCC[C@H](O)[C@@H]1C[NH3+] 76593108 572366891 /nfs/dbraw/zinc/36/68/91/572366891.db2.gz LNTMDSNXKHKQLQ-YUMQZZPRSA-N 2 2 158.245 -0.210 10 0 ABAELP C[N@H+]1CCCC[C@H](O)[C@@H]1C[NH3+] 76593108 572366895 /nfs/dbraw/zinc/36/68/95/572366895.db2.gz LNTMDSNXKHKQLQ-YUMQZZPRSA-N 2 2 158.245 -0.210 10 0 ABAELP [NH3+]CCc1[nH]c2c([nH+]1)CCOC2 76596052 572368064 /nfs/dbraw/zinc/36/80/64/572368064.db2.gz COYKWQAQBLNOCU-UHFFFAOYSA-N 2 2 167.212 -0.016 10 0 ABAELP C[C@H]([NH2+]CC[NH+](C)C)[C@@H](C)O 87127193 572369018 /nfs/dbraw/zinc/36/90/18/572369018.db2.gz ZNOSDERXHYJIRG-JGVFFNPUSA-N 2 2 160.261 -0.093 10 0 ABAELP C[C@H](O)[C@H](C)[NH2+]CC[NH+](C)C 87127197 572370012 /nfs/dbraw/zinc/37/00/12/572370012.db2.gz ZNOSDERXHYJIRG-YUMQZZPRSA-N 2 2 160.261 -0.093 10 0 ABAELP C[C@H](O)[C@@H](C)[NH2+]CC[NH+](C)C 87127199 572370349 /nfs/dbraw/zinc/37/03/49/572370349.db2.gz ZNOSDERXHYJIRG-SFYZADRCSA-N 2 2 160.261 -0.093 10 0 ABAELP CN1Cc2c[nH+]cn2C[C@@H]1C[NH3+] 76595604 572370771 /nfs/dbraw/zinc/37/07/71/572370771.db2.gz RGCMQWISROVIBS-ZETCQYMHSA-N 2 2 166.228 -0.344 10 0 ABAELP CNC(=O)C[NH2+]CC(C)(C)[NH2+]C 307995237 572371139 /nfs/dbraw/zinc/37/11/39/572371139.db2.gz BEEQFDOZXNJJCD-UHFFFAOYSA-N 2 2 173.260 -0.680 10 0 ABAELP CC[N@H+](CC[NH3+])[C@H]1COC[C@@H]1O 307994695 572371329 /nfs/dbraw/zinc/37/13/29/572371329.db2.gz APPDRGTWUMRCDU-YUMQZZPRSA-N 2 2 174.244 -0.973 10 0 ABAELP CC[N@@H+](CC[NH3+])[C@H]1COC[C@@H]1O 307994695 572371331 /nfs/dbraw/zinc/37/13/31/572371331.db2.gz APPDRGTWUMRCDU-YUMQZZPRSA-N 2 2 174.244 -0.973 10 0 ABAELP CC[N@H+](CC[NH3+])[C@@H]1COC[C@H]1O 307994690 572372131 /nfs/dbraw/zinc/37/21/31/572372131.db2.gz APPDRGTWUMRCDU-HTQZYQBOSA-N 2 2 174.244 -0.973 10 0 ABAELP CC[N@@H+](CC[NH3+])[C@@H]1COC[C@H]1O 307994690 572372132 /nfs/dbraw/zinc/37/21/32/572372132.db2.gz APPDRGTWUMRCDU-HTQZYQBOSA-N 2 2 174.244 -0.973 10 0 ABAELP CC[N@H+](CC[NH3+])[C@H]1COC[C@H]1O 307994692 572372318 /nfs/dbraw/zinc/37/23/18/572372318.db2.gz APPDRGTWUMRCDU-JGVFFNPUSA-N 2 2 174.244 -0.973 10 0 ABAELP CC[N@H+](CC[NH3+])[C@@H]1COC[C@@H]1O 307994694 572372642 /nfs/dbraw/zinc/37/26/42/572372642.db2.gz APPDRGTWUMRCDU-SFYZADRCSA-N 2 2 174.244 -0.973 10 0 ABAELP CC[N@@H+](CC[NH3+])[C@@H]1COC[C@@H]1O 307994694 572372645 /nfs/dbraw/zinc/37/26/45/572372645.db2.gz APPDRGTWUMRCDU-SFYZADRCSA-N 2 2 174.244 -0.973 10 0 ABAELP Cc1[nH]c([C@H]([NH3+])CC(N)=O)c[nH+]1 44253974 572375864 /nfs/dbraw/zinc/37/58/64/572375864.db2.gz WNQMQIXMEBGFMU-RXMQYKEDSA-N 2 2 168.200 -0.407 10 0 ABAELP NC(=O)C[C@]([NH3+])(/C=C/C[NH3+])C(F)F 307995382 572375925 /nfs/dbraw/zinc/37/59/25/572375925.db2.gz AEQXZEWSICLHBQ-QOHHWTFISA-N 2 2 193.197 -0.661 10 0 ABAELP NC(=O)C[C@@]([NH3+])(/C=C/C[NH3+])C(F)F 307995381 572376145 /nfs/dbraw/zinc/37/61/45/572376145.db2.gz AEQXZEWSICLHBQ-HIXXPVPXSA-N 2 2 193.197 -0.661 10 0 ABAELP Cc1[nH+]c[nH]c1[C@@H]([NH3+])CC(N)=O 44251624 572377125 /nfs/dbraw/zinc/37/71/25/572377125.db2.gz NCQJTPLYWMJRSR-YFKPBYRVSA-N 2 2 168.200 -0.407 10 0 ABAELP C[NH+]1CCC([NH2+]C(CO)CO)CC1 83690524 572377511 /nfs/dbraw/zinc/37/75/11/572377511.db2.gz MZGDXEDKKKZHER-UHFFFAOYSA-N 2 2 188.271 -0.977 10 0 ABAELP Cc1[nH+]c[nH]c1[C@H]([NH3+])CC(N)=O 44251621 572377702 /nfs/dbraw/zinc/37/77/02/572377702.db2.gz NCQJTPLYWMJRSR-RXMQYKEDSA-N 2 2 168.200 -0.407 10 0 ABAELP Cc1[nH]c([C@@H]([NH3+])CC(N)=O)c[nH+]1 44253977 572377839 /nfs/dbraw/zinc/37/78/39/572377839.db2.gz WNQMQIXMEBGFMU-YFKPBYRVSA-N 2 2 168.200 -0.407 10 0 ABAELP Cc1[nH]c(C[NH2+]C(CO)CO)c[nH+]1 83692738 572378374 /nfs/dbraw/zinc/37/83/74/572378374.db2.gz KBBZKAUFVXZUDN-UHFFFAOYSA-N 2 2 185.227 -0.839 10 0 ABAELP C[NH2+]C[C@H](O)CCn1cc[nH+]c1 308002954 572378612 /nfs/dbraw/zinc/37/86/12/572378612.db2.gz BSWDBPCTSPWJIR-MRVPVSSYSA-N 2 2 169.228 -0.147 10 0 ABAELP C[NH2+]C[C@@H](O)CCn1cc[nH+]c1 308002955 572379013 /nfs/dbraw/zinc/37/90/13/572379013.db2.gz BSWDBPCTSPWJIR-QMMMGPOBSA-N 2 2 169.228 -0.147 10 0 ABAELP [NH3+]Cc1cc(NC(CO)CO)cc[nH+]1 83696090 572381468 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ABAELP O=C1OCC[C@H]1[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 88301005 572387396 /nfs/dbraw/zinc/38/73/96/572387396.db2.gz IOXWESZIDLTXON-IWSPIJDZSA-N 2 2 196.250 -0.547 10 0 ABAELP [NH3+]C[C@H]([NH2+]CCO)c1cccnc1 83758167 572393155 /nfs/dbraw/zinc/39/31/55/572393155.db2.gz FFZOICSHJIVVSB-VIFPVBQESA-N 2 2 181.239 -0.337 10 0 ABAELP [NH3+][C@@H]1CC[N@@H+]2CC[S@@](=O)C[C@H]12 76600579 572393513 /nfs/dbraw/zinc/39/35/13/572393513.db2.gz PKLWMVTXUAPFAR-AMXGMDGSSA-N 2 2 174.269 -0.850 10 0 ABAELP [NH3+][C@@H]1CC[N@H+]2CC[S@@](=O)C[C@H]12 76600579 572393519 /nfs/dbraw/zinc/39/35/19/572393519.db2.gz PKLWMVTXUAPFAR-AMXGMDGSSA-N 2 2 174.269 -0.850 10 0 ABAELP [NH3+]C[C@]1([NH2+]CCO)CCN(C2CC2)C1 83758089 572393863 /nfs/dbraw/zinc/39/38/63/572393863.db2.gz FSGCVVSSEVKBSS-SNVBAGLBSA-N 2 2 199.298 -0.866 10 0 ABAELP [NH3+]C[C@]1(NCCO)CC[N@@H+](C2CC2)C1 83758089 572393866 /nfs/dbraw/zinc/39/38/66/572393866.db2.gz FSGCVVSSEVKBSS-SNVBAGLBSA-N 2 2 199.298 -0.866 10 0 ABAELP [NH3+]C[C@]1(NCCO)CC[N@H+](C2CC2)C1 83758089 572393870 /nfs/dbraw/zinc/39/38/70/572393870.db2.gz FSGCVVSSEVKBSS-SNVBAGLBSA-N 2 2 199.298 -0.866 10 0 ABAELP [NH3+]C[C@@H]([NH2+]CCO)c1cccnc1 83758166 572395089 /nfs/dbraw/zinc/39/50/89/572395089.db2.gz FFZOICSHJIVVSB-SECBINFHSA-N 2 2 181.239 -0.337 10 0 ABAELP [NH3+]C[C@@]1([NH2+]CCO)CCN(C2CC2)C1 83758088 572395112 /nfs/dbraw/zinc/39/51/12/572395112.db2.gz FSGCVVSSEVKBSS-JTQLQIEISA-N 2 2 199.298 -0.866 10 0 ABAELP [NH3+]C[C@@]1(NCCO)CC[N@@H+](C2CC2)C1 83758088 572395116 /nfs/dbraw/zinc/39/51/16/572395116.db2.gz FSGCVVSSEVKBSS-JTQLQIEISA-N 2 2 199.298 -0.866 10 0 ABAELP [NH3+]C[C@@]1(NCCO)CC[N@H+](C2CC2)C1 83758088 572395119 /nfs/dbraw/zinc/39/51/19/572395119.db2.gz FSGCVVSSEVKBSS-JTQLQIEISA-N 2 2 199.298 -0.866 10 0 ABAELP C/C=C\C[N@@H+]1CC[NH2+]C[C@H](O)C1 308008653 572395869 /nfs/dbraw/zinc/39/58/69/572395869.db2.gz FDVPVFWWYKPTJN-XADBCAIWSA-N 2 2 170.256 -0.171 10 0 ABAELP C/C=C\C[N@@H+]1CC[NH2+]C[C@@H](O)C1 308008648 572395799 /nfs/dbraw/zinc/39/57/99/572395799.db2.gz 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/nfs/dbraw/zinc/49/01/70/572490170.db2.gz LIUWFVGYPVUEMY-HLTSFMKQSA-N 