smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c([C@@H]2OCC[C@@H]2[NH3+])cnn1C 86553542 533952549 /nfs/dbraw/zinc/95/25/49/533952549.db2.gz IMEFHYRQGSBUQA-IUCAKERBSA-N 1 0 181.239 0.517 20 0 ACADRO Cc1c([C@H]2OCC[C@H]2[NH3+])cnn1C 86553539 533958795 /nfs/dbraw/zinc/95/87/95/533958795.db2.gz IMEFHYRQGSBUQA-RKDXNWHRSA-N 1 0 181.239 0.517 20 0 ACADRO CC(=O)NCCC1CC[NH+](C)CC1 219910060 534363203 /nfs/dbraw/zinc/36/32/03/534363203.db2.gz ZQXVXNKUHHUOMP-UHFFFAOYSA-N 1 0 184.283 0.854 20 0 ACADRO [NH3+][C@H]1CCO[C@H]1c1cccnc1 86249003 534731061 /nfs/dbraw/zinc/73/10/61/534731061.db2.gz LYPUGHDFPYWKIG-IUCAKERBSA-N 1 0 164.208 0.870 20 0 ACADRO CC(C)(C)OC(=O)N[C@@H]1C[C@H]1C[NH3+] 101745747 534896525 /nfs/dbraw/zinc/89/65/25/534896525.db2.gz CYNGHIIXUHRJOA-NKWVEPMBSA-N 1 0 186.255 0.858 20 0 ACADRO CC(C)(C)[C@H]1NC(=O)CC[C@@H]1[NH3+] 306452349 535100452 /nfs/dbraw/zinc/10/04/52/535100452.db2.gz UYXSBBSVXALBRA-XPUUQOCRSA-N 1 0 170.256 0.638 20 0 ACADRO CCC(=O)N1CCC[C@@H](CC[NH3+])C1 82590954 535301650 /nfs/dbraw/zinc/30/16/50/535301650.db2.gz ACIYNYSKWZUZKX-VIFPVBQESA-N 1 0 184.283 0.984 20 0 ACADRO CC(C)CC(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 251419456 535379824 /nfs/dbraw/zinc/37/98/24/535379824.db2.gz PMHICPICTCCHEN-MBTKJCJQSA-N 1 0 182.267 0.367 20 0 ACADRO CC[C@@H](C(N)=O)[N@@H+]1CCC[C@@H](C)C1 216197026 535451385 /nfs/dbraw/zinc/45/13/85/535451385.db2.gz PRVYMNOPRPEECO-BDAKNGLRSA-N 1 0 184.283 0.982 20 0 ACADRO CC[NH+](CC)[C@@H]1CCN(C(C)=O)C1 81559138 535664123 /nfs/dbraw/zinc/66/41/23/535664123.db2.gz AQSMTJNLQPGKGI-SNVBAGLBSA-N 1 0 184.283 0.949 20 0 ACADRO CCN(C)C(=O)N1CC[C@@H]([NH3+])[C@H](C)C1 86885787 535728957 /nfs/dbraw/zinc/72/89/57/535728957.db2.gz BGADFIZECNCTSM-RKDXNWHRSA-N 1 0 199.298 0.727 20 0 ACADRO CCN(C)C(=O)N1CC[C@@H]([NH3+])[C@@H](C)C1 86885791 535729426 /nfs/dbraw/zinc/72/94/26/535729426.db2.gz BGADFIZECNCTSM-DTWKUNHWSA-N 1 0 199.298 0.727 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)c1ccncc1 82578492 535778780 /nfs/dbraw/zinc/77/87/80/535778780.db2.gz SNDOPFXFMWSAHX-SECBINFHSA-N 1 0 193.250 0.549 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)c1ccccn1 82578490 535778943 /nfs/dbraw/zinc/77/89/43/535778943.db2.gz XKQYIOAHOIVAJP-MRVPVSSYSA-N 1 0 193.250 0.549 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)c1ccoc1 82578592 535778952 /nfs/dbraw/zinc/77/89/52/535778952.db2.gz ADNDBILYIMSPJR-MRVPVSSYSA-N 1 0 182.223 0.747 20 0 ACADRO CCNC(=O)N1CC[C@H]([NH3+])[C@H](C)C1 86885819 535791990 /nfs/dbraw/zinc/79/19/90/535791990.db2.gz DHVKFSDFIFUDBS-SFYZADRCSA-N 1 0 185.271 0.385 20 0 ACADRO CC[C@@H](O)C[N@@H+]1CCC[C@](C)(O)C1 252727802 535812859 /nfs/dbraw/zinc/81/28/59/535812859.db2.gz PXOZPHWCWGOVQC-ZJUUUORDSA-N 1 0 187.283 0.604 20 0 ACADRO CN(CC[NH3+])C(=O)[C@@H]1[C@H]2CCC[C@H]21 249980229 536367649 /nfs/dbraw/zinc/36/76/49/536367649.db2.gz KTMDTEMOLZCXNL-BRPSZJMVSA-N 1 0 182.267 0.450 20 0 ACADRO CC(C)[NH+](CCNC(N)=O)C(C)C 19276915 537777467 /nfs/dbraw/zinc/77/74/67/537777467.db2.gz LTJDVNNSDGPINV-UHFFFAOYSA-N 1 0 187.287 0.774 20 0 ACADRO CC(C)[NH2+]CC(C)(C)C(N)=O 17549817 537777863 /nfs/dbraw/zinc/77/78/63/537777863.db2.gz NDZNAQKCLXFSTM-UHFFFAOYSA-N 1 0 158.245 0.496 20 0 ACADRO CC(C)(C)[C@@H](CO)[NH2+]CCF 18681670 537777874 /nfs/dbraw/zinc/77/78/74/537777874.db2.gz MQAYYDDLALXNRU-SSDOTTSWSA-N 1 0 163.236 0.953 20 0 ACADRO O[C@@H]1CC[C@H]2CC[NH2+][C@@H]2C1 18504835 537777974 /nfs/dbraw/zinc/77/79/74/537777974.db2.gz WPMCENBDLQRRNM-XLPZGREQSA-N 1 0 141.214 0.509 20 0 ACADRO OCC[N@@H+]1CCC[C@H]1C1CC1 17977683 537778131 /nfs/dbraw/zinc/77/81/31/537778131.db2.gz NCICMWZAXHFTET-VIFPVBQESA-N 1 0 155.241 0.853 20 0 ACADRO O[C@@H]1CC[C@@H]2CC[NH2+][C@@H]2C1 18504831 537778549 /nfs/dbraw/zinc/77/85/49/537778549.db2.gz WPMCENBDLQRRNM-BWZBUEFSSA-N 1 0 141.214 0.509 20 0 ACADRO COC(C)(C)C[N@H+](C)CCO 17666325 537778768 /nfs/dbraw/zinc/77/87/68/537778768.db2.gz JFLABFCHVDFDQJ-UHFFFAOYSA-N 1 0 161.245 0.336 20 0 ACADRO OCC[N@@H+]1CCC[C@@H]1C1CC1 17977682 537779420 /nfs/dbraw/zinc/77/94/20/537779420.db2.gz NCICMWZAXHFTET-SECBINFHSA-N 1 0 155.241 0.853 20 0 ACADRO CC(C)(C)[C@H](CO)[NH2+]CCF 18681672 537779434 /nfs/dbraw/zinc/77/94/34/537779434.db2.gz MQAYYDDLALXNRU-ZETCQYMHSA-N 1 0 163.236 0.953 20 0 ACADRO C[C@H]([NH2+]CCOCCO)c1ccco1 20198733 537781661 /nfs/dbraw/zinc/78/16/61/537781661.db2.gz VCUHBMQBKRNIAE-VIFPVBQESA-N 1 0 199.250 0.939 20 0 ACADRO C[C@@H]([NH2+]CCOCCO)c1ccco1 20198731 537782606 /nfs/dbraw/zinc/78/26/06/537782606.db2.gz VCUHBMQBKRNIAE-SECBINFHSA-N 1 0 199.250 0.939 20 0 ACADRO CC(C)[NH2+]CCNC(=O)C(C)C 20125277 537783177 /nfs/dbraw/zinc/78/31/77/537783177.db2.gz UHOPVPFSRDDVPT-UHFFFAOYSA-N 1 0 172.272 0.757 20 0 ACADRO CC(C)[NH2+][C@H](C)C(=O)N(C)C 20307332 537785117 /nfs/dbraw/zinc/78/51/17/537785117.db2.gz NKYCSQIJMKQCBS-SSDOTTSWSA-N 1 0 158.245 0.461 20 0 ACADRO CCCNC(=O)[C@@H](C)[NH2+]CC 20314316 537784630 /nfs/dbraw/zinc/78/46/30/537784630.db2.gz YAZJBNHITRFYHO-SSDOTTSWSA-N 1 0 158.245 0.511 20 0 ACADRO CCCNC(=O)[C@H](C)[NH2+]CC 20314320 537784951 /nfs/dbraw/zinc/78/49/51/537784951.db2.gz YAZJBNHITRFYHO-ZETCQYMHSA-N 1 0 158.245 0.511 20 0 ACADRO CC[NH2+][C@@H](C)C(=O)NCC(C)C 20314309 537785019 /nfs/dbraw/zinc/78/50/19/537785019.db2.gz KAGKKYWESVWKOO-QMMMGPOBSA-N 1 0 172.272 0.757 20 0 ACADRO CC[NH2+][C@H](C)C(=O)NCC(C)C 20314312 537785386 /nfs/dbraw/zinc/78/53/86/537785386.db2.gz KAGKKYWESVWKOO-MRVPVSSYSA-N 1 0 172.272 0.757 20 0 ACADRO Cc1ccc(C[NH2+][C@H](C)C(N)=O)cc1 20309384 537785510 /nfs/dbraw/zinc/78/55/10/537785510.db2.gz QQFQJCQRGICHRJ-SECBINFHSA-N 1 0 192.262 0.958 20 0 ACADRO CCCC[N@H+](CC)CC(N)=O 32016259 537786034 /nfs/dbraw/zinc/78/60/34/537786034.db2.gz UUWGNJYQEXEOKR-UHFFFAOYSA-N 1 0 158.245 0.594 20 0 ACADRO CC[NH+](CCOC)CCOC 32137267 537786953 /nfs/dbraw/zinc/78/69/53/537786953.db2.gz GPGSCEBBGUVLCN-UHFFFAOYSA-N 1 0 161.245 0.601 20 0 ACADRO CCCC[N@H+](CC)[C@H](C)C(N)=O 32023572 537787311 /nfs/dbraw/zinc/78/73/11/537787311.db2.gz AXRDUGKOSRWDOP-MRVPVSSYSA-N 1 0 172.272 0.982 20 0 ACADRO CCc1ncn2c1C[NH2+]CC2 24564982 537787978 /nfs/dbraw/zinc/78/79/78/537787978.db2.gz YEJQZIOTOMXDIM-UHFFFAOYSA-N 1 0 151.213 0.549 20 0 ACADRO COCC[NH+](CCOC)CCOC 31426673 537788238 /nfs/dbraw/zinc/78/82/38/537788238.db2.gz QYOCMIVPWWBWGX-UHFFFAOYSA-N 1 0 191.271 0.228 20 0 ACADRO CO[C@@H](C)C[N@H+](C)C[C@@H](C)OC 32137285 537788476 /nfs/dbraw/zinc/78/84/76/537788476.db2.gz ATGAFZXCJQNPRG-DTORHVGOSA-N 1 0 175.272 0.988 20 0 ACADRO CO[C@H](C)C[NH+](C)C[C@@H](C)OC 32137286 537788635 /nfs/dbraw/zinc/78/86/35/537788635.db2.gz ATGAFZXCJQNPRG-RKDXNWHRSA-N 1 0 175.272 0.988 20 0 ACADRO CCCC[N@H+](CC)[C@@H](C)C(N)=O 32023569 537788672 /nfs/dbraw/zinc/78/86/72/537788672.db2.gz AXRDUGKOSRWDOP-QMMMGPOBSA-N 1 0 172.272 0.982 20 0 ACADRO CC(C)C[NH2+][C@H](C)C(N)=O 26515393 537788793 /nfs/dbraw/zinc/78/87/93/537788793.db2.gz XWHJBDXDTHWSOZ-ZCFIWIBFSA-N 1 0 144.218 0.106 20 0 ACADRO CCC[NH+](CCC)[C@@H](C)C(N)=O 32023564 537788806 /nfs/dbraw/zinc/78/88/06/537788806.db2.gz GHLGXENMMIAJSV-QMMMGPOBSA-N 1 0 172.272 0.982 20 0 ACADRO OCC[NH2+]CC1Cc2ccccc2C1 33641160 537789214 /nfs/dbraw/zinc/78/92/14/537789214.db2.gz SMZFKUHJUPOJKT-UHFFFAOYSA-N 1 0 191.274 0.983 20 0 ACADRO C[C@H]([NH2+]CC1CC1)C(=O)N(C)C 26515764 537789651 /nfs/dbraw/zinc/78/96/51/537789651.db2.gz HYCPEYHMQQXETF-ZETCQYMHSA-N 1 0 170.256 0.463 20 0 ACADRO CC(C)[N@H+](CCO)C1CC1 23810741 537789968 /nfs/dbraw/zinc/78/99/68/537789968.db2.gz QPCAZBHKQYQUJC-UHFFFAOYSA-N 1 0 143.230 0.852 20 0 ACADRO CO[C@@H](C)C[NH+](C)C[C@H](C)OC 32137287 537790028 /nfs/dbraw/zinc/79/00/28/537790028.db2.gz ATGAFZXCJQNPRG-IUCAKERBSA-N 1 0 175.272 0.988 20 0 ACADRO C[C@H]([NH2+]CC1CC1)C(=O)N1CCCC1 26516672 537790199 /nfs/dbraw/zinc/79/01/99/537790199.db2.gz BTYUQXUXVZXCAJ-VIFPVBQESA-N 1 0 196.294 0.997 20 0 ACADRO CCNC(=O)[C@@H]1C[C@@H]2CC[C@H]1[NH2+]2 675073407 537790662 /nfs/dbraw/zinc/79/06/62/537790662.db2.gz WIRQMSHSGIEKMU-XLPZGREQSA-N 1 0 168.240 0.263 20 0 ACADRO CCCC[N@@H+]1CC[C@@H](CO)[C@H](O)C1 34562470 537791226 /nfs/dbraw/zinc/79/12/26/537791226.db2.gz ZEIYMYGHPOIDHH-VHSXEESVSA-N 1 0 187.283 0.462 20 0 ACADRO C[C@@H](C(=O)N(C)C)[NH+](C)C 34334345 537791710 /nfs/dbraw/zinc/79/17/10/537791710.db2.gz VXEGBOQHXMWDSA-LURJTMIESA-N 1 0 144.218 0.025 20 0 ACADRO C[C@H]([NH2+][C@H](C)C(=O)N(C)C)C1CC1 35140351 537797276 /nfs/dbraw/zinc/79/72/76/537797276.db2.gz IACYLWKVCRKZGL-JGVFFNPUSA-N 1 0 184.283 0.851 20 0 ACADRO CCCC[NH+]1CCC(C(N)=O)CC1 34060977 537793047 /nfs/dbraw/zinc/79/30/47/537793047.db2.gz PWVIGOPEAZKAPB-UHFFFAOYSA-N 1 0 184.283 0.984 20 0 ACADRO CCCC[NH+](CCCO)CCCO 34498300 537793502 /nfs/dbraw/zinc/79/35/02/537793502.db2.gz RBNVHPGVKOQNNW-UHFFFAOYSA-N 1 0 189.299 0.853 20 0 ACADRO [NH3+]CC(F)(F)Cn1ccnc1 34439412 537793662 /nfs/dbraw/zinc/79/36/62/537793662.db2.gz AUIRPCWFTFPUAL-UHFFFAOYSA-N 1 0 161.155 0.477 20 0 ACADRO CCCN(CC1CC1)C(=O)C[NH2+]C 35141383 537794551 /nfs/dbraw/zinc/79/45/51/537794551.db2.gz JUBGYMDRVKWGSS-UHFFFAOYSA-N 1 0 184.283 0.854 20 0 ACADRO CCCNC(=O)C[NH2+][C@@H](C)C1CC1 35142387 537794924 /nfs/dbraw/zinc/79/49/24/537794924.db2.gz NUWIEFMRNAQKKZ-QMMMGPOBSA-N 1 0 184.283 0.901 20 0 ACADRO CC[C@@H](C)C[N@H+](C)CCO 35649627 537795185 /nfs/dbraw/zinc/79/51/85/537795185.db2.gz INFVVVDHEQXDDE-MRVPVSSYSA-N 1 0 145.246 0.957 20 0 ACADRO C[C@H]([NH2+][C@H](C)c1cccnc1)C(N)=O 35124315 537795262 /nfs/dbraw/zinc/79/52/62/537795262.db2.gz NOFOXGPWJLOBLK-SFYZADRCSA-N 1 0 193.250 0.606 20 0 ACADRO C[C@H]([NH2+][C@@H](C)c1cccnc1)C(N)=O 35124312 537795331 /nfs/dbraw/zinc/79/53/31/537795331.db2.gz NOFOXGPWJLOBLK-YUMQZZPRSA-N 1 0 193.250 0.606 20 0 ACADRO CC(C)NC(=O)C[NH2+][C@H](C)C1CC1 35142326 537795620 /nfs/dbraw/zinc/79/56/20/537795620.db2.gz WQTXMUNTTIAGFV-MRVPVSSYSA-N 1 0 184.283 0.899 20 0 ACADRO C[N@H+](CCCO)Cc1cccnc1 35141709 537795631 /nfs/dbraw/zinc/79/56/31/537795631.db2.gz NRGLWKWHZASUAY-UHFFFAOYSA-N 1 0 180.251 0.896 20 0 ACADRO CCC(CC)C[NH2+][C@H](C)C(N)=O 35148872 537795743 /nfs/dbraw/zinc/79/57/43/537795743.db2.gz OHVMQALTNIQJCL-SSDOTTSWSA-N 1 0 172.272 0.886 20 0 ACADRO OCCC[N@@H+]1CCC[C@H](CO)C1 35150648 537795898 /nfs/dbraw/zinc/79/58/98/537795898.db2.gz JCAUDCMJHYNERJ-VIFPVBQESA-N 1 0 173.256 0.073 20 0 ACADRO OCCC[N@@H+]1CCC[C@@H](CO)C1 35150649 537796424 /nfs/dbraw/zinc/79/64/24/537796424.db2.gz JCAUDCMJHYNERJ-SECBINFHSA-N 1 0 173.256 0.073 20 0 ACADRO C[C@H]([NH2+][C@H](C)C(N)=O)c1cccnc1 35124320 537796559 /nfs/dbraw/zinc/79/65/59/537796559.db2.gz NOFOXGPWJLOBLK-JGVFFNPUSA-N 1 0 193.250 0.606 20 0 ACADRO Cc1ccccc1C[NH2+][C@H](C)C(N)=O 35141917 537797324 /nfs/dbraw/zinc/79/73/24/537797324.db2.gz ZATQGQKJHJYQAI-SECBINFHSA-N 1 0 192.262 0.958 20 0 ACADRO CC(C)NC(=O)C[NH2+][C@@H](C)C1CC1 35142324 537797341 /nfs/dbraw/zinc/79/73/41/537797341.db2.gz WQTXMUNTTIAGFV-QMMMGPOBSA-N 1 0 184.283 0.899 20 0 ACADRO CC(C)[NH2+]C[C@H](O)COCC1CC1 34978724 537797657 /nfs/dbraw/zinc/79/76/57/537797657.db2.gz SFVMGHXAEJPBBH-JTQLQIEISA-N 1 0 187.283 0.772 20 0 ACADRO C[C@@H]([NH2+]C[C@@H]1CC=CCC1)C(N)=O 35148860 537797685 /nfs/dbraw/zinc/79/76/85/537797685.db2.gz URPBXIMTSYFCBN-RKDXNWHRSA-N 1 0 182.267 0.806 20 0 ACADRO CCCNC(=O)C[NH2+][C@H](C)C1CC1 35142388 537797703 /nfs/dbraw/zinc/79/77/03/537797703.db2.gz NUWIEFMRNAQKKZ-MRVPVSSYSA-N 1 0 184.283 0.901 20 0 ACADRO C[N@H+](CCCO)[C@H]1CCSC1 35649633 537797802 /nfs/dbraw/zinc/79/78/02/537797802.db2.gz VWKGDTJTKIBBAU-QMMMGPOBSA-N 1 0 175.297 0.806 20 0 ACADRO C[C@H]([NH2+][C@H](C)C1CC1)C(=O)N(C)C 35140349 537797843 /nfs/dbraw/zinc/79/78/43/537797843.db2.gz IACYLWKVCRKZGL-SFYZADRCSA-N 1 0 184.283 0.851 20 0 ACADRO CC[C@H](C)C[N@H+](C)CCO 35649628 537797919 /nfs/dbraw/zinc/79/79/19/537797919.db2.gz INFVVVDHEQXDDE-QMMMGPOBSA-N 1 0 145.246 0.957 20 0 ACADRO CC(C)[NH2+]C[C@@H](O)COCC1CC1 34978726 537798136 /nfs/dbraw/zinc/79/81/36/537798136.db2.gz SFVMGHXAEJPBBH-SNVBAGLBSA-N 1 0 187.283 0.772 20 0 ACADRO C[N@H+](CCCO)CCc1ccccn1 35116614 537798145 /nfs/dbraw/zinc/79/81/45/537798145.db2.gz 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CC(=O)N1CC[C@H](C[NH3+])[C@@H](C)C1 82855174 537887447 /nfs/dbraw/zinc/88/74/47/537887447.db2.gz HZNXWYDNRRVDIS-IONNQARKSA-N 1 0 170.256 0.450 20 0 ACADRO CC[C@@H]1CCN(C(C)=O)C[C@H]1[NH3+] 82855185 537887573 /nfs/dbraw/zinc/88/75/73/537887573.db2.gz FTEKBJIEFRKFEZ-RKDXNWHRSA-N 1 0 170.256 0.592 20 0 ACADRO C[NH2+][C@H]1CCC[C@@H](S(C)(=O)=O)C1 82818509 537887666 /nfs/dbraw/zinc/88/76/66/537887666.db2.gz WZWWXNPPUKJQRC-JGVFFNPUSA-N 1 0 191.296 0.562 20 0 ACADRO C[C@H]([NH3+])C(=O)CC1CC1 82836176 537887867 /nfs/dbraw/zinc/88/78/67/537887867.db2.gz YKRABPYAJIYSLY-YFKPBYRVSA-N 1 0 127.187 0.703 20 0 ACADRO CCC(=O)[C@@H]1CC[NH2+]C1 82836180 537887909 /nfs/dbraw/zinc/88/79/09/537887909.db2.gz XKMGAZZTZOOPKU-ZCFIWIBFSA-N 1 0 127.187 0.575 20 0 ACADRO CC[C@H]1CCN(C(C)=O)C[C@@H]1[NH3+] 82855184 537887938 /nfs/dbraw/zinc/88/79/38/537887938.db2.gz FTEKBJIEFRKFEZ-IUCAKERBSA-N 1 0 170.256 0.592 20 0 ACADRO Cc1cc([C@H](O)CC[NH3+])sn1 82867783 537887992 /nfs/dbraw/zinc/88/79/92/537887992.db2.gz 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Cc1cc([C@@H](O)CC[NH3+])sn1 82867784 537889534 /nfs/dbraw/zinc/88/95/34/537889534.db2.gz XZWAXXRJWNAYCY-LURJTMIESA-N 1 0 172.253 0.834 20 0 ACADRO Cc1csc([C@@H](O)CC[NH3+])n1 82867857 537889776 /nfs/dbraw/zinc/88/97/76/537889776.db2.gz WADZHWGJLQRKEE-LURJTMIESA-N 1 0 172.253 0.834 20 0 ACADRO Cc1nn(C)nc1[C@@H](C)[NH3+] 82838135 537889784 /nfs/dbraw/zinc/88/97/84/537889784.db2.gz SKOOSEMVQQPLSE-SCSAIBSYSA-N 1 0 140.190 0.143 20 0 ACADRO Cc1cc(C(=O)CN)sn1 82845463 537889839 /nfs/dbraw/zinc/88/98/39/537889839.db2.gz HABPVBKNONHEJV-UHFFFAOYSA-N 1 0 156.210 0.593 20 0 ACADRO Cc1ccncc1[C@@H](O)CC[NH3+] 82852090 537889878 /nfs/dbraw/zinc/88/98/78/537889878.db2.gz CASYVKSGQPTKAL-VIFPVBQESA-N 1 0 166.224 0.772 20 0 ACADRO CC[C@H]1CCN(C(C)=O)C[C@H]1[NH3+] 82855186 537889904 /nfs/dbraw/zinc/88/99/04/537889904.db2.gz FTEKBJIEFRKFEZ-DTWKUNHWSA-N 1 0 170.256 0.592 20 0 ACADRO Cc1cn(C)nc1CC[NH3+] 82837615 537890023 /nfs/dbraw/zinc/89/00/23/537890023.db2.gz OWYRGIVGRVMLAG-UHFFFAOYSA-N 1 0 139.202 0.230 20 0 ACADRO Cc1ccc([C@@H](O)CC[NH3+])nc1 82852122 537890174 /nfs/dbraw/zinc/89/01/74/537890174.db2.gz ZVQVOXRTEFRMFQ-VIFPVBQESA-N 1 0 166.224 0.772 20 0 ACADRO CCS(=O)(=O)[C@H]1CCC[C@@H]([NH3+])C1 82818517 537890185 /nfs/dbraw/zinc/89/01/85/537890185.db2.gz ICDMQYFWMPIFQB-SFYZADRCSA-N 1 0 191.296 0.691 20 0 ACADRO CC(=O)N1CC[C@@H](C[NH3+])[C@H](C)C1 82855175 537890267 /nfs/dbraw/zinc/89/02/67/537890267.db2.gz HZNXWYDNRRVDIS-APPZFPTMSA-N 1 0 170.256 0.450 20 0 ACADRO CNCC(=O)c1cc(C)ns1 82855088 537890316 /nfs/dbraw/zinc/89/03/16/537890316.db2.gz FKICLPYXNUYXFJ-UHFFFAOYSA-N 1 0 170.237 0.854 20 0 ACADRO C[NH2+]CC(=O)c1cccnc1 82840351 537890387 /nfs/dbraw/zinc/89/03/87/537890387.db2.gz QLHVNVRZVVLVQN-UHFFFAOYSA-N 1 0 150.181 