2 2 170.256 -0.339 10 0 ABAELP C[N@@H+]1C[C@H](O)[C@@H]2CCC[NH2+][C@H]2C1 250606291 572490460 /nfs/dbraw/zinc/49/04/60/572490460.db2.gz LIUWFVGYPVUEMY-VGMNWLOBSA-N 2 2 170.256 -0.339 10 0 ABAELP C[N@H+]1C[C@H](O)[C@@H]2CCC[NH2+][C@H]2C1 250606291 572490464 /nfs/dbraw/zinc/49/04/64/572490464.db2.gz LIUWFVGYPVUEMY-VGMNWLOBSA-N 2 2 170.256 -0.339 10 0 ABAELP C[C@H](C[NH+](C)C)[NH2+]C[C@H]1CNC(=O)C1 713964964 572490613 /nfs/dbraw/zinc/49/06/13/572490613.db2.gz WDCYUVQQMWNVOS-BDAKNGLRSA-N 2 2 199.298 -0.338 10 0 ABAELP C[N@H+]1CCCC[C@@H](O)[C@H]1C[NH3+] 250607096 572490996 /nfs/dbraw/zinc/49/09/96/572490996.db2.gz LNTMDSNXKHKQLQ-HTQZYQBOSA-N 2 2 158.245 -0.210 10 0 ABAELP C[N@@H+]1CCCC[C@@H](O)[C@H]1C[NH3+] 250607096 572490994 /nfs/dbraw/zinc/49/09/94/572490994.db2.gz LNTMDSNXKHKQLQ-HTQZYQBOSA-N 2 2 158.245 -0.210 10 0 ABAELP C[C@@H](C[NH+](C)C)[NH2+]C[C@H]1CNC(=O)C1 713964972 572491972 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188.296 -0.460 10 0 ABAELP C[N@H+](CCO)[C@]1(C[NH3+])CCSC1 74273777 572534462 /nfs/dbraw/zinc/53/44/62/572534462.db2.gz NIRGSFCNTDILCV-QMMMGPOBSA-N 2 2 190.312 -0.255 10 0 ABAELP C[N@@H+](CCO)[C@]1(C[NH3+])CCSC1 74273777 572534466 /nfs/dbraw/zinc/53/44/66/572534466.db2.gz NIRGSFCNTDILCV-QMMMGPOBSA-N 2 2 190.312 -0.255 10 0 ABAELP CC[C@@H](C)[NH2+]CC[NH2+]CCO 238293894 572534542 /nfs/dbraw/zinc/53/45/42/572534542.db2.gz SLVUQSWRXYLMDS-MRVPVSSYSA-N 2 2 160.261 -0.044 10 0 ABAELP [NH3+][C@@H]1CC[N@@H+]2CC[S@](=O)C[C@H]2C1 250807757 572535263 /nfs/dbraw/zinc/53/52/63/572535263.db2.gz CULHVUMNNXXNKG-RWYTXXIDSA-N 2 2 188.296 -0.460 10 0 ABAELP [NH3+][C@@H]1CC[N@H+]2CC[S@](=O)C[C@H]2C1 250807757 572535264 /nfs/dbraw/zinc/53/52/64/572535264.db2.gz CULHVUMNNXXNKG-RWYTXXIDSA-N 2 2 188.296 -0.460 10 0 ABAELP [NH3+][C@@H](CO)C[N@@H+]1CCCC[C@H]1CO 250803044 572534969 /nfs/dbraw/zinc/53/49/69/572534969.db2.gz BWGRXNWCLVLTFG-BDAKNGLRSA-N 2 2 188.271 -0.847 10 0 ABAELP [NH3+][C@@H](CO)C[N@H+]1CCCC[C@H]1CO 250803044 572534970 /nfs/dbraw/zinc/53/49/70/572534970.db2.gz BWGRXNWCLVLTFG-BDAKNGLRSA-N 2 2 188.271 -0.847 10 0 ABAELP C[NH2+][C@@H]1C[N@H+](C)CC[C@H]1C(N)=O 250785375 572535001 /nfs/dbraw/zinc/53/50/01/572535001.db2.gz ZFYXAUOIZZVTEA-RNFRBKRXSA-N 2 2 171.244 -0.989 10 0 ABAELP C[NH2+][C@@H]1C[N@@H+](C)CC[C@H]1C(N)=O 250785375 572535002 /nfs/dbraw/zinc/53/50/02/572535002.db2.gz ZFYXAUOIZZVTEA-RNFRBKRXSA-N 2 2 171.244 -0.989 10 0 ABAELP CC(C)[NH2+][C@H]1C[N@H+](C)C[C@H]1CO 250778314 572535230 /nfs/dbraw/zinc/53/52/30/572535230.db2.gz VVNJIOLPJJKPAN-IUCAKERBSA-N 2 2 172.272 -0.093 10 0 ABAELP CC(C)[NH2+][C@H]1C[N@@H+](C)C[C@H]1CO 250778314 572535233 /nfs/dbraw/zinc/53/52/33/572535233.db2.gz VVNJIOLPJJKPAN-IUCAKERBSA-N 2 2 172.272 -0.093 10 0 ABAELP CC(C)[NH2+][C@@H]1C[N@H+](C)C[C@H]1CO 250778313 572535944 /nfs/dbraw/zinc/53/59/44/572535944.db2.gz VVNJIOLPJJKPAN-DTWKUNHWSA-N 2 2 172.272 -0.093 10 0 ABAELP CC(C)[NH2+][C@@H]1C[N@@H+](C)C[C@H]1CO 250778313 572535947 /nfs/dbraw/zinc/53/59/47/572535947.db2.gz VVNJIOLPJJKPAN-DTWKUNHWSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@@H](C[NH3+])[NH2+]CC[S@](C)=O 235132077 572536060 /nfs/dbraw/zinc/53/60/60/572536060.db2.gz NHYSWCVNJOAPTE-WKEGUHRASA-N 2 2 164.274 -0.698 10 0 ABAELP CC(C)[C@](C)([NH2+]CC[NH3+])C(N)=O 308058080 572540856 /nfs/dbraw/zinc/54/08/56/572540856.db2.gz VGEQXRFJKKEQLA-QMMMGPOBSA-N 2 2 173.260 -0.565 10 0 ABAELP CC(C)[C@@](C)([NH2+]CC[NH3+])C(N)=O 308058079 572540927 /nfs/dbraw/zinc/54/09/27/572540927.db2.gz VGEQXRFJKKEQLA-MRVPVSSYSA-N 2 2 173.260 -0.565 10 0 ABAELP O=C(NCCc1c[nH]c[nH+]1)C1C[NH2+]C1 84412838 572544623 /nfs/dbraw/zinc/54/46/23/572544623.db2.gz UZCPSAGWKDLYFZ-UHFFFAOYSA-N 2 2 194.238 -0.712 10 0 ABAELP O=C(NCCc1c[nH+]c[nH]1)C1C[NH2+]C1 84412838 572544615 /nfs/dbraw/zinc/54/46/15/572544615.db2.gz UZCPSAGWKDLYFZ-UHFFFAOYSA-N 2 2 194.238 -0.712 10 0 ABAELP C[C@@H](C[NH3+])NCc1[nH]cc[nH+]1 235140432 572545093 /nfs/dbraw/zinc/54/50/93/572545093.db2.gz 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C[N@H+](Cc1cn(CC[NH3+])nn1)C1CC1 84378875 572547143 /nfs/dbraw/zinc/54/71/43/572547143.db2.gz GEPHCVSCYSKYSJ-UHFFFAOYSA-N 2 2 195.270 -0.169 10 0 ABAELP C[N@@H+](Cc1cn(CC[NH3+])nn1)C1CC1 84378875 572547145 /nfs/dbraw/zinc/54/71/45/572547145.db2.gz GEPHCVSCYSKYSJ-UHFFFAOYSA-N 2 2 195.270 -0.169 10 0 ABAELP C[C@@H](C[NH3+])[NH2+][C@@H]1CCCCNC1=O 235147665 572547207 /nfs/dbraw/zinc/54/72/07/572547207.db2.gz JWJLORDEUKMIQB-JGVFFNPUSA-N 2 2 185.271 -0.408 10 0 ABAELP CC[C@H](O)[NH2+]CC[NH2+][C@H](CC)CO 238309380 572547557 /nfs/dbraw/zinc/54/75/57/572547557.db2.gz PGXBEEXGYCUZFD-BDAKNGLRSA-N 2 2 190.287 -0.335 10 0 ABAELP c1cn(CCNC2C[NH2+]C2)c[nH+]1 84418549 572548208 /nfs/dbraw/zinc/54/82/08/572548208.db2.gz KQJNFVGVCLSQSH-UHFFFAOYSA-N 2 2 166.228 -0.556 10 0 ABAELP CCN(C)c1[nH]c([C@@H](O)C[NH3+])c[nH+]1 74283310 572548269 /nfs/dbraw/zinc/54/82/69/572548269.db2.gz UDSCAXZCJRXSHB-ZETCQYMHSA-N 2 2 184.243 -0.142 10 0 ABAELP c1[nH]cc(CCNC2C[NH2+]C2)[nH+]1 84419115 572548277 /nfs/dbraw/zinc/54/82/77/572548277.db2.gz CGWZYXGBNVNJRU-UHFFFAOYSA-N 2 2 166.228 -0.486 10 0 ABAELP c1[nH]c(CCNC2C[NH2+]C2)c[nH+]1 84419115 572548279 /nfs/dbraw/zinc/54/82/79/572548279.db2.gz CGWZYXGBNVNJRU-UHFFFAOYSA-N 2 2 166.228 -0.486 10 0 ABAELP CCn1c[nH+]c(N)c1[C@H](O)C[NH2+]C 74283302 572548424 /nfs/dbraw/zinc/54/84/24/572548424.db2.gz SGNSLTKODULKCK-ZCFIWIBFSA-N 2 2 184.243 -0.262 10 0 ABAELP CCC(=O)N[C@@H]1C[N@H+](C)CC[C@H]1[NH3+] 251225337 572548553 /nfs/dbraw/zinc/54/85/53/572548553.db2.gz OLQLJGOWTXZYSV-HTQZYQBOSA-N 2 2 185.271 -0.456 10 0 ABAELP CCC(=O)N[C@@H]1C[N@@H+](C)CC[C@H]1[NH3+] 251225337 572548558 /nfs/dbraw/zinc/54/85/58/572548558.db2.gz OLQLJGOWTXZYSV-HTQZYQBOSA-N 2 2 185.271 -0.456 10 0 ABAELP C[C@@H](Cn1cc[nH+]c1)NC1C[NH2+]C1 84418167 572548568 /nfs/dbraw/zinc/54/85/68/572548568.db2.gz QKDUWDYVJBXFGT-QMMMGPOBSA-N 2 2 180.255 -0.167 10 0 ABAELP CC[C@H](O)[NH2+]CC[NH2+][C@@H](CC)CO 238309369 572548973 /nfs/dbraw/zinc/54/89/73/572548973.db2.gz 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/nfs/dbraw/zinc/55/50/56/572555056.db2.gz NUDSMLLDAPUKTJ-QMMMGPOBSA-N 2 2 185.271 -0.284 10 0 ABAELP C[NH+](C)CC[NH2+]CC1CC(O)C1 