0.484 20 0 ACADRO CC(=O)N1CC[C@@H](C[NH3+])[C@@H](C)C1 82855176 537890692 /nfs/dbraw/zinc/89/06/92/537890692.db2.gz HZNXWYDNRRVDIS-CBAPKCEASA-N 1 0 170.256 0.450 20 0 ACADRO C[NH2+][C@@H]1CCC[C@@H](S(C)(=O)=O)C1 82818508 537890924 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82836174 537891178 /nfs/dbraw/zinc/89/11/78/537891178.db2.gz FWJBRLWPRGFCOQ-UHFFFAOYSA-N 1 0 127.187 0.575 20 0 ACADRO Cc1ccc([C@H](O)CC[NH3+])nc1 82852121 537891420 /nfs/dbraw/zinc/89/14/20/537891420.db2.gz ZVQVOXRTEFRMFQ-SECBINFHSA-N 1 0 166.224 0.772 20 0 ACADRO C[NH2+][C@@H]1CCC[C@H](S(C)(=O)=O)C1 82818506 537891433 /nfs/dbraw/zinc/89/14/33/537891433.db2.gz WZWWXNPPUKJQRC-SFYZADRCSA-N 1 0 191.296 0.562 20 0 ACADRO Cc1nccc([C@H](O)CC[NH3+])n1 82852849 537891523 /nfs/dbraw/zinc/89/15/23/537891523.db2.gz ROCDYBYEQBOZRY-MRVPVSSYSA-N 1 0 167.212 0.167 20 0 ACADRO C[C@H](C[NH3+])[C@@H](O)c1ccncc1 83021668 537892531 /nfs/dbraw/zinc/89/25/31/537892531.db2.gz DLBRLUOZCGGVOE-VXNVDRBHSA-N 1 0 166.224 0.710 20 0 ACADRO CC(=O)N1C[C@@H]([NH3+])[C@@H](C(F)(F)F)C1 82908497 537892573 /nfs/dbraw/zinc/89/25/73/537892573.db2.gz CSWLLQXRAWDKOG-NTSWFWBYSA-N 1 0 196.172 0.354 20 0 ACADRO C[C@@H](C[NH3+])[C@H](O)c1ccccn1 83021578 537892602 /nfs/dbraw/zinc/89/26/02/537892602.db2.gz 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537893404 /nfs/dbraw/zinc/89/34/04/537893404.db2.gz SHVSFODEFVZZHJ-GMSGAONNSA-N 1 0 179.219 0.687 20 0 ACADRO C[C@H](C[NH3+])[C@H](O)c1ccncc1 83021666 537893559 /nfs/dbraw/zinc/89/35/59/537893559.db2.gz DLBRLUOZCGGVOE-APPZFPTMSA-N 1 0 166.224 0.710 20 0 ACADRO Cc1cnc([C@H](O)CC[NH3+])s1 82867866 537893666 /nfs/dbraw/zinc/89/36/66/537893666.db2.gz CYKBRKRTULRACR-ZCFIWIBFSA-N 1 0 172.253 0.834 20 0 ACADRO CC(=O)N1C[C@@H]([NH3+])[C@H](C(F)(F)F)C1 82908498 537893693 /nfs/dbraw/zinc/89/36/93/537893693.db2.gz CSWLLQXRAWDKOG-PHDIDXHHSA-N 1 0 196.172 0.354 20 0 ACADRO C[C@H](C[NH3+])[C@@H](O)c1ccccn1 83021581 537893798 /nfs/dbraw/zinc/89/37/98/537893798.db2.gz UBNAHDJCWHLNTH-VXNVDRBHSA-N 1 0 166.224 0.710 20 0 ACADRO C[C@@H](C[NH3+])[C@@H](O)c1ccccn1 83021580 537894242 /nfs/dbraw/zinc/89/42/42/537894242.db2.gz UBNAHDJCWHLNTH-IONNQARKSA-N 1 0 166.224 0.710 20 0 ACADRO C[C@@H](C[NH3+])[C@H](O)c1ccncc1 83021662 537894290 /nfs/dbraw/zinc/89/42/90/537894290.db2.gz DLBRLUOZCGGVOE-CBAPKCEASA-N 1 0 166.224 0.710 20 0 ACADRO CC(=O)N1C[C@H]([NH3+])[C@H](C(F)(F)F)C1 82908500 537894321 /nfs/dbraw/zinc/89/43/21/537894321.db2.gz CSWLLQXRAWDKOG-RITPCOANSA-N 1 0 196.172 0.354 20 0 ACADRO Cc1cnccc1[C@H](O)CC[NH3+] 83269976 537894387 /nfs/dbraw/zinc/89/43/87/537894387.db2.gz CWLVXLLCTOYBPZ-SECBINFHSA-N 1 0 166.224 0.772 20 0 ACADRO CC1=NN(C)C(=O)C1[C@@H]1CC[NH2+]C1 83274070 537894572 /nfs/dbraw/zinc/89/45/72/537894572.db2.gz WWJYFPOKDCVPBH-SSDOTTSWSA-N 1 0 181.239 0.511 20 0 ACADRO C[C@H](C[NH3+])[C@H](O)c1ccccn1 83021579 537894596 /nfs/dbraw/zinc/89/45/96/537894596.db2.gz UBNAHDJCWHLNTH-APPZFPTMSA-N 1 0 166.224 0.710 20 0 ACADRO Cc1cnccc1[C@@H](O)CC[NH3+] 83269977 537895269 /nfs/dbraw/zinc/89/52/69/537895269.db2.gz CWLVXLLCTOYBPZ-VIFPVBQESA-N 1 0 166.224 0.772 20 0 ACADRO CC1=NN(C)C(=O)C1[C@H]1CC[NH2+]C1 83274071 537895483 /nfs/dbraw/zinc/89/54/83/537895483.db2.gz WWJYFPOKDCVPBH-ZETCQYMHSA-N 1 0 181.239 0.511 20 0 ACADRO COC(=O)C1(C[NH3+])CC(C)(C)C1 83161837 537895682 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171.240 0.123 20 0 ACADRO CC(C)[C@@H](O)C1(C[NH3+])CCOCC1 85915153 537920141 /nfs/dbraw/zinc/92/01/41/537920141.db2.gz CTGORSGPPQQIEG-SECBINFHSA-N 1 0 187.283 0.759 20 0 ACADRO [NH3+]CC1([C@H](O)C2CC2)CCOCC1 85916929 537920151 /nfs/dbraw/zinc/92/01/51/537920151.db2.gz SZPNQIRVLVQGCY-SECBINFHSA-N 1 0 185.267 0.513 20 0 ACADRO CC[C@H](O)[C@]1(C[NH3+])CCOC1 85918882 537920166 /nfs/dbraw/zinc/92/01/66/537920166.db2.gz QXTMRSBKVJLFIY-YUMQZZPRSA-N 1 0 159.229 0.123 20 0 ACADRO C[C@@H](O)C1(C[NH3+])CCCC1 85918522 537920200 /nfs/dbraw/zinc/92/02/00/537920200.db2.gz DPZHJXXADFRLJO-SSDOTTSWSA-N 1 0 143.230 0.886 20 0 ACADRO CC(C)(C[NH3+])[C@H](O)[C@H]1CCCOC1 85917797 537920261 /nfs/dbraw/zinc/92/02/61/537920261.db2.gz DEVLEVIMRXFRDP-DTWKUNHWSA-N 1 0 187.283 0.759 20 0 ACADRO CC(C)(C[NH3+])[C@H](O)[C@@H]1CCCOC1 85917791 537920295 /nfs/dbraw/zinc/92/02/95/537920295.db2.gz DEVLEVIMRXFRDP-RKDXNWHRSA-N 1 0 187.283 0.759 20 0 ACADRO [NH3+]C[C@]1([C@H](O)C2CC2)CCOC1 85916887 537920300 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537926871 /nfs/dbraw/zinc/92/68/71/537926871.db2.gz YNRIUPDJWRDXMO-XPUUQOCRSA-N 1 0 169.228 0.048 20 0 ACADRO C[C@@H](C[NH3+])[C@@H](O)c1cncn1C 85926085 537927379 /nfs/dbraw/zinc/92/73/79/537927379.db2.gz YNRIUPDJWRDXMO-POYBYMJQSA-N 1 0 169.228 0.048 20 0 ACADRO [NH3+]C[C@@]1(C2(O)CCC2)CCOC1 85926705 537927424 /nfs/dbraw/zinc/92/74/24/537927424.db2.gz XTGOWOHTKZMMGR-QMMMGPOBSA-N 1 0 171.240 0.267 20 0 ACADRO Cn1cncc1[C@H](O)C(C)(C)C[NH3+] 85926140 537927478 /nfs/dbraw/zinc/92/74/78/537927478.db2.gz LXAOSQPVFFOFQQ-QMMMGPOBSA-N 1 0 183.255 0.438 20 0 ACADRO CC[C@H](C[NH3+])C1(O)CCC(=O)CC1 85923560 537927864 /nfs/dbraw/zinc/92/78/64/537927864.db2.gz OKVTWEYZEJSVIY-MRVPVSSYSA-N 1 0 185.267 0.846 20 0 ACADRO Cn1cncc1[C@@H](O)C(C)(C)C[NH3+] 85926135 537927972 /nfs/dbraw/zinc/92/79/72/537927972.db2.gz LXAOSQPVFFOFQQ-MRVPVSSYSA-N 1 0 183.255 0.438 20 0 ACADRO CCNC(=O)NC[C@H]1CCCCC[NH2+]1 725269412 537927987 /nfs/dbraw/zinc/92/79/87/537927987.db2.gz KTDXUJRGSXFNQX-SECBINFHSA-N 1 0 199.298 0.838 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SJCBNNRWFOLVAD-VDTYLAMSSA-N 1 0 183.211 0.427 20 0 ACADRO Cn1ccnc1[C@@H](O)C(C)(C)C[NH3+] 306614336 538308087 /nfs/dbraw/zinc/30/80/87/538308087.db2.gz AHHNDGZRDWAXTM-SSDOTTSWSA-N 1 0 183.255 0.438 20 0 ACADRO Cc1noc([C@H]2C[NH2+]C[C@H](C)O2)n1 306613121 538308121 /nfs/dbraw/zinc/30/81/21/538308121.db2.gz NLVBACSJZOOTRS-CAHLUQPWSA-N 1 0 183.211 0.427 20 0 ACADRO Cc1nnc([C@@H]2C[NH2+]C[C@H](C)O2)o1 306618572 538308142 /nfs/dbraw/zinc/30/81/42/538308142.db2.gz SJCBNNRWFOLVAD-FSPLSTOPSA-N 1 0 183.211 0.427 20 0 ACADRO Cc1nnc([C@H]2C[NH2+]C[C@H](C)O2)o1 306618571 538308154 /nfs/dbraw/zinc/30/81/54/538308154.db2.gz SJCBNNRWFOLVAD-CAHLUQPWSA-N 1 0 183.211 0.427 20 0 ACADRO Cc1noc([C@@H]2C[NH2+]C[C@@H](C)O2)n1 306613124 538308177 /nfs/dbraw/zinc/30/81/77/538308177.db2.gz NLVBACSJZOOTRS-VDTYLAMSSA-N 1 0 183.211 0.427 20 0 ACADRO Cn1ccnc1[C@H](O)C(C)(C)C[NH3+] 306614337 538308226 /nfs/dbraw/zinc/30/82/26/538308226.db2.gz AHHNDGZRDWAXTM-ZETCQYMHSA-N 1 0 183.255 0.438 20 0 ACADRO CCn1nccc1[C@H]1OCC[C@@H]1[NH3+] 306732397 538308807 /nfs/dbraw/zinc/30/88/07/538308807.db2.gz MJBHGYWPSXCQHB-CBAPKCEASA-N 1 0 181.239 0.692 20 0 ACADRO N[C@H]1C[NH2+]C[C@@H]1c1cc(F)cc(F)c1 306716533 538308849 /nfs/dbraw/zinc/30/88/49/538308849.db2.gz FYBQFHJIWWIAHL-ZJUUUORDSA-N 1 0 198.216 0.979 20 0 ACADRO C[C@H](C(=O)[C@H]1CCOC1)[C@H]1CCC[NH2+]1 306772913 538308903 /nfs/dbraw/zinc/30/89/03/538308903.db2.gz HWQVDBFJIOUBNR-LPEHRKFASA-N 1 0 197.278 0.980 20 0 ACADRO N[C@H]1C[NH2+]C[C@H]1c1cc(F)cc(F)c1 306716530 538309140 /nfs/dbraw/zinc/30/91/40/538309140.db2.gz FYBQFHJIWWIAHL-UWVGGRQHSA-N 1 0 198.216 0.979 20 0 ACADRO CON(C)C(=O)[C@H]1CCC[NH2+][C@H]1C 306737786 538309408 /nfs/dbraw/zinc/30/94/08/538309408.db2.gz RQPQAVVBXVGTNF-YUMQZZPRSA-N 1 0 186.255 0.394 20 0 ACADRO CC(C)(C[NH3+])[C@H](O)c1csnn1 306720284 538309464 /nfs/dbraw/zinc/30/94/64/538309464.db2.gz MVGKPKGHQXLDQW-ZCFIWIBFSA-N 1 0 187.268 0.556 20 0 ACADRO