84449298 572555873 /nfs/dbraw/zinc/55/58/73/572555873.db2.gz DXEPJMQTPYTZHN-UHFFFAOYSA-N 2 2 172.272 -0.092 10 0 ABAELP C1CN2CC[N@@H+](C3CC3)C[C@@H]2C[NH2+]1 251280789 572556711 /nfs/dbraw/zinc/55/67/11/572556711.db2.gz MQRZSHIWWZTGDW-JTQLQIEISA-N 2 2 181.283 -0.262 10 0 ABAELP C1CN2CC[N@H+](C3CC3)C[C@@H]2C[NH2+]1 251280789 572556713 /nfs/dbraw/zinc/55/67/13/572556713.db2.gz MQRZSHIWWZTGDW-JTQLQIEISA-N 2 2 181.283 -0.262 10 0 ABAELP C[NH2+]CC[N@H+](C)CC1CC(O)C1 84452874 572557629 /nfs/dbraw/zinc/55/76/29/572557629.db2.gz NYRPSKRLXKPSDF-UHFFFAOYSA-N 2 2 172.272 -0.092 10 0 ABAELP C[NH2+]CC[N@@H+](C)CC1CC(O)C1 84452874 572557634 /nfs/dbraw/zinc/55/76/34/572557634.db2.gz NYRPSKRLXKPSDF-UHFFFAOYSA-N 2 2 172.272 -0.092 10 0 ABAELP C[N@@H+](CC(N)=[NH2+])CC1CC(O)C1 84452097 572559999 /nfs/dbraw/zinc/55/99/99/572559999.db2.gz MWUSUHVNGOFBNA-UHFFFAOYSA-N 2 2 171.244 -0.375 10 0 ABAELP C[N@H+](CC(N)=[NH2+])CC1CC(O)C1 84452097 572560004 /nfs/dbraw/zinc/56/00/04/572560004.db2.gz MWUSUHVNGOFBNA-UHFFFAOYSA-N 2 2 171.244 -0.375 10 0 ABAELP CC(C)[N@@H+]1CC[C@@]([NH3+])(CO)C1 45660361 572561058 /nfs/dbraw/zinc/56/10/58/572561058.db2.gz JMBXFZLCQOMDIM-QMMMGPOBSA-N 2 2 158.245 -0.210 10 0 ABAELP CC(C)[N@H+]1CC[C@@]([NH3+])(CO)C1 45660361 572561065 /nfs/dbraw/zinc/56/10/65/572561065.db2.gz JMBXFZLCQOMDIM-QMMMGPOBSA-N 2 2 158.245 -0.210 10 0 ABAELP CC(C)[N@H+]1CC[C@H]([NH2+]CCC(N)=O)C1 84517962 572564804 /nfs/dbraw/zinc/56/48/04/572564804.db2.gz FQSVIRMAPSHCMT-VIFPVBQESA-N 2 2 199.298 -0.066 10 0 ABAELP CNC(=O)CC[NH2+]CC[NH+](C)C 84503187 572564556 /nfs/dbraw/zinc/56/45/56/572564556.db2.gz CBKYTVPYAWFHOH-UHFFFAOYSA-N 2 2 173.260 -0.726 10 0 ABAELP CC(C)[N@@H+]1CC[C@]([NH3+])(CO)C1 45660359 572564750 /nfs/dbraw/zinc/56/47/50/572564750.db2.gz JMBXFZLCQOMDIM-MRVPVSSYSA-N 2 2 158.245 -0.210 10 0 ABAELP CC(C)[N@H+]1CC[C@]([NH3+])(CO)C1 45660359 572564755 /nfs/dbraw/zinc/56/47/55/572564755.db2.gz JMBXFZLCQOMDIM-MRVPVSSYSA-N 2 2 158.245 -0.210 10 0 ABAELP CC(C)[N@@H+]1CC[C@H]([NH2+]CCC(N)=O)C1 84517962 572564799 /nfs/dbraw/zinc/56/47/99/572564799.db2.gz FQSVIRMAPSHCMT-VIFPVBQESA-N 2 2 199.298 -0.066 10 0 ABAELP CC[C@H](C)[N@@H+]1CC(=O)N[C@H](C[NH3+])C1 251528209 572564950 /nfs/dbraw/zinc/56/49/50/572564950.db2.gz AOMYLMILYXJWEX-JGVFFNPUSA-N 2 2 185.271 -0.456 10 0 ABAELP C[NH2+]Cc1nnc(C[NH+](C)C)o1 238333214 572565665 /nfs/dbraw/zinc/56/56/65/572565665.db2.gz SLBNAMATYBTVOV-UHFFFAOYSA-N 2 2 170.216 -0.149 10 0 ABAELP [NH3+][C@H]1C[N@@H+](C2CC2)CC[C@H]1CO 251543631 572565843 /nfs/dbraw/zinc/56/58/43/572565843.db2.gz YMUMEVZLCCOQKH-CBAPKCEASA-N 2 2 170.256 -0.210 10 0 ABAELP [NH3+][C@H]1C[N@H+](C2CC2)CC[C@H]1CO 251543631 572565848 /nfs/dbraw/zinc/56/58/48/572565848.db2.gz YMUMEVZLCCOQKH-CBAPKCEASA-N 2 2 170.256 -0.210 10 0 ABAELP C[NH2+]Cc1nnc([C@H]([NH3+])COC)o1 238333455 572566541 /nfs/dbraw/zinc/56/65/41/572566541.db2.gz KMVMOKQKNZQTGH-RXMQYKEDSA-N 2 2 186.215 -0.565 10 0 ABAELP C[NH2+]Cc1nnc([C@@H]([NH3+])[C@H](C)O)o1 238333333 572567689 /nfs/dbraw/zinc/56/76/89/572567689.db2.gz BFYDYSOGXZMNBD-NJGYIYPDSA-N 2 2 186.215 -0.830 10 0 ABAELP CC[C@H](CC[NH3+])[N@@H+]1CCNC(=O)[C@@H]1C 84691217 572567973 /nfs/dbraw/zinc/56/79/73/572567973.db2.gz AACKQASUTKGATD-DTWKUNHWSA-N 2 2 199.298 -0.066 10 0 ABAELP CC[C@H](CC[NH3+])[N@H+]1CCNC(=O)[C@@H]1C 84691217 572567975 /nfs/dbraw/zinc/56/79/75/572567975.db2.gz AACKQASUTKGATD-DTWKUNHWSA-N 2 2 199.298 -0.066 10 0 ABAELP [NH3+][C@H]1C[N@H+](C2CC2)CC[C@@H]1CO 251543622 572568452 /nfs/dbraw/zinc/56/84/52/572568452.db2.gz YMUMEVZLCCOQKH-APPZFPTMSA-N 2 2 170.256 -0.210 10 0 ABAELP [NH3+][C@H]1C[N@@H+](C2CC2)CC[C@@H]1CO 251543622 572568447 /nfs/dbraw/zinc/56/84/47/572568447.db2.gz YMUMEVZLCCOQKH-APPZFPTMSA-N 2 2 170.256 -0.210 10 0 ABAELP CC[C@@H](C)[N@@H+]1CC(=O)N[C@H](C[NH3+])C1 251528199 572568927 /nfs/dbraw/zinc/56/89/27/572568927.db2.gz AOMYLMILYXJWEX-HTQZYQBOSA-N 2 2 185.271 -0.456 10 0 ABAELP C[NH2+]Cc1nnc([C@H]([NH3+])[C@@H](C)O)o1 238333488 572569751 /nfs/dbraw/zinc/56/97/51/572569751.db2.gz BFYDYSOGXZMNBD-INEUFUBQSA-N 2 2 186.215 -0.830 10 0 ABAELP CC[C@@H](CC[NH3+])[N@@H+]1CCNC(=O)[C@@H]1C 84691215 572570101 /nfs/dbraw/zinc/57/01/01/572570101.db2.gz AACKQASUTKGATD-IUCAKERBSA-N 2 2 199.298 -0.066 10 0 ABAELP CC[C@@H](CC[NH3+])[N@H+]1CCNC(=O)[C@@H]1C 84691215 572570107 /nfs/dbraw/zinc/57/01/07/572570107.db2.gz AACKQASUTKGATD-IUCAKERBSA-N 2 2 199.298 -0.066 10 0 ABAELP C[C@H](O)[C@H]1C[C@@H]([NH3+])C[N@H+](CCO)C1 251455499 572571964 /nfs/dbraw/zinc/57/19/64/572571964.db2.gz CCWOVOMTDKGYRQ-XHNCKOQMSA-N 2 2 188.271 -0.991 10 0 ABAELP C[C@H](O)[C@H]1C[C@@H]([NH3+])C[N@@H+](CCO)C1 251455499 572571969 /nfs/dbraw/zinc/57/19/69/572571969.db2.gz CCWOVOMTDKGYRQ-XHNCKOQMSA-N 2 2 188.271 -0.991 10 0 ABAELP C[NH2+][C@@H]1C[C@@H]([C@H](C)O)C[N@H+](C)C1 251460534 572573175 /nfs/dbraw/zinc/57/31/75/572573175.db2.gz CRDNRCBGIWCLCC-DJLDLDEBSA-N 2 2 172.272 -0.093 10 0 ABAELP C[NH2+][C@@H]1C[C@@H]([C@H](C)O)C[N@@H+](C)C1 251460534 572573177 /nfs/dbraw/zinc/57/31/77/572573177.db2.gz CRDNRCBGIWCLCC-DJLDLDEBSA-N 2 2 172.272 -0.093 10 0 ABAELP C[NH2+][C@@H](C)c1nnc([C@@H]([NH3+])CO)o1 238336906 572575032 /nfs/dbraw/zinc/57/50/32/572575032.db2.gz YWQCYIDTZMLKLF-WHFBIAKZSA-N 2 2 186.215 -0.658 10 0 ABAELP C[NH2+][C@@H]1C[C@@H]([C@@H](C)O)C[N@H+](C)C1 251460537 572575048 /nfs/dbraw/zinc/57/50/48/572575048.db2.gz CRDNRCBGIWCLCC-IWSPIJDZSA-N 2 2 172.272 -0.093 10 0 ABAELP C[NH2+][C@@H]1C[C@@H]([C@@H](C)O)C[N@@H+](C)C1 251460537 572575053 /nfs/dbraw/zinc/57/50/53/572575053.db2.gz CRDNRCBGIWCLCC-IWSPIJDZSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@@H]1C[N@H+](C)C[C@@H](O)C[NH2+]1 251523492 572575276 /nfs/dbraw/zinc/57/52/76/572575276.db2.gz AGHJUJQDFIVQHP-RQJHMYQMSA-N 2 2 144.218 -0.729 10 0 ABAELP C[C@@H]1C[N@@H+](C)C[C@@H](O)C[NH2+]1 251523492 572575278 /nfs/dbraw/zinc/57/52/78/572575278.db2.gz AGHJUJQDFIVQHP-RQJHMYQMSA-N 2 2 144.218 -0.729 10 0 ABAELP CC[C@H](C)[N@H+]1CC(=O)N(C)[C@H](C[NH3+])C1 251522904 572575606 /nfs/dbraw/zinc/57/56/06/572575606.db2.gz AGTDZVKBQYNYOL-DTWKUNHWSA-N 2 2 199.298 -0.114 10 0 ABAELP CC[C@H](C)[N@@H+]1CC(=O)N(C)[C@H](C[NH3+])C1 251522904 572575608 /nfs/dbraw/zinc/57/56/08/572575608.db2.gz AGTDZVKBQYNYOL-DTWKUNHWSA-N 2 2 199.298 -0.114 10 0 ABAELP C[NH2+][C@H](C)c1nnc([C@@H]([NH3+])CO)o1 238340003 572575839 /nfs/dbraw/zinc/57/58/39/572575839.db2.gz YWQCYIDTZMLKLF-UHNVWZDZSA-N 2 2 186.215 -0.658 10 0 ABAELP C[NH2+][C@@H]1C[C@H]([C@@H](C)O)C[N@H+](C)C1 251460536 572575892 /nfs/dbraw/zinc/57/58/92/572575892.db2.gz CRDNRCBGIWCLCC-HRDYMLBCSA-N 2 2 172.272 -0.093 10 0 ABAELP C[NH2+][C@@H]1C[C@H]([C@@H](C)O)C[N@@H+](C)C1 251460536 572575896 /nfs/dbraw/zinc/57/58/96/572575896.db2.gz CRDNRCBGIWCLCC-HRDYMLBCSA-N 2 2 172.272 -0.093 10 0 ABAELP C[C@H]1C[N@H+](C)C[C@@H](O)C[NH2+]1 251523478 572576765 /nfs/dbraw/zinc/57/67/65/572576765.db2.gz AGHJUJQDFIVQHP-BQBZGAKWSA-N 2 2 144.218 -0.729 10 0 ABAELP C[C@H]1C[N@@H+](C)C[C@@H](O)C[NH2+]1 251523478 572576768 /nfs/dbraw/zinc/57/67/68/572576768.db2.gz AGHJUJQDFIVQHP-BQBZGAKWSA-N 2 2 144.218 -0.729 10 0 ABAELP CC[C@@H](C)[N@H+]1CC(=O)N(C)[C@H](C[NH3+])C1 251522916 572576989 /nfs/dbraw/zinc/57/69/89/572576989.db2.gz AGTDZVKBQYNYOL-RKDXNWHRSA-N 2 2 199.298 -0.114 10 0 ABAELP CC[C@@H](C)[N@@H+]1CC(=O)N(C)[C@H](C[NH3+])C1 251522916 572576993 /nfs/dbraw/zinc/57/69/93/572576993.db2.gz AGTDZVKBQYNYOL-RKDXNWHRSA-N 2 2 199.298 -0.114 10 0 ABAELP C[NH2+][C@@H]1C[C@H]([C@H](C)O)C[N@H+](C)C1 251460538 572577013 /nfs/dbraw/zinc/57/70/13/572577013.db2.gz CRDNRCBGIWCLCC-XHNCKOQMSA-N 2 2 172.272 -0.093 10 0 ABAELP C[NH2+][C@@H]1C[C@H]([C@H](C)O)C[N@@H+](C)C1 251460538 572577018 /nfs/dbraw/zinc/57/70/18/572577018.db2.gz CRDNRCBGIWCLCC-XHNCKOQMSA-N 2 2 172.272 -0.093 10 0 ABAELP C[NH2+][C@H](C)c1nnc([C@H]([NH3+])CO)o1 238340128 572577129 /nfs/dbraw/zinc/57/71/29/572577129.db2.gz YWQCYIDTZMLKLF-RFZPGFLSSA-N 2 2 186.215 -0.658 10 0 ABAELP [NH3+]C[C@@H](c1c[nH+]c[nH]1)N1CC(O)C1 74300585 572584623 /nfs/dbraw/zinc/58/46/23/572584623.db2.gz UGJQNVXPLMBFMM-QMMMGPOBSA-N 2 2 182.227 -0.914 10 0 ABAELP [NH3+][C@H](CO)C[NH+]1CCC(F)CC1 689475152 572579868 /nfs/dbraw/zinc/57/98/68/572579868.db2.gz HGZQGACSHYKRLJ-QMMMGPOBSA-N 2 2 176.235 -0.260 10 0 ABAELP [NH3+][C@@H](CO)C[NH+]1CCC(F)CC1 689475150 572581312 /nfs/dbraw/zinc/58/13/12/572581312.db2.gz HGZQGACSHYKRLJ-MRVPVSSYSA-N 2 2 176.235 -0.260 10 0 ABAELP C[NH2+]CC[C@H]1C(=O)N[C@@H](C)CC[N@H+]1C 251596403 572581406 /nfs/dbraw/zinc/58/14/06/572581406.db2.gz BMVZCTRCYUFFEI-IUCAKERBSA-N 2 2 199.298 -0.195 10 0 ABAELP C[NH2+]CC[C@H]1C(=O)N[C@@H](C)CC[N@@H+]1C 251596403 572581410 /nfs/dbraw/zinc/58/14/10/572581410.db2.gz BMVZCTRCYUFFEI-IUCAKERBSA-N 2 2 199.298 -0.195 10 0 ABAELP C[NH2+]CC[C@H]1C(=O)N[C@H](C)CC[N@H+]1C 251596391 572581799 /nfs/dbraw/zinc/58/17/99/572581799.db2.gz BMVZCTRCYUFFEI-BDAKNGLRSA-N 2 2 199.298 -0.195 10 0 ABAELP C[NH2+]CC[C@H]1C(=O)N[C@H](C)CC[N@@H+]1C 251596391 572581802 /nfs/dbraw/zinc/58/18/02/572581802.db2.gz BMVZCTRCYUFFEI-BDAKNGLRSA-N 2 2 199.298 -0.195 10 0 ABAELP [NH3+]C[C@H](c1c[nH+]c[nH]1)N1CC(O)C1 74300583 572586094 /nfs/dbraw/zinc/58/60/94/572586094.db2.gz UGJQNVXPLMBFMM-MRVPVSSYSA-N 2 2 182.227 -0.914 10 0 ABAELP C[C@@H]1CNC(=O)CC[N@@H+]1[C@H]1CC[NH2+]C1 251557752 572586281 /nfs/dbraw/zinc/58/62/81/572586281.db2.gz BNGBHJGNUOUVKA-BDAKNGLRSA-N 2 2 197.282 -0.441 10 0 ABAELP C[C@@H]1CNC(=O)CC[N@H+]1[C@H]1CC[NH2+]C1 251557752 572586284 /nfs/dbraw/zinc/58/62/84/572586284.db2.gz BNGBHJGNUOUVKA-BDAKNGLRSA-N 2 2 197.282 -0.441 10 0 ABAELP C[C@H]1CNC(=O)CC[N@@H+]1[C@H]1CC[NH2+]C1 251557773 572586800 /nfs/dbraw/zinc/58/68/00/572586800.db2.gz BNGBHJGNUOUVKA-IUCAKERBSA-N 2 2 197.282 -0.441 10 0 ABAELP C[C@H]1CNC(=O)CC[N@H+]1[C@H]1CC[NH2+]C1 251557773 572586803 /nfs/dbraw/zinc/58/68/03/572586803.db2.gz BNGBHJGNUOUVKA-IUCAKERBSA-N 2 2 197.282 -0.441 10 0 ABAELP [NH3+]CC[NH2+]CCCc1[nH]cc[nH+]1 308068235 572587668 /nfs/dbraw/zinc/58/76/68/572587668.db2.gz ZSXJWGPYOWLOIG-UHFFFAOYSA-N 3 2 168.244 -0.109 10 0 ABAELP C[N@H+]1Cc2c([nH][nH]c2=O)[C@@H](C[NH3+])C1 74300619 572587838 /nfs/dbraw/zinc/58/78/38/572587838.db2.gz IRFGJGNQECPDOD-YFKPBYRVSA-N 2 2 182.227 -0.397 10 0 ABAELP C[N@@H+]1Cc2c([nH][nH]c2=O)[C@@H](C[NH3+])C1 74300619 572587843 /nfs/dbraw/zinc/58/78/43/572587843.db2.gz IRFGJGNQECPDOD-YFKPBYRVSA-N 2 2 182.227 -0.397 10 0 ABAELP C[N@H+]1Cc2c([nH][nH]c2=O)[C@H](C[NH3+])C1 74300617 572588587 /nfs/dbraw/zinc/58/85/87/572588587.db2.gz IRFGJGNQECPDOD-RXMQYKEDSA-N 2 2 182.227 -0.397 10 0 ABAELP C[N@@H+]1Cc2c([nH][nH]c2=O)[C@H](C[NH3+])C1 74300617 572588592 /nfs/dbraw/zinc/58/85/92/572588592.db2.gz IRFGJGNQECPDOD-RXMQYKEDSA-N 2 2 182.227 -0.397 10 0 ABAELP C[N@@H+]1Cc2[nH]c(=O)n(CC[NH3+])c2C1 74300621 572589432 /nfs/dbraw/zinc/58/94/32/572589432.db2.gz AUYUZCSMJYGFCS-UHFFFAOYSA-N 2 2 182.227 -0.920 10 0 ABAELP C[N@H+]1Cc2[nH]c(=O)n(CC[NH3+])c2C1 74300621 572589435 /nfs/dbraw/zinc/58/94/35/572589435.db2.gz AUYUZCSMJYGFCS-UHFFFAOYSA-N 2 2 182.227 -0.920 10 0 ABAELP C[C@H](O)[C@@H]1C[C@@H]([NH3+])C[N@H+](C)C1 251660629 572592090 /nfs/dbraw/zinc/59/20/90/572592090.db2.gz UFCPUSCIIJBVBQ-XLPZGREQSA-N 2 2 158.245 -0.354 10 0 ABAELP C[C@H](O)[C@@H]1C[C@@H]([NH3+])C[N@@H+](C)C1 251660629 572592094 /nfs/dbraw/zinc/59/20/94/572592094.db2.gz UFCPUSCIIJBVBQ-XLPZGREQSA-N 2 2 158.245 -0.354 10 0 ABAELP C[C@H](O)[C@H]1C[C@@H]([NH3+])C[N@H+](C)C1 251660627 572592803 /nfs/dbraw/zinc/59/28/03/572592803.db2.gz UFCPUSCIIJBVBQ-BIIVOSGPSA-N 2 2 158.245 -0.354 10 0 ABAELP C[C@H](O)[C@H]1C[C@@H]([NH3+])C[N@@H+](C)C1 251660627 572592807 /nfs/dbraw/zinc/59/28/07/572592807.db2.gz UFCPUSCIIJBVBQ-BIIVOSGPSA-N 2 2 158.245 -0.354 10 0 ABAELP C[C@H]1CC[N@H+](C)C[C@@H](C[NH3+])N1C 251657521 572593638 /nfs/dbraw/zinc/59/36/38/572593638.db2.gz KMAJWAONQBFSLL-DTWKUNHWSA-N 2 2 171.288 -0.031 10 0 ABAELP C[C@H]1CC[N@@H+](C)C[C@@H](C[NH3+])N1C 251657521 572593642 /nfs/dbraw/zinc/59/36/42/572593642.db2.gz KMAJWAONQBFSLL-DTWKUNHWSA-N 2 2 171.288 -0.031 10 0 ABAELP c1[nH]cc(CC[NH2+]C2COC2)[nH+]1 87597415 572594185 /nfs/dbraw/zinc/59/41/85/572594185.db2.gz DHXLWSTVQJOSDD-UHFFFAOYSA-N 2 2 167.212 -0.059 10 0 ABAELP c1[nH]c(CC[NH2+]C2COC2)c[nH+]1 87597415 572594187 /nfs/dbraw/zinc/59/41/87/572594187.db2.gz DHXLWSTVQJOSDD-UHFFFAOYSA-N 2 2 167.212 -0.059 10 0 ABAELP C[C@H]([NH3+])C[N@@H+]1CCC(=O)N[C@H](C)C1 251618188 572595304 /nfs/dbraw/zinc/59/53/04/572595304.db2.gz