N[C@@H]1C[NH2+]C[C@@H]1c1cc(F)cc(F)c1 306716527 538309479 /nfs/dbraw/zinc/30/94/79/538309479.db2.gz FYBQFHJIWWIAHL-NXEZZACHSA-N 1 0 198.216 0.979 20 0 ACADRO Cc1cnn(C)c1[C@@H](O)[C@H](C)C[NH3+] 306767948 538309507 /nfs/dbraw/zinc/30/95/07/538309507.db2.gz YQAGJHSARKEOHK-MUWHJKNJSA-N 1 0 183.255 0.357 20 0 ACADRO C[C@H](C(=O)[C@H]1CCOC1)[C@@H]1CCC[NH2+]1 306772911 538309526 /nfs/dbraw/zinc/30/95/26/538309526.db2.gz HWQVDBFJIOUBNR-GUBZILKMSA-N 1 0 197.278 0.980 20 0 ACADRO CCn1nccc1[C@@H]1OCC[C@@H]1[NH3+] 306732399 538309543 /nfs/dbraw/zinc/30/95/43/538309543.db2.gz MJBHGYWPSXCQHB-IONNQARKSA-N 1 0 181.239 0.692 20 0 ACADRO CON(C)C(=O)[C@@H]1CCC[NH2+][C@H]1C 306737784 538309587 /nfs/dbraw/zinc/30/95/87/538309587.db2.gz RQPQAVVBXVGTNF-JGVFFNPUSA-N 1 0 186.255 0.394 20 0 ACADRO Cc1cnn(C)c1[C@H](O)[C@H](C)C[NH3+] 306767931 538309592 /nfs/dbraw/zinc/30/95/92/538309592.db2.gz YQAGJHSARKEOHK-HZGVNTEJSA-N 1 0 183.255 0.357 20 0 ACADRO CC(C)(C[NH3+])[C@@H](O)c1csnn1 306720283 538309607 /nfs/dbraw/zinc/30/96/07/538309607.db2.gz MVGKPKGHQXLDQW-LURJTMIESA-N 1 0 187.268 0.556 20 0 ACADRO N[C@@H]1C[NH2+]C[C@H]1c1cc(F)cc(F)c1 306716531 538309650 /nfs/dbraw/zinc/30/96/50/538309650.db2.gz FYBQFHJIWWIAHL-VHSXEESVSA-N 1 0 198.216 0.979 20 0 ACADRO Cc1cnn(C)c1[C@H](O)[C@@H](C)C[NH3+] 306767940 538309658 /nfs/dbraw/zinc/30/96/58/538309658.db2.gz YQAGJHSARKEOHK-IMTBSYHQSA-N 1 0 183.255 0.357 20 0 ACADRO CON(C)C(=O)[C@H]1CCC[NH2+][C@@H]1C 306737785 538309802 /nfs/dbraw/zinc/30/98/02/538309802.db2.gz RQPQAVVBXVGTNF-SFYZADRCSA-N 1 0 186.255 0.394 20 0 ACADRO CCn1nccc1[C@H]1OCC[C@H]1[NH3+] 306732395 538309864 /nfs/dbraw/zinc/30/98/64/538309864.db2.gz MJBHGYWPSXCQHB-APPZFPTMSA-N 1 0 181.239 0.692 20 0 ACADRO C[C@H](C(=O)[C@@H]1CCOC1)[C@@H]1CCC[NH2+]1 306772910 538309871 /nfs/dbraw/zinc/30/98/71/538309871.db2.gz HWQVDBFJIOUBNR-AEJSXWLSSA-N 1 0 197.278 0.980 20 0 ACADRO Cc1nnsc1[C@H](O)C1(C[NH3+])CC1 306732669 538309932 /nfs/dbraw/zinc/30/99/32/538309932.db2.gz MMIRRRSUGURYMT-ZETCQYMHSA-N 1 0 199.279 0.619 20 0 ACADRO Cc1cnn(C)c1[C@@H](O)[C@@H](C)C[NH3+] 306767958 538310080 /nfs/dbraw/zinc/31/00/80/538310080.db2.gz YQAGJHSARKEOHK-RCOVLWMOSA-N 1 0 183.255 0.357 20 0 ACADRO C[C@H](C(=O)[C@@H]1CCOC1)[C@H]1CCC[NH2+]1 306772912 538310168 /nfs/dbraw/zinc/31/01/68/538310168.db2.gz HWQVDBFJIOUBNR-IVZWLZJFSA-N 1 0 197.278 0.980 20 0 ACADRO Cn1ccc([C@@H](O)C(C)(C)C[NH3+])n1 306846511 538310689 /nfs/dbraw/zinc/31/06/89/538310689.db2.gz JZITYMHXSWXFTL-MRVPVSSYSA-N 1 0 183.255 0.438 20 0 ACADRO Cn1ccc([C@H](O)C(C)(C)C[NH3+])n1 306846512 538310848 /nfs/dbraw/zinc/31/08/48/538310848.db2.gz JZITYMHXSWXFTL-QMMMGPOBSA-N 1 0 183.255 0.438 20 0 ACADRO COC1CC2(C1)[NH2+]CCc1nc[nH]c12 306869883 538311112 /nfs/dbraw/zinc/31/11/12/538311112.db2.gz SQMQWGUAGAYZNT-UHFFFAOYSA-N 1 0 193.250 0.560 20 0 ACADRO CC1(C)CN(C(=O)C2CCC2)C[C@@H]1[NH3+] 306855182 538311137 /nfs/dbraw/zinc/31/11/37/538311137.db2.gz VKLDPTKNZSLUBD-VIFPVBQESA-N 1 0 196.294 0.982 20 0 ACADRO O=C(C[C@H]1CCC[NH2+]1)c1ccncn1 306880219 538311263 /nfs/dbraw/zinc/31/12/63/538311263.db2.gz KMFMVUZTRBTLKH-MRVPVSSYSA-N 1 0 191.234 0.801 20 0 ACADRO CC1(C)CN(C(=O)C2CCC2)C[C@H]1[NH3+] 306855181 538311519 /nfs/dbraw/zinc/31/15/19/538311519.db2.gz VKLDPTKNZSLUBD-SECBINFHSA-N 1 0 196.294 0.982 20 0 ACADRO O=C(C[C@@H]1CCC[NH2+]1)c1ccncn1 306880220 538311771 /nfs/dbraw/zinc/31/17/71/538311771.db2.gz KMFMVUZTRBTLKH-QMMMGPOBSA-N 1 0 191.234 0.801 20 0 ACADRO C[C@H](C[NH3+])[C@@H](O)c1cnccn1 307034687 538312544 /nfs/dbraw/zinc/31/25/44/538312544.db2.gz TWPSBYDDDMSWCR-HTRCEHHLSA-N 1 0 167.212 0.105 20 0 ACADRO C[C@H](C[NH3+])[C@H](O)c1cnccn1 307034689 538312649 /nfs/dbraw/zinc/31/26/49/538312649.db2.gz TWPSBYDDDMSWCR-SVRRBLITSA-N 1 0 167.212 0.105 20 0 ACADRO C[C@@H](C[NH3+])[C@H](O)c1cnccn1 307034690 538312655 /nfs/dbraw/zinc/31/26/55/538312655.db2.gz TWPSBYDDDMSWCR-XPUUQOCRSA-N 1 0 167.212 0.105 20 0 ACADRO C[C@@H](C[NH3+])[C@@H](O)c1cnccn1 307034688 538312752 /nfs/dbraw/zinc/31/27/52/538312752.db2.gz TWPSBYDDDMSWCR-POYBYMJQSA-N 1 0 167.212 0.105 20 0 ACADRO CCCN(C)C[C@@H]1CC[NH2+]1 307162832 538313389 /nfs/dbraw/zinc/31/33/89/538313389.db2.gz YSWSYNGFKAZRHM-QMMMGPOBSA-N 1 0 142.246 0.690 20 0 ACADRO CCCN(C)C[C@H]1CC[NH2+]1 307162830 538313566 /nfs/dbraw/zinc/31/35/66/538313566.db2.gz YSWSYNGFKAZRHM-MRVPVSSYSA-N 1 0 142.246 0.690 20 0 ACADRO Nc1ncn(CC[NH+]2CCCCC2)n1 307159536 538313613 /nfs/dbraw/zinc/31/36/13/538313613.db2.gz JJBMDWHJNVFNDO-UHFFFAOYSA-N 1 0 195.270 0.346 20 0 ACADRO CC[C@H](C[NH3+])[C@@]1(O)COCC1(C)C 307260959 538313852 /nfs/dbraw/zinc/31/38/52/538313852.db2.gz UKOHZJKIKYESAX-SCZZXKLOSA-N 1 0 187.283 0.759 20 0 ACADRO [NH3+][C@H](C[C@H]1CCOC1)c1ncccn1 307258663 538313890 /nfs/dbraw/zinc/31/38/90/538313890.db2.gz CITCPURJKKBGTE-RKDXNWHRSA-N 1 0 193.250 0.903 20 0 ACADRO CC[C@@H](C[NH3+])[C@]1(O)COCC1(C)C 307260960 538313920 /nfs/dbraw/zinc/31/39/20/538313920.db2.gz UKOHZJKIKYESAX-WCBMZHEXSA-N 1 0 187.283 0.759 20 0 ACADRO [NH3+]CC1([C@H](O)c2ccncc2)CC1 307297556 538313941 /nfs/dbraw/zinc/31/39/41/538313941.db2.gz SGGDHQJFLYVPMZ-SECBINFHSA-N 1 0 178.235 0.854 20 0 ACADRO Cc1cn(C[C@@H]2CCC[N@H+]2C)nc1N 307290072 538313952 /nfs/dbraw/zinc/31/39/52/538313952.db2.gz ZUZNCNATHNYRPD-VIFPVBQESA-N 1 0 194.282 0.868 20 0 ACADRO [NH3+][C@H](C[C@@H]1CCOC1)c1ncccn1 307258661 538314028 /nfs/dbraw/zinc/31/40/28/538314028.db2.gz CITCPURJKKBGTE-DTWKUNHWSA-N 1 0 193.250 0.903 20 0 ACADRO CC(C)(C[NH3+])[C@H](O)c1cncnc1 307249179 538314206 /nfs/dbraw/zinc/31/42/06/538314206.db2.gz IXWDEQBYZGSZPQ-MRVPVSSYSA-N 1 0 181.239 0.495 20 0 ACADRO Cc1cn(C[C@H]2CCC[N@H+]2C)nc1N 307290071 538314226 /nfs/dbraw/zinc/31/42/26/538314226.db2.gz ZUZNCNATHNYRPD-SECBINFHSA-N 1 0 194.282 0.868 20 0 ACADRO [NH3+]CC1([C@@H](O)c2ccncc2)CC1 307297558 538314400 /nfs/dbraw/zinc/31/44/00/538314400.db2.gz SGGDHQJFLYVPMZ-VIFPVBQESA-N 1 0 178.235 0.854 20 0 ACADRO CC[C@H](C[NH3+])[C@]1(O)COCC1(C)C 307260958 538314550 /nfs/dbraw/zinc/31/45/50/538314550.db2.gz UKOHZJKIKYESAX-PSASIEDQSA-N 1 0 187.283 0.759 20 0 ACADRO [NH3+][C@@H](C[C@H]1CCOC1)c1ncccn1 307258660 538314571 /nfs/dbraw/zinc/31/45/71/538314571.db2.gz CITCPURJKKBGTE-BDAKNGLRSA-N 1 0 193.250 0.903 20 0 ACADRO Cn1ccc([C@@H](O)C2(C[NH3+])CC2)n1 307249226 538314635 /nfs/dbraw/zinc/31/46/35/538314635.db2.gz JFIVJIDHCFNYSY-MRVPVSSYSA-N 1 0 181.239 0.192 20 0 ACADRO CC[C@@H](C[NH3+])[C@@]1(O)COCC1(C)C 307260961 538314781 /nfs/dbraw/zinc/31/47/81/538314781.db2.gz UKOHZJKIKYESAX-WPRPVWTQSA-N 1 0 187.283 0.759 20 0 ACADRO [NH3+][C@@H](C[C@@H]1CCOC1)c1ncccn1 307258662 538314828 /nfs/dbraw/zinc/31/48/28/538314828.db2.gz CITCPURJKKBGTE-IUCAKERBSA-N 1 0 193.250 0.903 20 0 ACADRO CC(C)(C[NH3+])[C@@H](O)c1cncnc1 307249180 538314838 /nfs/dbraw/zinc/31/48/38/538314838.db2.gz IXWDEQBYZGSZPQ-QMMMGPOBSA-N 1 0 181.239 0.495 20 0 ACADRO O=C1NCCC[NH2+]C12CCCC2 307272620 538314859 /nfs/dbraw/zinc/31/48/59/538314859.db2.gz GCMWRLUFIKNYQL-UHFFFAOYSA-N 1 0 168.240 0.409 20 0 ACADRO Cn1ccc([C@H](O)C2(C[NH3+])CC2)n1 307249227 538314912 /nfs/dbraw/zinc/31/49/12/538314912.db2.gz JFIVJIDHCFNYSY-QMMMGPOBSA-N 1 0 181.239 0.192 20 0 ACADRO COCC(=O)CC1([NH3+])CC1 307351320 538315292 /nfs/dbraw/zinc/31/52/92/538315292.db2.gz UHKLXMVNAOZWSS-UHFFFAOYSA-N 1 0 143.186 0.083 20 0 ACADRO C[C@H](C[NH3+])[C@](C)(O)c1ccccn1 307360624 538315350 /nfs/dbraw/zinc/31/53/50/538315350.db2.gz GEWSDUAVVKLBFB-SCZZXKLOSA-N 1 0 180.251 0.884 20 0 ACADRO