DUJDPXTUCFTJGW-JGVFFNPUSA-N 2 2 185.271 -0.456 10 0 ABAELP C[C@H]([NH3+])C[N@H+]1CCC(=O)N[C@H](C)C1 251618188 572595311 /nfs/dbraw/zinc/59/53/11/572595311.db2.gz DUJDPXTUCFTJGW-JGVFFNPUSA-N 2 2 185.271 -0.456 10 0 ABAELP CC(C)[N@@H+]1C[C@@H](C)NC(=O)[C@@H]1CC[NH3+] 251621296 572595444 /nfs/dbraw/zinc/59/54/44/572595444.db2.gz HPHLAWYUGIBVDE-BDAKNGLRSA-N 2 2 199.298 -0.068 10 0 ABAELP CC(C)[N@H+]1C[C@@H](C)NC(=O)[C@@H]1CC[NH3+] 251621296 572595449 /nfs/dbraw/zinc/59/54/49/572595449.db2.gz HPHLAWYUGIBVDE-BDAKNGLRSA-N 2 2 199.298 -0.068 10 0 ABAELP C[C@H](C[NH3+])[N@@H+]1CCC(=O)NC[C@H]1C 251619912 572595841 /nfs/dbraw/zinc/59/58/41/572595841.db2.gz DWVYACVTTBRKST-HTQZYQBOSA-N 2 2 185.271 -0.456 10 0 ABAELP C[C@H](C[NH3+])[N@H+]1CCC(=O)NC[C@H]1C 251619912 572595844 /nfs/dbraw/zinc/59/58/44/572595844.db2.gz DWVYACVTTBRKST-HTQZYQBOSA-N 2 2 185.271 -0.456 10 0 ABAELP C[C@@H]1C[N@H+]([C@H](C)C[NH3+])CCC(=O)N1 251669639 572596401 /nfs/dbraw/zinc/59/64/01/572596401.db2.gz HHJPZEIVVRXFIC-HTQZYQBOSA-N 2 2 185.271 -0.456 10 0 ABAELP C[C@@H]1C[N@@H+]([C@H](C)C[NH3+])CCC(=O)N1 251669639 572596408 /nfs/dbraw/zinc/59/64/08/572596408.db2.gz HHJPZEIVVRXFIC-HTQZYQBOSA-N 2 2 185.271 -0.456 10 0 ABAELP C[C@H]1CNC(=O)CC[N@H+]1[C@H](C)C[NH3+] 251619914 572596458 /nfs/dbraw/zinc/59/64/58/572596458.db2.gz DWVYACVTTBRKST-SFYZADRCSA-N 2 2 185.271 -0.456 10 0 ABAELP C[C@H]1CNC(=O)CC[N@@H+]1[C@H](C)C[NH3+] 251619914 572596463 /nfs/dbraw/zinc/59/64/63/572596463.db2.gz DWVYACVTTBRKST-SFYZADRCSA-N 2 2 185.271 -0.456 10 0 ABAELP CC(C)[N@@H+]1C[C@H](C)NC(=O)[C@@H]1CC[NH3+] 251621306 572597854 /nfs/dbraw/zinc/59/78/54/572597854.db2.gz HPHLAWYUGIBVDE-IUCAKERBSA-N 2 2 199.298 -0.068 10 0 ABAELP CC(C)[N@H+]1C[C@H](C)NC(=O)[C@@H]1CC[NH3+] 251621306 572597861 /nfs/dbraw/zinc/59/78/61/572597861.db2.gz HPHLAWYUGIBVDE-IUCAKERBSA-N 2 2 199.298 -0.068 10 0 ABAELP C[C@H]([NH3+])C[N@@H+]1CCC(=O)N[C@@H](C)C1 251618193 572598245 /nfs/dbraw/zinc/59/82/45/572598245.db2.gz DUJDPXTUCFTJGW-YUMQZZPRSA-N 2 2 185.271 -0.456 10 0 ABAELP C[C@H]([NH3+])C[N@H+]1CCC(=O)N[C@@H](C)C1 251618193 572598246 /nfs/dbraw/zinc/59/82/46/572598246.db2.gz DUJDPXTUCFTJGW-YUMQZZPRSA-N 2 2 185.271 -0.456 10 0 ABAELP COC(C[NH2+]CC(C)(C)[NH3+])OC 308071650 572599878 /nfs/dbraw/zinc/59/98/78/572599878.db2.gz BTXHAFDKZAUTND-UHFFFAOYSA-N 2 2 176.260 -0.068 10 0 ABAELP C[C@H]1C[N@H+](C2CC2)[C@@H](CC[NH3+])C(=O)N1 251627092 572599895 /nfs/dbraw/zinc/59/98/95/572599895.db2.gz IBKPBSIKFBVGQF-CBAPKCEASA-N 2 2 197.282 -0.314 10 0 ABAELP 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/nfs/dbraw/zinc/71/86/65/572718665.db2.gz IAMPMSDJHVKFCS-IONNQARKSA-N 2 2 199.254 -0.183 10 0 ABAELP [NH3+][C@@H](CO)[C@H](O)c1c[nH+]cn1C1CC1 85275770 572718623 /nfs/dbraw/zinc/71/86/23/572718623.db2.gz DXBIDZHNHGMEJM-CBAPKCEASA-N 2 2 197.238 -0.429 10 0 ABAELP CCn1c[nH+]cc1[C@H](O)[C@H]([NH3+])CO 85276227 572720106 /nfs/dbraw/zinc/72/01/06/572720106.db2.gz OARQROMFFWFLAJ-HTRCEHHLSA-N 2 2 185.227 -0.744 10 0 ABAELP O=C(NCc1[nH]cc[nH+]1)[C@H]1CC[NH2+]C1 70646732 572719102 /nfs/dbraw/zinc/71/91/02/572719102.db2.gz KORCRUKWICEQBT-ZETCQYMHSA-N 2 2 194.238 -0.365 10 0 ABAELP CC(C)n1c[nH+]cc1[C@@H](O)[C@@H]([NH3+])CO 85276028 572719815 /nfs/dbraw/zinc/71/98/15/572719815.db2.gz IAMPMSDJHVKFCS-CBAPKCEASA-N 2 2 199.254 -0.183 10 0 ABAELP CC(C)n1c[nH+]cc1[C@H](O)[C@H]([NH3+])CO 85276023 572719889 /nfs/dbraw/zinc/71/98/89/572719889.db2.gz IAMPMSDJHVKFCS-VXNVDRBHSA-N 2 2 199.254 -0.183 10 0 ABAELP C[C@H]([NH3+])[C@H]1C[N@H+](C[C@@H](C)O)CCO1 235225632 572721073 /nfs/dbraw/zinc/72/10/73/572721073.db2.gz GFPXMXRCLNPJKF-HRDYMLBCSA-N 2 2 188.271 -0.585 10 0 ABAELP C[C@H]([NH3+])[C@H]1C[N@@H+](C[C@@H](C)O)CCO1 235225632 572721079 /nfs/dbraw/zinc/72/10/79/572721079.db2.gz GFPXMXRCLNPJKF-HRDYMLBCSA-N 2 2 188.271 -0.585 10 0 ABAELP CC[C@@](C)([NH2+]CC[NH3+])C(N)=O 307884941 572721219 /nfs/dbraw/zinc/72/12/19/572721219.db2.gz UHFPNVZUCHQFCR-SSDOTTSWSA-N 2 2 159.233 -0.811 10 0 ABAELP CC[C@](C)([NH2+]CC[NH3+])C(N)=O 307884942 572721310 /nfs/dbraw/zinc/72/13/10/572721310.db2.gz UHFPNVZUCHQFCR-ZETCQYMHSA-N 2 2 159.233 -0.811 10 0 ABAELP C[C@H]([NH3+])[C@@H]1C[N@H+](C[C@@H](C)O)CCO1 235225668 572721932 /nfs/dbraw/zinc/72/19/32/572721932.db2.gz GFPXMXRCLNPJKF-VGMNWLOBSA-N 2 2 188.271 -0.585 10 0 ABAELP C[C@H]([NH3+])[C@@H]1C[N@@H+](C[C@@H](C)O)CCO1 235225668 572721935 /nfs/dbraw/zinc/72/19/35/572721935.db2.gz GFPXMXRCLNPJKF-VGMNWLOBSA-N 2 2 188.271 -0.585 10 0 ABAELP C[NH+](C)CC1([NH2+]CCC(N)=O)CCC1 393545228 572724378 /nfs/dbraw/zinc/72/43/78/572724378.db2.gz NBGHNKPYCDBANY-UHFFFAOYSA-N 2 2 199.298 -0.064 10 0 ABAELP Cc1[nH]c(C[NH2+]CC(N)=O)c[nH+]1 54797644 572726280 /nfs/dbraw/zinc/72/62/80/572726280.db2.gz XMESNBIENOZWIR-UHFFFAOYSA-N 2 2 168.200 -0.707 10 0 ABAELP Cc1[nH]c(CNCC[NH3+])c[nH+]1 54822268 572727173 /nfs/dbraw/zinc/72/71/73/572727173.db2.gz OISJJHMUSTWNGM-UHFFFAOYSA-N 2 2 154.217 -0.234 10 0 ABAELP Cc1[nH]cc(CNCC[NH3+])[nH+]1 54822268 572727176 /nfs/dbraw/zinc/72/71/76/572727176.db2.gz OISJJHMUSTWNGM-UHFFFAOYSA-N 2 2 154.217 -0.234 10 0 ABAELP NC(=O)C[NH2+]C[C@H]1CCCC[NH2+]1 236184359 572727340 /nfs/dbraw/zinc/72/73/40/572727340.db2.gz LBHUDSPETNZGOY-SSDOTTSWSA-N 2 2 171.244 -0.797 10 0 ABAELP Cc1[nH+]c[nH]c1C[NH2+]CC(N)=O 54793412 572728087 /nfs/dbraw/zinc/72/80/87/572728087.db2.gz LJFCRPKYPLLCBL-UHFFFAOYSA-N 2 2 168.200 -0.707 10 0 ABAELP COC(C[N@H+]1CC[C@@H]([NH3+])C1)OC 85351421 572733572 /nfs/dbraw/zinc/73/35/72/572733572.db2.gz IRMHWKVFAABKMC-SSDOTTSWSA-N 2 2 174.244 -0.362 10 0 ABAELP Cc1[nH]c(C[NH2+]CCO)c[nH+]1 54821584 572728770 /nfs/dbraw/zinc/72/87/70/572728770.db2.gz UYBCKOOBMURPRR-UHFFFAOYSA-N 2 2 155.201 -0.200 10 0 ABAELP Cc1[nH+]c[nH]c1C[NH2+][C@@H](C)C(N)=O 54794597 572729208 /nfs/dbraw/zinc/72/92/08/572729208.db2.gz OBLUCQOMTLSDFJ-LURJTMIESA-N 2 2 182.227 -0.318 10 0 ABAELP COC(C[N@@H+]1CCC[NH2+]CC1)OC 85351372 572732366 /nfs/dbraw/zinc/73/23/66/572732366.db2.gz LUICRGLWSWVIRI-UHFFFAOYSA-N 2 2 188.271 -0.099 10 0 ABAELP COC(C[N@H+]1CCC[NH2+]CC1)OC 85351372 572732369 /nfs/dbraw/zinc/73/23/69/572732369.db2.gz LUICRGLWSWVIRI-UHFFFAOYSA-N 2 2 188.271 -0.099 10 0 ABAELP NC(=O)CC[NH2+]C[C@@H]1CCCC[NH2+]1 