Cc1nnsc1[C@@H](O)[C@H](C)C[NH3+] 307388548 538315490 /nfs/dbraw/zinc/31/54/90/538315490.db2.gz OGVCIDKDJQXBFU-XINAWCOVSA-N 1 0 187.268 0.475 20 0 ACADRO CC(C)NC(=O)N1C[C@H]([NH3+])C(C)(C)C1 307446259 538315670 /nfs/dbraw/zinc/31/56/70/538315670.db2.gz WMSYEGWGLKGHJV-QMMMGPOBSA-N 1 0 199.298 0.774 20 0 ACADRO CCN1CC[C@H]2CC[NH2+]C[C@H]21 307352281 538315722 /nfs/dbraw/zinc/31/57/22/538315722.db2.gz VDMGNVHIHQPQDF-RKDXNWHRSA-N 1 0 154.257 0.690 20 0 ACADRO Cn1cncc1[C@@H](O)C1(C[NH3+])CC1 307409183 538315805 /nfs/dbraw/zinc/31/58/05/538315805.db2.gz NDZMOTXVDBRGCY-MRVPVSSYSA-N 1 0 181.239 0.192 20 0 ACADRO Cc1nnsc1[C@H](O)[C@@H](C)C[NH3+] 307388543 538315841 /nfs/dbraw/zinc/31/58/41/538315841.db2.gz OGVCIDKDJQXBFU-UJURSFKZSA-N 1 0 187.268 0.475 20 0 ACADRO Cn1cncc1[C@H](O)C1(C[NH3+])CC1 307409184 538315882 /nfs/dbraw/zinc/31/58/82/538315882.db2.gz NDZMOTXVDBRGCY-QMMMGPOBSA-N 1 0 181.239 0.192 20 0 ACADRO CCN1CC[NH+]([C@H]2CC[C@@H]2O)CC1 307463866 538315939 /nfs/dbraw/zinc/31/59/39/538315939.db2.gz GUOIVNPPXBEUPW-UWVGGRQHSA-N 1 0 184.283 0.147 20 0 ACADRO C[C@H](C[NH3+])[C@@](C)(O)c1ccccn1 307360623 538316079 /nfs/dbraw/zinc/31/60/79/538316079.db2.gz GEWSDUAVVKLBFB-PSASIEDQSA-N 1 0 180.251 0.884 20 0 ACADRO [NH3+]CC1([C@H](O)[C@@H]2CCOC2)CC1 307405295 538316131 /nfs/dbraw/zinc/31/61/31/538316131.db2.gz JWAGWEVAYFSCJL-HTQZYQBOSA-N 1 0 171.240 0.123 20 0 ACADRO [NH3+]CC[C@@H](O)CC(F)(F)F 307355971 538316104 /nfs/dbraw/zinc/31/61/04/538316104.db2.gz YTCYGTNJYROVLV-SCSAIBSYSA-N 1 0 157.135 0.649 20 0 ACADRO CCN1CC[NH+]([C@H]2CC[C@H]2O)CC1 307463869 538316163 /nfs/dbraw/zinc/31/61/63/538316163.db2.gz GUOIVNPPXBEUPW-VHSXEESVSA-N 1 0 184.283 0.147 20 0 ACADRO [NH3+]CC1([C@@H](O)[C@H]2CCOC2)CC1 307405315 538316235 /nfs/dbraw/zinc/31/62/35/538316235.db2.gz JWAGWEVAYFSCJL-YUMQZZPRSA-N 1 0 171.240 0.123 20 0 ACADRO CC(C)NC(=O)N1C[C@@H]([NH3+])C(C)(C)C1 307446258 538316315 /nfs/dbraw/zinc/31/63/15/538316315.db2.gz WMSYEGWGLKGHJV-MRVPVSSYSA-N 1 0 199.298 0.774 20 0 ACADRO Nc1cccc([C@@H]2C[NH2+]C[C@@H]2N)c1 307377495 538316322 /nfs/dbraw/zinc/31/63/22/538316322.db2.gz WCYCDLRMCMFFME-UWVGGRQHSA-N 1 0 177.251 0.283 20 0 ACADRO [NH3+]CC[C@H](O)CC(F)(F)F 307355970 538316346 /nfs/dbraw/zinc/31/63/46/538316346.db2.gz YTCYGTNJYROVLV-BYPYZUCNSA-N 1 0 157.135 0.649 20 0 ACADRO CCN1CC[NH+]([C@@H]2CC[C@H]2O)CC1 307463864 538316433 /nfs/dbraw/zinc/31/64/33/538316433.db2.gz GUOIVNPPXBEUPW-NXEZZACHSA-N 1 0 184.283 0.147 20 0 ACADRO [NH3+]CC1([C@H](O)[C@H]2CCOC2)CC1 307405302 538316485 /nfs/dbraw/zinc/31/64/85/538316485.db2.gz JWAGWEVAYFSCJL-JGVFFNPUSA-N 1 0 171.240 0.123 20 0 ACADRO C[C@@H](C[NH3+])[C@@](C)(O)c1ccccn1 307360625 538316517 /nfs/dbraw/zinc/31/65/17/538316517.db2.gz GEWSDUAVVKLBFB-WCBMZHEXSA-N 1 0 180.251 0.884 20 0 ACADRO Nc1cccc([C@H]2C[NH2+]C[C@@H]2N)c1 307377497 538316530 /nfs/dbraw/zinc/31/65/30/538316530.db2.gz WCYCDLRMCMFFME-ZJUUUORDSA-N 1 0 177.251 0.283 20 0 ACADRO Nc1cccc([C@@H]2C[NH2+]C[C@H]2N)c1 307377496 538316559 /nfs/dbraw/zinc/31/65/59/538316559.db2.gz WCYCDLRMCMFFME-VHSXEESVSA-N 1 0 177.251 0.283 20 0 ACADRO CCN1CC[C@@H]2CC[NH2+]C[C@H]21 307352280 538316565 /nfs/dbraw/zinc/31/65/65/538316565.db2.gz VDMGNVHIHQPQDF-DTWKUNHWSA-N 1 0 154.257 0.690 20 0 ACADRO Cc1nnsc1[C@H](O)[C@H](C)C[NH3+] 307388533 538316594 /nfs/dbraw/zinc/31/65/94/538316594.db2.gz OGVCIDKDJQXBFU-INEUFUBQSA-N 1 0 187.268 0.475 20 0 ACADRO CCN1CC[NH+]([C@@H]2CC[C@@H]2O)CC1 307463870 538316618 /nfs/dbraw/zinc/31/66/18/538316618.db2.gz GUOIVNPPXBEUPW-ZJUUUORDSA-N 1 0 184.283 0.147 20 0 ACADRO [NH3+]CC1([C@@H](O)[C@@H]2CCOC2)CC1 307405309 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0.139 20 0 ACADRO [NH3+]CCC(=O)NC/C=C\Cl 1122414888 757836475 /nfs/dbraw/zinc/83/64/75/757836475.db2.gz YHOQDZSROCGOHK-IWQZZHSRSA-N 1 0 162.620 0.204 20 0 ACADRO CC(C)[C@H](C)C(=O)NCC1([NH3+])CC1 1122348615 757836552 /nfs/dbraw/zinc/83/65/52/757836552.db2.gz KWHHNRIXSCOVMW-QMMMGPOBSA-N 1 0 184.283 0.886 20 0 ACADRO [NH3+]C1(C(=O)NC/C=C/Cl)CC1 1122328929 757836757 /nfs/dbraw/zinc/83/67/57/757836757.db2.gz ZNKAUHDZUNNQAO-DAFODLJHSA-N 1 0 174.631 0.346 20 0 ACADRO CCC(=O)NCC[NH2+]CC[C@@H](C)F 1122350422 757836613 /nfs/dbraw/zinc/83/66/13/757836613.db2.gz ZPUQAPAVECFJCA-MRVPVSSYSA-N 1 0 190.262 0.850 20 0 ACADRO CC(C)(C[NH3+])C(=O)NC/C=C\Cl 1122328635 757836690 /nfs/dbraw/zinc/83/66/90/757836690.db2.gz RADLREWYENKQLS-ARJAWSKDSA-N 1 0 190.674 0.840 20 0 ACADRO C[C@@H]([NH3+])C(=O)NC/C=C/Cl 1122414602 757836830 /nfs/dbraw/zinc/83/68/30/757836830.db2.gz TUELGBVQLOWXBY-WVSAJJKCSA-N 1 0 162.620 0.202 20 0 ACADRO CC[C@@H](CC(F)(F)F)NC(=O)C[NH3+] 1122367827 757836841 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O=C(NCC[NH2+]CC1CC1)C1CCC1 1122456940 757837325 /nfs/dbraw/zinc/83/73/25/757837325.db2.gz RWYCVIXIFSXFBT-UHFFFAOYSA-N 1 0 196.294 0.902 20 0 ACADRO CC[NH2+]CC(=O)NC/C=C/Cl 1122413909 757837453 /nfs/dbraw/zinc/83/74/53/757837453.db2.gz FONMBRQVBMSWAA-ONEGZZNKSA-N 1 0 176.647 0.465 20 0 ACADRO [NH3+]CCC(=O)NC/C=C/Cl 1122414887 757837510 /nfs/dbraw/zinc/83/75/10/757837510.db2.gz YHOQDZSROCGOHK-HNQUOIGGSA-N 1 0 162.620 0.204 20 0 ACADRO CC(C)(C[NH3+])C(=O)NC/C=C/Cl 1122328636 757837570 /nfs/dbraw/zinc/83/75/70/757837570.db2.gz RADLREWYENKQLS-ONEGZZNKSA-N 1 0 190.674 0.840 20 0 ACADRO CC(C)[C@@H](C)C(=O)NCC1([NH3+])CC1 1122348614 757837590 /nfs/dbraw/zinc/83/75/90/757837590.db2.gz KWHHNRIXSCOVMW-MRVPVSSYSA-N 1 0 184.283 0.886 20 0 ACADRO CSCC(C)(C)NC(=O)CC[NH3+] 1122320720 757837638 /nfs/dbraw/zinc/83/76/38/757837638.db2.gz IGGVFYIZYKTJKG-UHFFFAOYSA-N 1 0 190.312 0.593 20 0 ACADRO C[C@@H]([NH3+])C(=O)NC/C=C\Cl 1122414601 757837647 /nfs/dbraw/zinc/83/76/47/757837647.db2.gz 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/nfs/dbraw/zinc/83/84/76/757838476.db2.gz XFZYQWZBCPQTNM-UHFFFAOYSA-N 1 0 194.225 0.410 20 0 ACADRO CC(F)(F)C(=O)NCC[NH2+]CCF 1122523114 757838563 /nfs/dbraw/zinc/83/85/63/757838563.db2.gz KZRPSWCRJLKCFE-UHFFFAOYSA-N 1 0 198.188 0.317 20 0 ACADRO CC[C@@H](C)C(=O)N[C@H]1C[C@H]([NH3+])C1 1122489348 757839077 /nfs/dbraw/zinc/83/90/77/757839077.db2.gz RFDGATNIFDWLOF-BWZBUEFSSA-N 1 0 170.256 0.638 20 0 ACADRO [NH3+][C@H]1C[C@H](NC(=O)CC2CC2)C1 1122489544 757839121 /nfs/dbraw/zinc/83/91/21/757839121.db2.gz UREBNWRCZZQTNH-ZKCHVHJHSA-N 1 0 168.240 0.392 20 0 ACADRO CCCCC(=O)N[C@H]1C[C@H]([NH3+])C1 1122579187 757839514 /nfs/dbraw/zinc/83/95/14/757839514.db2.gz QXBLCPWOYOQVGH-ZKCHVHJHSA-N 1 0 170.256 0.783 20 0 ACADRO [NH3+][C@H]1C[C@H](NC(=O)C[C@@H]2CCOC2)C1 1122578572 757839573 /nfs/dbraw/zinc/83/95/73/757839573.db2.gz KWPWVRNFOZMASQ-CIUDSAMLSA-N 1 0 198.266 0.019 20 0 ACADRO CC(C)[C@H](C)C(=O)N[C@H]1C[C@H]([NH3+])C1 1122489087 757839604 /nfs/dbraw/zinc/83/96/04/757839604.db2.gz 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CC[C@H](O)C[NH2+]C[C@@H](O)CC(C)C 226112510 673968655 /nfs/dbraw/zinc/96/86/55/673968655.db2.gz KWYUJCLNZXISSO-UWVGGRQHSA-N 1 0 189.299 0.754 20 0 ACADRO CC(C)[C@@H](C)[N@H+](C)C[C@H](O)CO 167705103 673968726 /nfs/dbraw/zinc/96/87/26/673968726.db2.gz HMIWCONYEXMSNM-BDAKNGLRSA-N 1 0 175.272 0.316 20 0 ACADRO Cc1c([C@@H](C)[NH2+]C[C@@H](C)O)cnn1C 134539268 1169190109 /nfs/dbraw/zinc/19/01/09/1169190109.db2.gz PBRIBYWTKOMKER-HTQZYQBOSA-N 1 0 197.282 0.760 20 0 ACADRO [NH3+][C@@H]1CCN(CCCCCCO)C1 226410982 673968917 /nfs/dbraw/zinc/96/89/17/673968917.db2.gz PLUYORIMARWQBF-SNVBAGLBSA-N 1 0 186.299 0.572 20 0 ACADRO [NH3+][C@H]1CCN(CCCCCCO)C1 226419601 673969095 /nfs/dbraw/zinc/96/90/95/673969095.db2.gz PLUYORIMARWQBF-JTQLQIEISA-N 1 0 186.299 0.572 20 0 ACADRO C[C@@H](CN)[N@H+](C)CCCCCCO 226422168 673969117 /nfs/dbraw/zinc/96/91/17/673969117.db2.gz WBFLUKCZJVCEOB-JTQLQIEISA-N 1 0 188.315 0.818 20 0 ACADRO Cc1cccnc1C[NH2+][C@@H](C)CO 134768761 1169190345 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196.294 0.997 20 0 ACADRO CC[N@@H+]1CC[C@@](C)(NC(=O)C2CC2)C1 1046096057 674081271 /nfs/dbraw/zinc/08/12/71/674081271.db2.gz MTXRQZWIMMEDKM-LLVKDONJSA-N 1 0 196.294 0.997 20 0 ACADRO CC[N@@H+]1CC[C@](C)(NC(=O)C2CC2)C1 1046096060 674081374 /nfs/dbraw/zinc/08/13/74/674081374.db2.gz MTXRQZWIMMEDKM-NSHDSACASA-N 1 0 196.294 0.997 20 0 ACADRO CC[NH2+][C@H](C)[C@@H]1CCN(C(C)=O)C1 1047659774 674081567 /nfs/dbraw/zinc/08/15/67/674081567.db2.gz NOMYJFVTXHGRGF-PSASIEDQSA-N 1 0 184.283 0.853 20 0 ACADRO CC[NH2+][C@H](C)[C@H]1CCN(C(C)=O)C1 1047659779 674081595 /nfs/dbraw/zinc/08/15/95/674081595.db2.gz NOMYJFVTXHGRGF-SCZZXKLOSA-N 1 0 184.283 0.853 20 0 ACADRO CC[NH2+][C@@H](C)[C@@H]1CCN(C(C)=O)C1 1047659780 674081629 /nfs/dbraw/zinc/08/16/29/674081629.db2.gz NOMYJFVTXHGRGF-WCBMZHEXSA-N 1 0 184.283 0.853 20 0 ACADRO CC[NH2+][C@@H](C)[C@H]1CCN(C(C)=O)C1 1047659781 674081662 /nfs/dbraw/zinc/08/16/62/674081662.db2.gz NOMYJFVTXHGRGF-WPRPVWTQSA-N 1 0 184.283 0.853 20 0 ACADRO 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/nfs/dbraw/zinc/71/25/16/1170712516.db2.gz ZVAPKTXVUWIIHV-QXFUBDJGSA-N 1 0 198.266 0.019 20 0 ACADRO CC[C@H]1C[C@@H](NC2(C)C[NH2+]C2)CCO1 1577240223 1170712541 /nfs/dbraw/zinc/71/25/41/1170712541.db2.gz CZYCWRLAHKNUAH-UWVGGRQHSA-N 1 0 198.310 0.896 20 0 ACADRO CC[C@H](COC)NC1(C)C[NH2+]C1 1577093703 1170712592 /nfs/dbraw/zinc/71/25/92/1170712592.db2.gz XUAQJPLLFNMTSL-MRVPVSSYSA-N 1 0 172.272 0.363 20 0 ACADRO CC[C@@H]1C[C@H](N[C@H]2CC[NH2+][C@@H]2C)CO1 1577240298 1170712627 /nfs/dbraw/zinc/71/26/27/1170712627.db2.gz FBLXQXMYYHRTJD-YTWAJWBKSA-N 1 0 198.310 0.894 20 0 ACADRO CC[C@H]1CC[C@@H]1N[C@@H]1C[NH2+]C[C@H]1OC 1577246722 1170712633 /nfs/dbraw/zinc/71/26/33/1170712633.db2.gz OINXIZZUBUTIRG-UKKRHICBSA-N 1 0 198.310 0.751 20 0 ACADRO CC[C@@H](NCC[NH3+])c1noc(C)n1 1577175901 1170712646 /nfs/dbraw/zinc/71/26/46/1170712646.db2.gz LVFOBECNHFHXLQ-SSDOTTSWSA-N 1 0 184.243 0.377 20 0 ACADRO CCC1(CNC(=O)OC2C[NH2+]C2)CC1 1577220697 1170712656 /nfs/dbraw/zinc/71/26/56/1170712656.db2.gz IAPYOBNVTRJEEY-UHFFFAOYSA-N 1 0 198.266 0.875 20 0 ACADRO CC[C@]1(C)CCN(C(=O)[C@H]2C[C@H]2[NH3+])C1 1577204990 1170712692 /nfs/dbraw/zinc/71/26/92/1170712692.db2.gz GALRYAYWTVGCSM-IQJOONFLSA-N 1 0 196.294 0.982 20 0 ACADRO CC[C@@H]1[C@@H](C)CCN1C(=O)[C@H]1C[C@H]1[NH3+] 1577236636 1170712708 /nfs/dbraw/zinc/71/27/08/1170712708.db2.gz JXFLLRWIGJRKDC-AXTSPUMRSA-N 1 0 196.294 0.981 20 0 ACADRO CC[C@H]([NH3+])CNCc1nn(C)cc1C 1577124935 1170712753 /nfs/dbraw/zinc/71/27/53/1170712753.db2.gz YLDDBAVKFINKPH-VIFPVBQESA-N 1 0 196.298 0.555 20 0 ACADRO CC[C@H](NC(=O)OC1C[NH2+]C1)C1CC1 1577159378 1170712757 /nfs/dbraw/zinc/71/27/57/1170712757.db2.gz CZKPYNGQZZAIHZ-VIFPVBQESA-N 1 0 198.266 0.873 20 0 ACADRO CC[C@H](COC)N[C@H]1CC[NH2+][C@@H]1C 1577092621 1170712808 /nfs/dbraw/zinc/71/28/08/1170712808.db2.gz HROZUOMNOPDOKJ-BBBLOLIVSA-N 1 0 186.299 0.751 20 0 ACADRO CC[C@@H](COC)N[C@H]1C[C@H]2CC[C@@H]1[NH2+]2 1577092879 1170712818 /nfs/dbraw/zinc/71/28/18/1170712818.db2.gz KGMDNZMHWXVNAW-VLEAKVRGSA-N 1 0 198.310 0.894 20 0 ACADRO CC[C@H]1C[C@@H](N[C@H]2CC[NH2+][C@@H]2C)CO1 1577240299 1170712870 /nfs/dbraw/zinc/71/28/70/1170712870.db2.gz FBLXQXMYYHRTJD-ZNSHCXBVSA-N 1 0 198.310 0.894 20 0 ACADRO CC[C@H](CO)N1C[C@@H]([NH3+])[C@H](C)C1 1577088941 1170712899 /nfs/dbraw/zinc/71/28/99/1170712899.db2.gz HTDOTKFOMRRNKF-IWSPIJDZSA-N 1 0 172.272 0.036 20 0 ACADRO CC[C@H](NC[C@@H](C)[NH3+])c1noc(C)n1 1577176144 1170712953 /nfs/dbraw/zinc/71/29/53/1170712953.db2.gz UKLSHSNCSWVFQB-SVRRBLITSA-N 1 0 198.270 0.766 20 0 ACADRO CC[C@@H]([NH2+]C)C(=O)N1CC2(CCC2)C1 1577167493 1170712981 /nfs/dbraw/zinc/71/29/81/1170712981.db2.gz BJTXAGFPCFNZCR-SECBINFHSA-N 1 0 196.294 0.997 20 0 ACADRO CC[C@@H](COC)N[C@H]1CC[NH2+][C@@H]1C 1577092622 1170713015 /nfs/dbraw/zinc/71/30/15/1170713015.db2.gz HROZUOMNOPDOKJ-UTLUCORTSA-N 1 0 186.299 0.751 20 0 ACADRO CC[C@@H](NC(=O)OC1C[NH2+]C1)C1CC1 1577159377 1170713027 /nfs/dbraw/zinc/71/30/27/1170713027.db2.gz CZKPYNGQZZAIHZ-SECBINFHSA-N 1 0 198.266 0.873 20 0 ACADRO CC[C@@H](C)NC(=O)[C@H]1[C@H]2CC[NH2+]C[C@H]21 1576997785 1170713141 /nfs/dbraw/zinc/71/31/41/1170713141.db2.gz SNKRXGBWQDDPPU-RGOKHQFPSA-N 1 0 196.294 0.757 20 0 ACADRO CCC1(C)CN(C(=O)[C@H]2C[C@H]2[NH3+])C1 1577205840 1170713146 /nfs/dbraw/zinc/71/31/46/1170713146.db2.gz ZVBQKWXAZXANLJ-JGVFFNPUSA-N 1 0 182.267 0.592 20 0 ACADRO CCC(CC)NC(=O)OC1C[NH2+]C1 1577073955 1170713202 /nfs/dbraw/zinc/71/32/02/1170713202.db2.gz HVYCKKZHKYPMKA-UHFFFAOYSA-N 1 0 186.255 0.873 20 0 ACADRO CC[C@@H]([NH3+])CNCc1ccn(CC)n1 1577124484 1170713212 /nfs/dbraw/zinc/71/32/12/1170713212.db2.gz CSZZDYZCQYKKBQ-SECBINFHSA-N 1 0 196.298 0.730 20 0 ACADRO CC[C@H]([NH2+]C)C(=O)Nc1c[nH][nH]c1=O 1577171940 1170713227 /nfs/dbraw/zinc/71/32/27/1170713227.db2.gz CJAPDDSMJOPGGN-YFKPBYRVSA-N 1 0 198.226 0.052 20 0 ACADRO CC[C@@H](F)C(=O)N[C@H]1CC[NH2+][C@@H]1C 1577107389 1170713244 /nfs/dbraw/zinc/71/32/44/1170713244.db2.gz UXLMUFCAVBKCMT-PRJMDXOYSA-N 1 0 188.246 0.601 20 0 ACADRO CC[C@H]1C[C@H](NC2(C)C[NH2+]C2)CCO1 1577240225 1170713288 /nfs/dbraw/zinc/71/32/88/1170713288.db2.gz CZYCWRLAHKNUAH-ZJUUUORDSA-N 1 0 198.310 0.896 20 0 ACADRO CC[C@]1(NC(=O)[C@H]2C[C@H]2[NH3+])CCOC1 1577234273 1170713308 /nfs/dbraw/zinc/71/33/08/1170713308.db2.gz ZVAPKTXVUWIIHV-XKSSXDPKSA-N 1 0 198.266 0.019 20 0 ACADRO CC[C@@H](O)CN1CC[C@H]2C[NH2+]C[C@H]21 1577182009 1170713314 /nfs/dbraw/zinc/71/33/14/1170713314.db2.gz KRWJCZJPLREQTJ-IVZWLZJFSA-N 1 0 184.283 0.051 20 0 ACADRO CC[C@@H]1C[C@@H](NC2(C)C[NH2+]C2)CCO1 1577240224 1170713327 /nfs/dbraw/zinc/71/33/27/1170713327.db2.gz CZYCWRLAHKNUAH-VHSXEESVSA-N 1 0 198.310 0.896 20 0 ACADRO CC[C@@H]([NH3+])CN[C@@H](C)Cc1ccno1 1577124463 1170713337 /nfs/dbraw/zinc/71/33/37/1170713337.db2.gz BLTJZWGEUOMBQP-DTWKUNHWSA-N 1 0 197.282 0.933 20 0 ACADRO CC[C@H]([NH2+]C)C(=O)N1CC2(CCC2)C1 1577167494 1170713352 /nfs/dbraw/zinc/71/33/52/1170713352.db2.gz BJTXAGFPCFNZCR-VIFPVBQESA-N 1 0 196.294 0.997 20 0 ACADRO CC[C@@H](C)NC(=O)[C@@H]1[C@H]2CC[NH2+]C[C@H]21 1576997787 1170713358 /nfs/dbraw/zinc/71/33/58/1170713358.db2.gz SNKRXGBWQDDPPU-UTINFBMNSA-N 1 0 196.294 0.757 20 0 ACADRO CC[C@@H](C)CN[C@@H]1C[NH2+]C[C@H]1OC 1576993122 1170713399 /nfs/dbraw/zinc/71/33/99/1170713399.db2.gz RMJSGQIASKHWEC-OPRDCNLKSA-N 1 0 186.299 0.609 20 0 ACADRO CC[C@H](CN1C[C@H]2CC[NH2+]C[C@H]21)OC 1577085360 1170713419 /nfs/dbraw/zinc/71/34/19/1170713419.db2.gz KYPGZXBZJIVSIT-GMTAPVOTSA-N 1 0 198.310 0.705 20 0 ACADRO CCC1(CNC(=O)[C@H]2C[C@H]2[NH3+])CC1 1577221027 1170713485 /nfs/dbraw/zinc/71/34/85/1170713485.db2.gz RBCFAHPDUZEHEM-JGVFFNPUSA-N 1 0 182.267 0.640 20 0 ACADRO CC[C@H](N[C@@H]1C[NH2+]C[C@H]1OC)C1CC1 1577176113 1170713530 /nfs/dbraw/zinc/71/35/30/1170713530.db2.gz SMOMHKLSNPHUKL-HBNTYKKESA-N 1 0 198.310 0.751 20 0 ACADRO CC[C@H](CO)[N@@H+]1CC[C@@H](F)[C@H](N)C1 1577091212 1170713553 /nfs/dbraw/zinc/71/35/53/1170713553.db2.gz YWLLXSAAWIURHH-IWSPIJDZSA-N 1 0 190.262 0.128 20 0 ACADRO CC[C@@H]1C[C@@H](N[C@H]2CC[NH2+][C@@H]2C)CO1 1577240296 1170713573 /nfs/dbraw/zinc/71/35/73/1170713573.db2.gz FBLXQXMYYHRTJD-DBIOUOCHSA-N 1 0 198.310 0.894 20 0 ACADRO CC[C@@H](CN(C1CC1)C1C[NH2+]C1)OC 1577076928 1170713621 /nfs/dbraw/zinc/71/36/21/1170713621.db2.gz HFMFXEWXAZSXJS-NSHDSACASA-N 1 0 198.310 0.848 20 0 ACADRO CC[C@@H](NC[C@@H](C)[NH3+])c1noc(C)n1 1577176142 1170713647 /nfs/dbraw/zinc/71/36/47/1170713647.db2.gz UKLSHSNCSWVFQB-HTRCEHHLSA-N 1 0 198.270 0.766 20 0 ACADRO CC[C@H]([NH3+])CN[C@@H](C)Cc1ccno1 1577124464 1170713668 /nfs/dbraw/zinc/71/36/68/1170713668.db2.gz BLTJZWGEUOMBQP-IUCAKERBSA-N 1 0 197.282 0.933 20 0 ACADRO CC[C@@H](CO)N1C[C@@H]([NH3+])[C@H](C)C1 1577088940 1170713682 /nfs/dbraw/zinc/71/36/82/1170713682.db2.gz HTDOTKFOMRRNKF-HRDYMLBCSA-N 1 0 172.272 0.036 20 0 ACADRO CC[C@@H]1CC[C@H]1N[C@@H]1C[NH2+]C[C@H]1OC 1577246719 1170713728 /nfs/dbraw/zinc/71/37/28/1170713728.db2.gz OINXIZZUBUTIRG-GWOFURMSSA-N 1 0 198.310 0.751 20 0 ACADRO CC[C@H](COC)N[C@H]1C[C@H]2CC[C@@H]1[NH2+]2 1577092880 1170713782 /nfs/dbraw/zinc/71/37/82/1170713782.db2.gz KGMDNZMHWXVNAW-ZNSHCXBVSA-N 1 0 198.310 0.894 20 0 ACADRO CC[C@H]1[C@H](C)CCN1C(=O)[C@H]1C[C@H]1[NH3+] 1577236638 1170713805 /nfs/dbraw/zinc/71/38/05/1170713805.db2.gz JXFLLRWIGJRKDC-RGOKHQFPSA-N 1 0 196.294 0.981 20 0 ACADRO CC[C@@H]1C[C@H](NC2(C)C[NH2+]C2)CCO1 1577240222 1170713881 /nfs/dbraw/zinc/71/38/81/1170713881.db2.gz CZYCWRLAHKNUAH-NXEZZACHSA-N 1 0 198.310 0.896 20 0 ACADRO CCC(CC)NC(=O)N[C@H]1C[C@@H]([NH3+])C1 1577075626 1170713895 /nfs/dbraw/zinc/71/38/95/1170713895.db2.gz UMKRJLJNZWPWQW-OTSSQURYSA-N 1 0 199.298 0.964 20 0 ACADRO CC[C@@]1(C)CCN(C(=O)[C@H]2C[C@H]2[NH3+])C1 1577204991 1170713935 /nfs/dbraw/zinc/71/39/35/1170713935.db2.gz GALRYAYWTVGCSM-NGZCFLSTSA-N 1 0 196.294 0.982 20 0 ACADRO CC[C@H]([NH2+]C)C(=O)Nc1n[nH]nc1C 1577172047 1170713989 /nfs/dbraw/zinc/71/39/89/1170713989.db2.gz IKPYDQADXHMWIV-LURJTMIESA-N 1 0 197.242 0.050 20 0 ACADRO CC[C@@H](C)N(CC)C(=O)[C@H]1C[C@H]1[NH3+] 1576996689 1170714053 /nfs/dbraw/zinc/71/40/53/1170714053.db2.gz VOXLMYHWMZJYJW-HRDYMLBCSA-N 1 0 184.283 0.981 20 0 ACADRO CC[C@@H](CO)[N@@H+]1CC[C@@H](F)[C@H](N)C1 1577091205 1170714070 /nfs/dbraw/zinc/71/40/70/1170714070.db2.gz YWLLXSAAWIURHH-DJLDLDEBSA-N 1 0 190.262 0.128 20 0 ACADRO CC[C@@H](C)CCNC(=O)[C@H]1C[C@H]1[NH3+] 1576984812 1170714094 /nfs/dbraw/zinc/71/40/94/1170714094.db2.gz OIZUNPBNKKNYEE-HRDYMLBCSA-N 1 0 184.283 0.886 20 0 ACADRO CC[C@@H](N[C@@H]1C[NH2+]C[C@H]1OC)C1CC1 1577176112 1170714178 /nfs/dbraw/zinc/71/41/78/1170714178.db2.gz SMOMHKLSNPHUKL-GMTAPVOTSA-N 1 0 198.310 0.751 20 0 ACADRO CCC1(NC(=O)[C@H]2C[C@H]2[NH3+])CCC1 1577233401 1170714246 /nfs/dbraw/zinc/71/42/46/1170714246.db2.gz ILOWQCNEOQRQAT-JGVFFNPUSA-N 1 0 182.267 0.783 20 0 ACADRO CC[C@H](O)CN[C@]12CCC[C@H]1[NH2+]CC2 1577183323 1170714258 /nfs/dbraw/zinc/71/42/58/1170714258.db2.gz ZFXZTHAIXARUAD-AXFHLTTASA-N 1 0 198.310 0.632 20 0 ACADRO CC[C@@H](NC(=O)[C@H]1C[C@H]1C[NH3+])C1CC1 1577165229 1170714303 /nfs/dbraw/zinc/71/43/03/1170714303.db2.gz YOLDTTKRUQBPSG-LPEHRKFASA-N 1 0 196.294 0.886 20 0 ACADRO CC[C@H](NC(=O)[C@H]1C[C@H]1[NH3+])C1CC1 1577164405 1170714308 /nfs/dbraw/zinc/71/43/08/1170714308.db2.gz NDGAGXWEDWFPMZ-YIZRAAEISA-N 1 0 182.267 0.638 20 0 ACADRO CC[C@@H](NC[C@H](C)[NH3+])c1noc(C)n1 1577176143 1170714310 /nfs/dbraw/zinc/71/43/10/1170714310.db2.gz UKLSHSNCSWVFQB-POYBYMJQSA-N 1 0 198.270 0.766 20 0 ACADRO CC[C@H](C)NC(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@H]12 1576997703 1170714373 /nfs/dbraw/zinc/71/43/73/1170714373.db2.gz RIZLLFQEMBEIHT-GENCIFFESA-N 1 0 196.294 0.884 20 0 ACADRO CCC(F)(F)CNC(=O)[C@H]1C[C@H]1[NH3+] 1577104071 1170714387 /nfs/dbraw/zinc/71/43/87/1170714387.db2.gz HVVZECUJQFRTSU-NTSWFWBYSA-N 1 0 192.209 0.495 20 0 ACADRO CC[C@@H](C)CN(C)C(=O)[C@H]1C[C@H]1[NH3+] 1576985090 1170714399 /nfs/dbraw/zinc/71/43/99/1170714399.db2.gz QPZCCZZSGGUMPR-HRDYMLBCSA-N 1 0 184.283 0.838 20 0 ACADRO CC[C@@H]1[C@H](C)CCN1C(=O)[C@H]1C[C@H]1[NH3+] 1577236639 1170714429 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/nfs/dbraw/zinc/74/13/17/1170741317.db2.gz WUGNEWXOKPFHEP-UHFFFAOYSA-N 1 0 191.278 0.842 20 0 ACADRO Cc1nocc1NC(=O)[C@H]1C[C@H]1C[NH3+] 1579925620 1170741332 /nfs/dbraw/zinc/74/13/32/1170741332.db2.gz WQGNFHLQNGFQKK-BQBZGAKWSA-N 1 0 195.222 0.516 20 0 ACADRO Cc1cn(C)nc1CNC[C@@H]1CC[NH2+]1 1579818926 1170741341 /nfs/dbraw/zinc/74/13/41/1170741341.db2.gz UKORGSZGLQXDTK-VIFPVBQESA-N 1 0 194.282 0.180 20 0 ACADRO Cc1cc(NC(=O)[C@H]2C[C@H]2[NH3+])sn1 1579633186 1170741364 /nfs/dbraw/zinc/74/13/64/1170741364.db2.gz XXNZAVKHKHERLN-NTSWFWBYSA-N 1 0 197.263 0.737 20 0 ACADRO Cc1nnc(CNC2(C)C[NH2+]C2)s1 1579899971 1170741375 /nfs/dbraw/zinc/74/13/75/1170741375.db2.gz AKXSXSSOGNQIQX-UHFFFAOYSA-N 1 0 198.295 0.298 20 0 ACADRO Cc1oncc1CNC(=O)[C@@H](C)C[NH3+] 1579930173 1170741410 /nfs/dbraw/zinc/74/14/10/1170741410.db2.gz GLKGONWZIQNRDY-LURJTMIESA-N 1 0 197.238 0.194 20 0 ACADRO Cc1ncccc1NC(=O)[C@H]1C[C@H]1[NH3+] 1579882060 1170741429 /nfs/dbraw/zinc/74/14/29/1170741429.db2.gz OWDDZWLQTZCRSH-JGVFFNPUSA-N 1 0 191.234 0.676 20 0 ACADRO Cc1cc(CN[C@H]2C[C@@H]([NH3+])C2)n(C)n1 1579601443 1170741442 /nfs/dbraw/zinc/74/14/42/1170741442.db2.gz PZEGTFXFHZYIHK-DTORHVGOSA-N 1 0 194.282 0.308 20 0 ACADRO Cc1conc1NC(=O)[C@H]1C[C@H]1[NH3+] 1579832705 1170741480 /nfs/dbraw/zinc/74/14/80/1170741480.db2.gz SCHQMPRQULCEFG-NTSWFWBYSA-N 1 0 181.195 0.269 20 0 ACADRO Cc1cnc(CNC2(C)C[NH2+]C2)o1 1579823152 1170741492 /nfs/dbraw/zinc/74/14/92/1170741492.db2.gz BISGWXDRAOWENV-UHFFFAOYSA-N 1 0 181.239 0.435 20 0 ACADRO Cc1oncc1CNC(=O)C[C@@H](C)[NH3+] 1579929948 1170741578 /nfs/dbraw/zinc/74/15/78/1170741578.db2.gz AFRAJIWUFRJPHC-ZCFIWIBFSA-N 1 0 197.238 0.337 20 0 ACADRO Cc1ncc(CN[C@H]2C[C@@H]([NH3+])C2)cn1 1579877907 1170741647 /nfs/dbraw/zinc/74/16/47/1170741647.db2.gz GYBHOTWECZHNLQ-AOOOYVTPSA-N 1 0 192.266 0.364 20 0 ACADRO Cc1[nH]nnc1NCC1CC[NH2+]CC1 1579896783 1170741669 /nfs/dbraw/zinc/74/16/69/1170741669.db2.gz HYAPZYGJFFSQOS-UHFFFAOYSA-N 1 0 195.270 0.525 20 0 ACADRO Cc1cc(CN[C@@H]2C[NH2+]C[C@H]2C)[nH]n1 1579601497 1170741686 /nfs/dbraw/zinc/74/16/86/1170741686.db2.gz RKYJXCMRFRQPTL-GMSGAONNSA-N 1 0 194.282 0.416 20 0 ACADRO Cc1ncc(CN[C@H]2C[C@H]([NH3+])C2)cn1 1579877908 1170741711 /nfs/dbraw/zinc/74/17/11/1170741711.db2.gz GYBHOTWECZHNLQ-MGCOHNPYSA-N 1 0 192.266 0.364 20 0 ACADRO Cn1ccc(CN2CC3(C[NH2+]C3)C2)c1 1579971446 1170741725 /nfs/dbraw/zinc/74/17/25/1170741725.db2.gz RCFZKDNHJVDPDW-UHFFFAOYSA-N 1 0 191.278 0.430 20 0 ACADRO Cc1ccc(CN[C@H]2C[C@@H]([NH3+])C2)cn1 1579696916 1170741772 /nfs/dbraw/zinc/74/17/72/1170741772.db2.gz MNIQARRTIJYEGG-PHIMTYICSA-N 1 0 191.278 0.969 20 0 ACADRO Cc1nc(C)c(CN[C@H]2C[C@@H]([NH3+])C2)o1 1579849076 1170741789 /nfs/dbraw/zinc/74/17/89/1170741789.db2.gz GLCVDWHYQFKUKM-DTORHVGOSA-N 1 0 195.266 0.871 20 0 ACADRO Cc1[nH]nc(NC(=O)[C@H]2C[C@H]2[NH3+])c1C 1579840053 1170741805 /nfs/dbraw/zinc/74/18/05/1170741805.db2.gz VLCPUSMQEHKIKQ-NKWVEPMBSA-N 1 0 194.238 0.312 20 0 ACADRO Cc1oncc1CNC(=O)[C@H](C)C[NH3+] 1579930174 1170741828 /nfs/dbraw/zinc/74/18/28/1170741828.db2.gz GLKGONWZIQNRDY-ZCFIWIBFSA-N 1 0 197.238 0.194 20 0 ACADRO Cc1ncc(NC(=O)[C@H]2C[C@H]2[NH3+])cn1 1579877262 1170741847 /nfs/dbraw/zinc/74/18/47/1170741847.db2.gz FZZFXCDLGTTZLE-JGVFFNPUSA-N 1 0 192.222 0.071 20 0 ACADRO Cc1cc(CN[C@H]2C[C@H]([NH3+])C2)on1 1579601019 1170741872 /nfs/dbraw/zinc/74/18/72/1170741872.db2.gz GVSCNIQXCSZYDO-ZKCHVHJHSA-N 1 0 