236189053 572733027 /nfs/dbraw/zinc/73/30/27/572733027.db2.gz FMTXSLXDJLQPKA-QMMMGPOBSA-N 2 2 185.271 -0.407 10 0 ABAELP COC(C[N@@H+]1CC[C@@H]([NH3+])C1)OC 85351421 572733568 /nfs/dbraw/zinc/73/35/68/572733568.db2.gz IRMHWKVFAABKMC-SSDOTTSWSA-N 2 2 174.244 -0.362 10 0 ABAELP COC(C[N@H+]1CC[C@H]([NH3+])C1)OC 85351420 572734243 /nfs/dbraw/zinc/73/42/43/572734243.db2.gz IRMHWKVFAABKMC-ZETCQYMHSA-N 2 2 174.244 -0.362 10 0 ABAELP NC(=O)CC[NH2+]C[C@H]1CCCC[NH2+]1 236190350 572735643 /nfs/dbraw/zinc/73/56/43/572735643.db2.gz FMTXSLXDJLQPKA-MRVPVSSYSA-N 2 2 185.271 -0.407 10 0 ABAELP NC(=O)C[NH2+]C[C@@H]1CCCC[NH2+]1 236183476 572736084 /nfs/dbraw/zinc/73/60/84/572736084.db2.gz LBHUDSPETNZGOY-ZETCQYMHSA-N 2 2 171.244 -0.797 10 0 ABAELP COC(C[C@@H](C[NH3+])[NH+](C)C)OC 85418481 572739603 /nfs/dbraw/zinc/73/96/03/572739603.db2.gz JHZVVUHUVGWEOR-ZETCQYMHSA-N 2 2 176.260 -0.116 10 0 ABAELP COC(C[C@H](C[NH3+])[NH+](C)C)OC 85418482 572740275 /nfs/dbraw/zinc/74/02/75/572740275.db2.gz JHZVVUHUVGWEOR-SSDOTTSWSA-N 2 2 176.260 -0.116 10 0 ABAELP CN1CC[C@@H]([NH2+]CC2C[NH+](C)C2)C1=O 307635549 572743919 /nfs/dbraw/zinc/74/39/19/572743919.db2.gz SALQXAJYNZLYHN-SECBINFHSA-N 2 2 197.282 -0.632 10 0 ABAELP C[C@@H]1C[N@H+](C[C@@H]2CNC(=O)O2)C[C@@H]1[NH3+] 235334100 572745908 /nfs/dbraw/zinc/74/59/08/572745908.db2.gz BBZMSEAQOWMYOH-CSMHCCOUSA-N 2 2 199.254 -0.626 10 0 ABAELP C[C@@H]1C[N@@H+](C[C@@H]2CNC(=O)O2)C[C@@H]1[NH3+] 235334100 572745909 /nfs/dbraw/zinc/74/59/09/572745909.db2.gz BBZMSEAQOWMYOH-CSMHCCOUSA-N 2 2 199.254 -0.626 10 0 ABAELP CN1CC[C@H]([NH2+]CC2C[NH+](C)C2)C1=O 307635550 572746112 /nfs/dbraw/zinc/74/61/12/572746112.db2.gz SALQXAJYNZLYHN-VIFPVBQESA-N 2 2 197.282 -0.632 10 0 ABAELP OC1C[NH+](CCn2cc[nH+]c2)C1 70839129 572747361 /nfs/dbraw/zinc/74/73/61/572747361.db2.gz MGLSRNKQZYDDMF-UHFFFAOYSA-N 2 2 167.212 -0.440 10 0 ABAELP Cn1cc[nH+]c1CN1C[C@H]([NH3+])CC1=O 70854326 572747127 /nfs/dbraw/zinc/74/71/27/572747127.db2.gz WPBZERDXHOWDDX-SSDOTTSWSA-N 2 2 194.238 -0.520 10 0 ABAELP Cn1cc[nH+]c1CN1C[C@@H]([NH3+])CC1=O 70854331 572749712 /nfs/dbraw/zinc/74/97/12/572749712.db2.gz WPBZERDXHOWDDX-ZETCQYMHSA-N 2 2 194.238 -0.520 10 0 ABAELP C[C@@H](O)C[N@H+](C)C[C@@H](O)C[NH+](C)C 308112249 572751542 /nfs/dbraw/zinc/75/15/42/572751542.db2.gz YWWNEVWLMQDIGL-BDAKNGLRSA-N 2 2 190.287 -0.779 10 0 ABAELP C[C@@H](O)C[N@@H+](C)C[C@@H](O)C[NH+](C)C 308112249 572751546 /nfs/dbraw/zinc/75/15/46/572751546.db2.gz YWWNEVWLMQDIGL-BDAKNGLRSA-N 2 2 190.287 -0.779 10 0 ABAELP C[C@@H](O)C[N@H+](C)C[C@H](O)C[NH+](C)C 308112254 572752664 /nfs/dbraw/zinc/75/26/64/572752664.db2.gz YWWNEVWLMQDIGL-RKDXNWHRSA-N 2 2 190.287 -0.779 10 0 ABAELP C[C@@H](O)C[N@@H+](C)C[C@H](O)C[NH+](C)C 308112254 572752668 /nfs/dbraw/zinc/75/26/68/572752668.db2.gz YWWNEVWLMQDIGL-RKDXNWHRSA-N 2 2 190.287 -0.779 10 0 ABAELP C[C@H](O)C[N@H+](C)C[C@@H](O)C[NH+](C)C 308112252 572753205 /nfs/dbraw/zinc/75/32/05/572753205.db2.gz YWWNEVWLMQDIGL-IUCAKERBSA-N 2 2 190.287 -0.779 10 0 ABAELP C[C@H](O)C[N@@H+](C)C[C@@H](O)C[NH+](C)C 308112252 572753209 /nfs/dbraw/zinc/75/32/09/572753209.db2.gz YWWNEVWLMQDIGL-IUCAKERBSA-N 2 2 190.287 -0.779 10 0 ABAELP C[C@H](O)C[N@H+](C)C[C@H](O)C[NH+](C)C 308112251 572753625 /nfs/dbraw/zinc/75/36/25/572753625.db2.gz YWWNEVWLMQDIGL-DTWKUNHWSA-N 2 2 190.287 -0.779 10 0 ABAELP C[C@H](O)C[N@@H+](C)C[C@H](O)C[NH+](C)C 308112251 572753627 /nfs/dbraw/zinc/75/36/27/572753627.db2.gz YWWNEVWLMQDIGL-DTWKUNHWSA-N 2 2 190.287 -0.779 10 0 ABAELP CO[C@@H]1CCC[N@@H+]([C@H](C[NH3+])CO)C1 299907080 572757837 /nfs/dbraw/zinc/75/78/37/572757837.db2.gz HWLRCXBCWMGZSG-RKDXNWHRSA-N 2 2 188.271 -0.583 10 0 ABAELP CO[C@@H]1CCC[N@H+]([C@H](C[NH3+])CO)C1 299907080 572757840 /nfs/dbraw/zinc/75/78/40/572757840.db2.gz HWLRCXBCWMGZSG-RKDXNWHRSA-N 2 2 188.271 -0.583 10 0 ABAELP COCC[C@@H]([NH3+])C[NH2+]CCF 307921051 572759050 /nfs/dbraw/zinc/75/90/50/572759050.db2.gz KWJOKZDCSSCEAV-SSDOTTSWSA-N 2 2 164.224 -0.091 10 0 ABAELP C[C@H]1CC[N@H+](CC(=O)N(C)C)[C@H]1C[NH3+] 299906647 572760810 /nfs/dbraw/zinc/76/08/10/572760810.db2.gz FOENRUNOMJQPCE-IUCAKERBSA-N 2 2 199.298 -0.256 10 0 ABAELP C[C@H]1CC[N@@H+](CC(=O)N(C)C)[C@H]1C[NH3+] 299906647 572760814 /nfs/dbraw/zinc/76/08/14/572760814.db2.gz FOENRUNOMJQPCE-IUCAKERBSA-N 2 2 199.298 -0.256 10 0 ABAELP Cn1cnnc1CC[NH2+]CC[NH+](C)C 70960615 572761177 /nfs/dbraw/zinc/76/11/77/572761177.db2.gz JLIMVBNMVBOESX-UHFFFAOYSA-N 2 2 197.286 -0.491 10 0 ABAELP NC(=O)OCC[NH2+]C[C@H]1CCC[NH2+]1 236217018 572761738 /nfs/dbraw/zinc/76/17/38/572761738.db2.gz RNAANXYHWYESGC-SSDOTTSWSA-N 2 2 187.243 -0.577 10 0 ABAELP C[C@@H]1C[N@H+](CCC[NH3+])C[C@H](CO)O1 299908417 572761836 /nfs/dbraw/zinc/76/18/36/572761836.db2.gz JOCJLHQAMQCNII-RKDXNWHRSA-N 2 2 188.271 -0.583 10 0 ABAELP C[C@@H]1C[N@@H+](CCC[NH3+])C[C@H](CO)O1 299908417 572761838 /nfs/dbraw/zinc/76/18/38/572761838.db2.gz JOCJLHQAMQCNII-RKDXNWHRSA-N 2 2 188.271 -0.583 10 0 ABAELP NC(=O)OCC[NH2+]C[C@@H]1CCC[NH2+]1 236216032 572762820 /nfs/dbraw/zinc/76/28/20/572762820.db2.gz RNAANXYHWYESGC-ZETCQYMHSA-N 2 2 187.243 -0.577 10 0 ABAELP C[C@H]1C[N@H+](CCC[NH3+])C[C@H](CO)O1 299908416 572764700 /nfs/dbraw/zinc/76/47/00/572764700.db2.gz JOCJLHQAMQCNII-DTWKUNHWSA-N 2 2 188.271 -0.583 10 0 ABAELP C[C@H]1C[N@@H+](CCC[NH3+])C[C@H](CO)O1 299908416 572764702 /nfs/dbraw/zinc/76/47/02/572764702.db2.gz JOCJLHQAMQCNII-DTWKUNHWSA-N 2 2 188.271 -0.583 10 0 ABAELP COC1C[NH+](CCOCC[NH3+])C1 308122251 572767586 /nfs/dbraw/zinc/76/75/86/572767586.db2.gz RFUHUIZGUMVKFL-UHFFFAOYSA-N 2 2 174.244 -0.708 10 0 ABAELP [NH3+]C[C@@H](O)CCCn1cc[nH+]c1 308125306 572771613 /nfs/dbraw/zinc/77/16/13/572771613.db2.gz UZYPLJPEUXGZSE-QMMMGPOBSA-N 2 2 169.228 -0.017 10 0 ABAELP C[NH2+][C@@H](C[NH3+])COCCOC 307920203 572769259 /nfs/dbraw/zinc/76/92/59/572769259.db2.gz JCAMKUGJJMVANB-ZETCQYMHSA-N 2 2 162.233 -0.804 10 0 ABAELP C[NH2+][C@H](C[NH3+])COCCOC 307920202 572769645 /nfs/dbraw/zinc/76/96/45/572769645.db2.gz JCAMKUGJJMVANB-SSDOTTSWSA-N 2 2 162.233 -0.804 10 0 ABAELP CC[C@H](C)[N@H+](CC[NH3+])[C@H](C)C(N)=O 308125287 572769954 /nfs/dbraw/zinc/76/99/54/572769954.db2.gz APHQISUDCZZUKU-JGVFFNPUSA-N 2 2 187.287 -0.081 10 0 ABAELP CC[C@H](C)[N@@H+](CC[NH3+])[C@H](C)C(N)=O 308125287 572769959 /nfs/dbraw/zinc/76/99/59/572769959.db2.gz APHQISUDCZZUKU-JGVFFNPUSA-N 2 2 187.287 -0.081 10 0 ABAELP [NH3+]C[C@H](O)CCCn1cc[nH+]c1 308125305 572771951 /nfs/dbraw/zinc/77/19/51/572771951.db2.gz UZYPLJPEUXGZSE-MRVPVSSYSA-N 2 2 169.228 -0.017 10 0 ABAELP CC[C@@H](C)[N@H+](CC[NH3+])[C@H](C)C(N)=O 308125285 572772063 /nfs/dbraw/zinc/77/20/63/572772063.db2.gz APHQISUDCZZUKU-HTQZYQBOSA-N 2 2 187.287 -0.081 10 0 ABAELP CC[C@@H](C)[N@@H+](CC[NH3+])[C@H](C)C(N)=O 308125285 572772069 /nfs/dbraw/zinc/77/20/69/572772069.db2.gz APHQISUDCZZUKU-HTQZYQBOSA-N 2 2 187.287 -0.081 10 0 ABAELP CC[C@H](C)[N@H+](CC[NH3+])[C@@H](C)C(N)=O 308125398 572772120 /nfs/dbraw/zinc/77/21/20/572772120.db2.gz APHQISUDCZZUKU-YUMQZZPRSA-N 2 2 187.287 -0.081 10 0 ABAELP CC[C@H](C)[N@@H+](CC[NH3+])[C@@H](C)C(N)=O 308125398 572772122 /nfs/dbraw/zinc/77/21/22/572772122.db2.gz APHQISUDCZZUKU-YUMQZZPRSA-N 2 2 187.287 -0.081 10 0 ABAELP CC[C@@H](C)[N@H+](CC[NH3+])[C@@H](C)C(N)=O 308125397 572772662 /nfs/dbraw/zinc/77/26/62/572772662.db2.gz APHQISUDCZZUKU-SFYZADRCSA-N 2 2 187.287 -0.081 10 0 ABAELP CC[C@@H](C)[N@@H+](CC[NH3+])[C@@H](C)C(N)=O 308125397 572772666 /nfs/dbraw/zinc/77/26/66/572772666.db2.gz APHQISUDCZZUKU-SFYZADRCSA-N 2 2 187.287 -0.081 10 0 ABAELP CC(C)[N@H+](C)[C@H](C[NH3+])CC(N)=O 85622488 572773517 /nfs/dbraw/zinc/77/35/17/572773517.db2.gz GLQDLOVJGOOXSM-ZETCQYMHSA-N 2 2 173.260 -0.471 10 0 ABAELP CC(C)[N@@H+](C)[C@H](C[NH3+])CC(N)=O 85622488 572773523 /nfs/dbraw/zinc/77/35/23/572773523.db2.gz GLQDLOVJGOOXSM-ZETCQYMHSA-N 2 2 173.260 -0.471 10 0 ABAELP COC(C[N@H+](C)C[C@H](C)[NH3+])OC 308116927 572773604 /nfs/dbraw/zinc/77/36/04/572773604.db2.gz NAEWYSNKYSNXEN-ZETCQYMHSA-N 2 2 176.260 -0.116 10 0 ABAELP COC(C[N@@H+](C)C[C@H](C)[NH3+])OC 308116927 572773610 /nfs/dbraw/zinc/77/36/10/572773610.db2.gz NAEWYSNKYSNXEN-ZETCQYMHSA-N 2 2 176.260 -0.116 10 0 ABAELP CC[NH+](CC)[C@H](C[NH3+])CC(N)=O 85622450 572773903 /nfs/dbraw/zinc/77/39/03/572773903.db2.gz GMOZVKLEDIWEIY-ZETCQYMHSA-N 2 2 173.260 -0.469 10 0 ABAELP CC[N@@H+](C1CC1)[C@@H](C[NH3+])CC(N)=O 85622565 572773996 /nfs/dbraw/zinc/77/39/96/572773996.db2.gz DUHGXFJBDAVXED-MRVPVSSYSA-N 2 2 185.271 -0.327 10 0 ABAELP CC[N@H+](C1CC1)[C@@H](C[NH3+])CC(N)=O 85622565 572773999 /nfs/dbraw/zinc/77/39/99/572773999.db2.gz DUHGXFJBDAVXED-MRVPVSSYSA-N 2 2 185.271 -0.327 10 0 ABAELP C[N@@H+](C1CC1)[C@H](C[NH3+])CC(N)=O 85622567 572774464 /nfs/dbraw/zinc/77/44/64/572774464.db2.gz OLKIYIZFQNHBLV-ZETCQYMHSA-N 2 2 171.244 -0.717 10 0 ABAELP C[N@H+](C1CC1)[C@H](C[NH3+])CC(N)=O 85622567 572774468 /nfs/dbraw/zinc/77/44/68/572774468.db2.gz OLKIYIZFQNHBLV-ZETCQYMHSA-N 2 2 171.244 -0.717 10 0 ABAELP NC(=O)C[C@H](C[NH3+])[NH+]1CCCCC1 85622515 572774705 /nfs/dbraw/zinc/77/47/05/572774705.db2.gz DVEPHJPVBXRZAD-MRVPVSSYSA-N 2 2 185.271 -0.325 10 0 ABAELP COC(C[N@H+](C)C[C@@H](C)[NH3+])OC 308116926 572774815 /nfs/dbraw/zinc/77/48/15/572774815.db2.gz NAEWYSNKYSNXEN-SSDOTTSWSA-N 2 2 176.260 -0.116 10 0 ABAELP COC(C[N@@H+](C)C[C@@H](C)[NH3+])OC 308116926 572774818 /nfs/dbraw/zinc/77/48/18/572774818.db2.gz NAEWYSNKYSNXEN-SSDOTTSWSA-N 2 2 176.260 -0.116 10 0 ABAELP CC[N@H+](C)[C@@H](C[NH3+])CC(N)=O 85622561 572774902 /nfs/dbraw/zinc/77/49/02/572774902.db2.gz XNHYQYBXMKMCCF-ZCFIWIBFSA-N 2 2 159.233 -0.859 10 0 ABAELP CC[N@@H+](C)[C@@H](C[NH3+])CC(N)=O 85622561 572774906 /nfs/dbraw/zinc/77/49/06/572774906.db2.gz XNHYQYBXMKMCCF-ZCFIWIBFSA-N 2 2 159.233 -0.859 10 0 ABAELP C[N@@H+](C1CC1)[C@@H](C[NH3+])CC(N)=O 85622570 572774994 /nfs/dbraw/zinc/77/49/94/572774994.db2.gz OLKIYIZFQNHBLV-SSDOTTSWSA-N 2 2 171.244 -0.717 10 0 ABAELP C[N@H+](C1CC1)[C@@H](C[NH3+])CC(N)=O 85622570 572774997 /nfs/dbraw/zinc/77/49/97/572774997.db2.gz OLKIYIZFQNHBLV-SSDOTTSWSA-N 2 2 171.244 -0.717 10 0 ABAELP CCC[N@H+](C)[C@H](C[NH3+])CC(N)=O 85622593 572775119 /nfs/dbraw/zinc/77/51/19/572775119.db2.gz JUOTYCWEHPLRBQ-ZETCQYMHSA-N 2 2 173.260 -0.469 10 0 ABAELP CCC[N@@H+](C)[C@H](C[NH3+])CC(N)=O 85622593 572775121 /nfs/dbraw/zinc/77/51/21/572775121.db2.gz JUOTYCWEHPLRBQ-ZETCQYMHSA-N 2 2 173.260 -0.469 10 0 ABAELP CCCC[N@H+](C)[C@@H](C[NH3+])CC(N)=O 85622539 572775179 /nfs/dbraw/zinc/77/51/79/572775179.db2.gz BSTLZPXMNJFYBL-MRVPVSSYSA-N 2 2 187.287 -0.079 10 0 ABAELP CCCC[N@@H+](C)[C@@H](C[NH3+])CC(N)=O 85622539 572775181 /nfs/dbraw/zinc/77/51/81/572775181.db2.gz BSTLZPXMNJFYBL-MRVPVSSYSA-N 2 2 187.287 -0.079 10 0 ABAELP NC(=O)C[C@@H](C[NH3+])[NH+]1CCCCC1 85622512 572775619 /nfs/dbraw/zinc/77/56/19/572775619.db2.gz DVEPHJPVBXRZAD-QMMMGPOBSA-N 2 2 185.271 -0.325 10 0 ABAELP CC(C)[N@H+](C)[C@@H](C[NH3+])CC(N)=O 85622492 572775775 /nfs/dbraw/zinc/77/57/75/572775775.db2.gz GLQDLOVJGOOXSM-SSDOTTSWSA-N 2 2 173.260 -0.471 10 0 ABAELP CC(C)[N@@H+](C)[C@@H](C[NH3+])CC(N)=O 85622492 572775780 /nfs/dbraw/zinc/77/57/80/572775780.db2.gz GLQDLOVJGOOXSM-SSDOTTSWSA-N 2 2 173.260 -0.471 10 0 ABAELP CCC[N@H+](C)[C@@H](C[NH3+])CC(N)=O 85622594 572775990 /nfs/dbraw/zinc/77/59/90/572775990.db2.gz JUOTYCWEHPLRBQ-SSDOTTSWSA-N 2 2 173.260 -0.469 10 0 ABAELP CCC[N@@H+](C)[C@@H](C[NH3+])CC(N)=O 85622594 572775992 /nfs/dbraw/zinc/77/59/92/572775992.db2.gz JUOTYCWEHPLRBQ-SSDOTTSWSA-N 2 2 173.260 -0.469 10 0 ABAELP CC[NH+](CC)[C@@H](C[NH3+])CC(N)=O 85622451 572776098 /nfs/dbraw/zinc/77/60/98/572776098.db2.gz GMOZVKLEDIWEIY-SSDOTTSWSA-N 2 2 173.260 -0.469 10 0 ABAELP CC[N@@H+](C1CC1)[C@H](C[NH3+])CC(N)=O 85622563 572776243 /nfs/dbraw/zinc/77/62/43/572776243.db2.gz DUHGXFJBDAVXED-QMMMGPOBSA-N 2 2 185.271 -0.327 10 0 ABAELP CC[N@H+](C1CC1)[C@H](C[NH3+])CC(N)=O 85622563 572776246 /nfs/dbraw/zinc/77/62/46/572776246.db2.gz DUHGXFJBDAVXED-QMMMGPOBSA-N 2 2 185.271 -0.327 10 0 ABAELP CCCC[N@H+](C)[C@H](C[NH3+])CC(N)=O 85622537 572776531 /nfs/dbraw/zinc/77/65/31/572776531.db2.gz BSTLZPXMNJFYBL-QMMMGPOBSA-N 2 2 187.287 -0.079 10 0 ABAELP CCCC[N@@H+](C)[C@H](C[NH3+])CC(N)=O 85622537 572776536 /nfs/dbraw/zinc/77/65/36/572776536.db2.gz BSTLZPXMNJFYBL-QMMMGPOBSA-N 2 2 187.287 -0.079 10 0 ABAELP CC[N@H+](C)[C@H](C[NH3+])CC(N)=O 85622559 572776589 /nfs/dbraw/zinc/77/65/89/572776589.db2.gz XNHYQYBXMKMCCF-LURJTMIESA-N 2 2 159.233 -0.859 10 0 ABAELP CC[N@@H+](C)[C@H](C[NH3+])CC(N)=O 85622559 572776594 /nfs/dbraw/zinc/77/65/94/572776594.db2.gz XNHYQYBXMKMCCF-LURJTMIESA-N 2 2 159.233 -0.859 10 0 ABAELP CCCNC(=O)C[C@@H](C[NH3+])[NH2+]C1CC1 85625536 572777643 /nfs/dbraw/zinc/77/76/43/572777643.db2.gz HKOHCPPNOBBJPE-VIFPVBQESA-N 2 2 199.298 -0.018 10 0 ABAELP C[NH2+][C@H](C[NH3+])CC(=O)NC(C)C 85625922 572777528 /nfs/dbraw/zinc/77/75/28/572777528.db2.gz PJQFGOHUFMORRD-ZETCQYMHSA-N 2 2 173.260 -0.552 10 0 ABAELP C[NH+](C)[C@H](C[NH3+])CC(=O)NC1CC1 85626318 572777616 /nfs/dbraw/zinc/77/76/16/572777616.db2.gz TXUALUQOEJKUCS-QMMMGPOBSA-N 2 2 185.271 -0.456 10 0 ABAELP [NH3+]C[C@H]([NH3+])CC(=O)N1CCCC1 85628289 572777656 /nfs/dbraw/zinc/77/76/56/572777656.db2.gz OYNOVBAVHWMPAR-SSDOTTSWSA-N 2 2 171.244 -0.715 10 0 ABAELP [NH3+]C[C@H]([NH3+])CC(=O)N1CCCCC1 85628581 572777699 /nfs/dbraw/zinc/77/76/99/572777699.db2.gz VGWLQCYKJUMPOZ-MRVPVSSYSA-N 2 2 185.271 -0.325 10 0 ABAELP 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572778136 /nfs/dbraw/zinc/77/81/36/572778136.db2.gz TXUALUQOEJKUCS-MRVPVSSYSA-N 2 2 185.271 -0.456 10 0 ABAELP CN(C)C(=O)C[C@H](C[NH3+])[NH+](C)C 85627180 572778301 /nfs/dbraw/zinc/77/83/01/572778301.db2.gz QSUJCRBOUZYCKA-SSDOTTSWSA-N 2 2 173.260 -0.646 10 0 ABAELP CCNC(=O)C[C@@H](C[NH3+])[NH2+]C 85624984 572778468 /nfs/dbraw/zinc/77/84/68/572778468.db2.gz HRHQXZAOVNNXQE-LURJTMIESA-N 2 2 159.233 -0.941 10 0 ABAELP CCCNC(=O)C[C@@H](C[NH3+])[NH2+]C 85625512 572778529 /nfs/dbraw/zinc/77/85/29/572778529.db2.gz JTWCZPWPJPBEFL-ZETCQYMHSA-N 2 2 173.260 -0.551 10 0 ABAELP C[NH2+][C@@H](C[NH3+])CC(=O)N1CCCCC1 85628587 572778783 /nfs/dbraw/zinc/77/87/83/572778783.db2.gz VPGODXOSQUSJFY-SECBINFHSA-N 2 2 199.298 -0.064 10 0 ABAELP CN(C)C(=O)C[C@@H](C[NH3+])[NH+](C)C 85627178 572778883 /nfs/dbraw/zinc/77/88/83/572778883.db2.gz QSUJCRBOUZYCKA-ZETCQYMHSA-N 2 2 173.260 -0.646 10 0 ABAELP CN(C)C(=O)C[C@H](C[NH3+])[NH+]1CCCC1 85627116 572778920 /nfs/dbraw/zinc/77/89/20/572778920.db2.gz NULSJJJIPALJRD-SECBINFHSA-N 2 2 199.298 -0.112 10 0 ABAELP CC(C)(C)NC(=O)C[C@H]([NH3+])C[NH3+] 85626845 572779036 /nfs/dbraw/zinc/77/90/36/572779036.db2.gz WIFYMDGCKXRNGH-LURJTMIESA-N 2 2 173.260 -0.423 10 0 ABAELP CC(C)NC(=O)C[C@H](C[NH3+])[NH+](C)C 85625835 572779121 /nfs/dbraw/zinc/77/91/21/572779121.db2.gz INJOIUHGTLERSA-MRVPVSSYSA-N 2 2 187.287 -0.210 10 0 ABAELP CCC[N@H+](C)[C@@H](C[NH3+])CC(=O)NC 85623768 572779168 /nfs/dbraw/zinc/77/91/68/572779168.db2.gz WCQJCNFTTKBUNK-MRVPVSSYSA-N 2 2 187.287 -0.208 10 0 ABAELP CCC[N@@H+](C)[C@@H](C[NH3+])CC(=O)NC 85623768 572779171 /nfs/dbraw/zinc/77/91/71/572779171.db2.gz WCQJCNFTTKBUNK-MRVPVSSYSA-N 2 2 187.287 -0.208 10 0 ABAELP C[NH2+][C@@H](C[NH3+])CC(=O)NC(C)C 85625928 572779270 /nfs/dbraw/zinc/77/92/70/572779270.db2.gz PJQFGOHUFMORRD-SSDOTTSWSA-N 2 2 173.260 -0.552 10 0 ABAELP CCNC(=O)C[C@@H](C[NH3+])[NH2+]C1CC1 85625004 572779285 /nfs/dbraw/zinc/77/92/85/572779285.db2.gz YEVLBQIKNGMAGG-QMMMGPOBSA-N 2 2 185.271 -0.408 10 0 ABAELP 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/nfs/dbraw/zinc/12/40/55/573124055.db2.gz LLFMETTYGGINHR-RXMQYKEDSA-N 2 2 129.207 -0.818 10 0 ABAELP C[NH2+][C@@H]1CCC[NH2+]1 114822687 573124885 /nfs/dbraw/zinc/12/48/85/573124885.db2.gz MXVPZFVOVXXPOB-YFKPBYRVSA-N 2 2 100.165 -0.085 10 0 ABAELP C[C@@H]1C[N@H+](C)C[C@@H]1[NH2+]CCC(N)=O 308277102 573127879 /nfs/dbraw/zinc/12/78/79/573127879.db2.gz VMNSVPYRUOAXLH-SFYZADRCSA-N 2 2 185.271 -0.599 10 0 ABAELP C[C@@H]1C[N@@H+](C)C[C@@H]1[NH2+]CCC(N)=O 308277102 573127882 /nfs/dbraw/zinc/12/78/82/573127882.db2.gz VMNSVPYRUOAXLH-SFYZADRCSA-N 2 2 185.271 -0.599 10 0 ABAELP C[N@@H+]1CC[C@H](C(N)[NH3+])C1 259337254 573127903 /nfs/dbraw/zinc/12/79/03/573127903.db2.gz LLFMETTYGGINHR-YFKPBYRVSA-N 2 2 129.207 -0.818 10 0 ABAELP C[N@H+]1CC[C@H](C(N)[NH3+])C1 259337254 573127908 /nfs/dbraw/zinc/12/79/08/573127908.db2.gz LLFMETTYGGINHR-YFKPBYRVSA-N 2 2 129.207 -0.818 10 0 ABAELP C[C@@H]1C[N@H+](C)C[C@H]1[NH2+]CCC(N)=O 308277100 573127984 /nfs/dbraw/zinc/12/79/84/573127984.db2.gz 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CCOC[C@@H]([NH3+])C[NH3+] 104655420 573134074 /nfs/dbraw/zinc/13/40/74/573134074.db2.gz AVWRLQUSLZOCPI-YFKPBYRVSA-N 2 2 118.180 -0.691 10 0 ABAELP C[NH2+]C[C@H]1C[N@H+](CCOC)CCN1 259339800 573134098 /nfs/dbraw/zinc/13/40/98/573134098.db2.gz SFUARNRRTJADNV-VIFPVBQESA-N 2 2 187.287 -0.874 10 0 ABAELP C[NH2+]C[C@H]1C[N@@H+](CCOC)CCN1 259339800 573134102 /nfs/dbraw/zinc/13/41/02/573134102.db2.gz SFUARNRRTJADNV-VIFPVBQESA-N 2 2 187.287 -0.874 10 0 ABAELP Cc1cc(N(C)C(=[NH2+])NC(N)=[NH2+])no1 238283975 573134322 /nfs/dbraw/zinc/13/43/22/573134322.db2.gz NDPJZGPETORUSV-UHFFFAOYSA-N 2 2 196.214 -0.163 10 0 ABAELP [NH3+]C[C@@H](CO)C1=CN2CC[NH+]=C2S1 215074946 573136457 /nfs/dbraw/zinc/13/64/57/573136457.db2.gz BWCMNMCCNHNOLK-LURJTMIESA-N 2 2 199.279 -0.187 10 0 ABAELP [NH3+][C@@H](CO)CC1=CN2CC[NH+]=C2S1 215075111 573136810 /nfs/dbraw/zinc/13/68/10/573136810.db2.gz LIQMIYWYTVVTPB-ZCFIWIBFSA-N 2 2 199.279 -0.044 10 0 ABAELP CNC(=O)CC[NH2+][C@@H]1C[N@H+](C)C[C@@H]1C 308507521 573136855 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104663707 573143340 /nfs/dbraw/zinc/14/33/40/573143340.db2.gz DBZOOKAPQJYCON-LURJTMIESA-N 2 2 153.185 -0.254 10 0 ABAELP [NH3+][C@@H](CO)CNC1=[NH+]CCCC1 215075339 573144095 /nfs/dbraw/zinc/14/40/95/573144095.db2.gz MKNZMSNFTWFGFP-SSDOTTSWSA-N 2 2 171.244 -0.522 10 0 ABAELP [NH3+][C@H](CO)CNC1=[NH+]CCSC1 215075980 573143735 /nfs/dbraw/zinc/14/37/35/573143735.db2.gz WZDXWJDSCOQONT-LURJTMIESA-N 2 2 189.284 -0.959 10 0 ABAELP C[C@]([NH3+])(CO)c1cc(N)cc[nH+]1 104663266 573146157 /nfs/dbraw/zinc/14/61/57/573146157.db2.gz SHNFTNHZTKUXAN-QMMMGPOBSA-N 2 2 167.212 -0.170 10 0 ABAELP Cn1cnc(CC[NH2+]CC[NH3+])c1 313312886 573145020 /nfs/dbraw/zinc/14/50/20/573145020.db2.gz ZCMFEGQQRNEXPD-UHFFFAOYSA-N 2 2 168.244 -0.489 10 0 ABAELP Cn1c[nH+]c(CC[NH2+]CC[NH3+])c1 313312886 573145025 /nfs/dbraw/zinc/14/50/25/573145025.db2.gz ZCMFEGQQRNEXPD-UHFFFAOYSA-N 3 2 168.244 -0.489 10 0 ABAELP [NH3+][C@H](CO)[C@@H]([NH3+])c1cc[nH]c1 259343666 573145134 /nfs/dbraw/zinc/14/51/34/573145134.db2.gz 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