181.239 0.562 20 0 ACADRO Cc1ccoc1CNC(=O)[C@H]1C[C@H]1[NH3+] 1579814282 1170741927 /nfs/dbraw/zinc/74/19/27/1170741927.db2.gz GDYOZYVOBMBKQI-JGVFFNPUSA-N 1 0 194.234 0.551 20 0 ACADRO Cc1cnc(CN[C@H]2C[C@H]([NH3+])C2)o1 1579823206 1170741942 /nfs/dbraw/zinc/74/19/42/1170741942.db2.gz DBSJIMPUUDUHQT-ZKCHVHJHSA-N 1 0 181.239 0.562 20 0 ACADRO Cc1ncc(CNC(C)(C)C[NH3+])o1 1579878866 1170741975 /nfs/dbraw/zinc/74/19/75/1170741975.db2.gz ZZASIEUGVAMEJS-UHFFFAOYSA-N 1 0 183.255 0.810 20 0 ACADRO Cc1cn(C)nc1CNC[C@H]1CC[NH2+]1 1579818925 1170742003 /nfs/dbraw/zinc/74/20/03/1170742003.db2.gz UKORGSZGLQXDTK-SECBINFHSA-N 1 0 194.282 0.180 20 0 ACADRO Cc1nocc1CN[C@H]1C[C@@H]([NH3+])C1 1579923783 1170742013 /nfs/dbraw/zinc/74/20/13/1170742013.db2.gz LOLSAHDENAPJAR-DTORHVGOSA-N 1 0 181.239 0.562 20 0 ACADRO Cc1cc(CNC2(C)C[NH2+]C2)sn1 1579601229 1170742139 /nfs/dbraw/zinc/74/21/39/1170742139.db2.gz LALIKKWDHKCZOK-UHFFFAOYSA-N 1 0 197.307 0.903 20 0 ACADRO Cc1occc1CNC(=O)[C@H]1C[C@H]1[NH3+] 1579930801 1170742149 /nfs/dbraw/zinc/74/21/49/1170742149.db2.gz CVRGVRQVPRQMPO-DTWKUNHWSA-N 1 0 194.234 0.551 20 0 ACADRO Cc1nocc1CN[C@@H]1C[NH2+]C[C@H]1C 1579923826 1170742183 /nfs/dbraw/zinc/74/21/83/1170742183.db2.gz MZOCKUPRYSUPNT-GMSGAONNSA-N 1 0 195.266 0.681 20 0 ACADRO Cc1ncoc1CN[C@H]1C[C@@H]([NH3+])C1 1579888435 1170742194 /nfs/dbraw/zinc/74/21/94/1170742194.db2.gz WTHHKERSHZTMJK-OCAPTIKFSA-N 1 0 181.239 0.562 20 0 ACADRO Cc1nccc(NC(=O)[C@H]2C[C@H]2[NH3+])n1 1579880360 1170742225 /nfs/dbraw/zinc/74/22/25/1170742225.db2.gz FKYZUXWMBXQWLT-NKWVEPMBSA-N 1 0 192.222 0.071 20 0 ACADRO Cc1nn(C)cc1NC(=O)[C@H]1C[C@H]1[NH3+] 1579893400 1170742289 /nfs/dbraw/zinc/74/22/89/1170742289.db2.gz YNVXICHJLZCKCK-NKWVEPMBSA-N 1 0 194.238 0.014 20 0 ACADRO Cc1ncoc1CN1CC2(C[NH2+]C2)C1 1579888008 1170742298 /nfs/dbraw/zinc/74/22/98/1170742298.db2.gz MKMQFBYXQADBBB-UHFFFAOYSA-N 1 0 193.250 0.388 20 0 ACADRO Cc1ncc(CN[C@H]2C[C@H]([NH3+])C2)o1 1579878137 1170742306 /nfs/dbraw/zinc/74/23/06/1170742306.db2.gz JKUQYQBVDLIYMJ-ZKCHVHJHSA-N 1 0 181.239 0.562 20 0 ACADRO Cc1cc(CN[C@H]2C[C@H]([NH3+])C2)[nH]n1 1579601003 1170742340 /nfs/dbraw/zinc/74/23/40/1170742340.db2.gz GMKHXLFOJSLBAH-ZKCHVHJHSA-N 1 0 180.255 0.297 20 0 ACADRO Cc1cn(C)nc1CNCC[C@H](C)[NH3+] 1579819569 1170742492 /nfs/dbraw/zinc/74/24/92/1170742492.db2.gz YXSKLRULFXWNJW-VIFPVBQESA-N 1 0 196.298 0.555 20 0 ACADRO Cc1nn(C)cc1CNC1(C)C[NH2+]C1 1579893285 1170742424 /nfs/dbraw/zinc/74/24/24/1170742424.db2.gz TXDWGORFRNOICY-UHFFFAOYSA-N 1 0 194.282 0.180 20 0 ACADRO Cc1ncoc1CN[C@@H]1C[NH2+]C[C@H]1C 1579888207 1170742431 /nfs/dbraw/zinc/74/24/31/1170742431.db2.gz ROQSXIRDVZYZSH-VXNVDRBHSA-N 1 0 195.266 0.681 20 0 ACADRO Cc1nnc([C@@H](C)N(C)CC[NH3+])o1 1579896534 1170742520 /nfs/dbraw/zinc/74/25/20/1170742520.db2.gz DIBAVDICNKFIBS-ZCFIWIBFSA-N 1 0 184.243 0.330 20 0 ACADRO Cc1n[nH]nc1NC(=O)[C@@H]([NH3+])C(C)C 1579895193 1170742533 /nfs/dbraw/zinc/74/25/33/1170742533.db2.gz VOBFXMCLMCRXAO-LURJTMIESA-N 1 0 197.242 0.035 20 0 ACADRO Cc1n[nH]nc1NC(=O)C(C)(C)C[NH3+] 1579894831 1170742555 /nfs/dbraw/zinc/74/25/55/1170742555.db2.gz JFCAAGVOZJQCBH-UHFFFAOYSA-N 1 0 197.242 0.037 20 0 ACADRO Cc1n[nH]nc1NC(=O)[C@H](C)[C@H](C)[NH3+] 1579895203 1170742579 /nfs/dbraw/zinc/74/25/79/1170742579.db2.gz VXUNOCKEYBYMRX-UHNVWZDZSA-N 1 0 197.242 0.035 20 0 ACADRO Cc1cccnc1CN[C@H]1C[C@H]([NH3+])C1 1579809308 1170742628 /nfs/dbraw/zinc/74/26/28/1170742628.db2.gz VNUBTPWJMIMLET-MGCOHNPYSA-N 1 0 191.278 0.969 20 0 ACADRO Cc1ncc(CN[C@H]2C[C@@H]([NH3+])C2)n1C 1579877900 1170742660 /nfs/dbraw/zinc/74/26/60/1170742660.db2.gz GWAFAGNKZIQUHY-DTORHVGOSA-N 1 0 194.282 0.308 20 0 ACADRO Cc1cc(CN[C@H]2C[C@@H]([NH3+])C2)[nH]n1 1579601001 1170742714 /nfs/dbraw/zinc/74/27/14/1170742714.db2.gz GMKHXLFOJSLBAH-OCAPTIKFSA-N 1 0 180.255 0.297 20 0 ACADRO Cc1cc(NC(=O)[C@H]2C[C@H]2[NH3+])ncn1 1579633200 1170742742 /nfs/dbraw/zinc/74/27/42/1170742742.db2.gz YUXWAIGKRWWKSM-NKWVEPMBSA-N 1 0 192.222 0.071 20 0 ACADRO Cc1cncnc1N[C@H]1CC[NH2+][C@@H]1C 1579826929 1170742775 /nfs/dbraw/zinc/74/27/75/1170742775.db2.gz VBULBZXFSKDFDN-BDAKNGLRSA-N 1 0 192.266 0.947 20 0 ACADRO Cc1coc(CN2CC3(C[NH2+]C3)C2)c1 1579829671 1170742811 /nfs/dbraw/zinc/74/28/11/1170742811.db2.gz HQWDSEVCWYNFLI-UHFFFAOYSA-N 1 0 192.262 0.993 20 0 ACADRO Cc1ncc(CN[C@H]2C[C@H]([NH3+])C2)n1C 1579877901 1170742849 /nfs/dbraw/zinc/74/28/49/1170742849.db2.gz GWAFAGNKZIQUHY-KYZUINATSA-N 1 0 194.282 0.308 20 0 ACADRO Cc1nocc1NC(=O)NC[C@@H](C)[NH3+] 1579923742 1170742927 /nfs/dbraw/zinc/74/29/27/1170742927.db2.gz JJZQMWCOYCMASL-RXMQYKEDSA-N 1 0 198.226 0.452 20 0 ACADRO Cc1nc(CN[C@H]2C[C@H]([NH3+])C2)[nH]c1C 1579858955 1170742950 /nfs/dbraw/zinc/74/29/50/1170742950.db2.gz ZNQKZDLVNKUITD-KYZUINATSA-N 1 0 194.282 0.606 20 0 ACADRO Cc1cnn(C)c1CN[C@H]1C[C@@H]([NH3+])C1 1579826950 1170742959 /nfs/dbraw/zinc/74/29/59/1170742959.db2.gz VWDFVUJCLTZQMK-DTORHVGOSA-N 1 0 194.282 0.308 20 0 ACADRO Cc1nocc1CN[C@H]1C[C@H]([NH3+])C1 1579923784 1170742996 /nfs/dbraw/zinc/74/29/96/1170742996.db2.gz LOLSAHDENAPJAR-KYZUINATSA-N 1 0 181.239 0.562 20 0 ACADRO Cc1cc(CN[C@H]2C[C@@H]([NH3+])C2)nn1C 1579601311 1170743025 /nfs/dbraw/zinc/74/30/25/1170743025.db2.gz NVXUXNPYXKLUBG-DTORHVGOSA-N 1 0 194.282 0.308 20 0 ACADRO Cc1cnc(NC(=O)[C@H]2C[C@H]2[NH3+])nc1 1579822146 1170743058 /nfs/dbraw/zinc/74/30/58/1170743058.db2.gz JSEZIIOZZJUCQM-NKWVEPMBSA-N 1 0 192.222 0.071 20 0 ACADRO Cc1cccnc1CN[C@H]1C[C@@H]([NH3+])C1 1579809306 1170743066 /nfs/dbraw/zinc/74/30/66/1170743066.db2.gz VNUBTPWJMIMLET-AOOOYVTPSA-N 1 0 191.278 0.969 20 0 ACADRO Cc1cnn(C)c1NC(=O)[C@H]1C[C@H]1[NH3+] 1579826779 1170743124 /nfs/dbraw/zinc/74/31/24/1170743124.db2.gz QAGJLZGLEZENBH-NKWVEPMBSA-N 1 0 194.238 0.014 20 0 ACADRO Cc1nnccc1NC(=O)[C@H]1C[C@H]1[NH3+] 1579915012 1170743131 /nfs/dbraw/zinc/74/31/31/1170743131.db2.gz ZMHCKCDCTKRARG-NKWVEPMBSA-N 1 0 192.222 0.071 20 0 ACADRO Cc1ccncc1CNC1(C)C[NH2+]C1 1579815113 1170743165 /nfs/dbraw/zinc/74/31/65/1170743165.db2.gz UDFPHMAVQHPBDF-UHFFFAOYSA-N 1 0 191.278 0.842 20 0 ACADRO Cc1cnc(CN[C@H]2C[C@@H]([NH3+])C2)o1 1579823205 1170743297 /nfs/dbraw/zinc/74/32/97/1170743297.db2.gz DBSJIMPUUDUHQT-OCAPTIKFSA-N 1 0 181.239 0.562 20 0 ACADRO Cc1cc(CNC2C[NH2+]C2)cc(C)n1 1579600870 1170743245 /nfs/dbraw/zinc/74/32/45/1170743245.db2.gz CCBGEFFZPNPDJD-UHFFFAOYSA-N 1 0 191.278 0.760 20 0 ACADRO Cc1cn(C)nc1CNC1(C)C[NH2+]C1 1579818413 1170743253 /nfs/dbraw/zinc/74/32/53/1170743253.db2.gz PHHBUZLRXHCFBX-UHFFFAOYSA-N 1 0 194.282 0.180 20 0 ACADRO Cc1nc(NC(=O)C2C[NH2+]C2)oc1C 1579864228 1170743262 /nfs/dbraw/zinc/74/32/62/1170743262.db2.gz 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/nfs/dbraw/zinc/22/43/03/572224303.db2.gz NHEQYASNVHWYBD-UHFFFAOYSA-N 1 0 188.271 0.003 20 0 ACADRO CCC(O)(CC)C[NH2+]C[C@H](C)O 83465913 572224328 /nfs/dbraw/zinc/22/43/28/572224328.db2.gz VFTRHBQQEFJTKX-QMMMGPOBSA-N 1 0 175.272 0.508 20 0 ACADRO C[N@@H+]1CCCN(C(=O)NC2CC2)CC1 20515040 572224424 /nfs/dbraw/zinc/22/44/24/572224424.db2.gz LJBVQVPCGZUFDH-UHFFFAOYSA-N 1 0 197.282 0.496 20 0 ACADRO CN(C)CC[NH2+]CC1(O)CCCC1 83466231 572224879 /nfs/dbraw/zinc/22/48/79/572224879.db2.gz QEHYSMXLYQVSOH-UHFFFAOYSA-N 1 0 186.299 0.443 20 0 ACADRO COCCC[NH2+]CC1(O)CCCC1 83466317 572224608 /nfs/dbraw/zinc/22/46/08/572224608.db2.gz CRILVNNBWPUIJP-UHFFFAOYSA-N 1 0 187.283 0.918 20 0 ACADRO Cc1ccc([C@H]([NH3+])CC(N)=O)cc1 20578045 572225381 /nfs/dbraw/zinc/22/53/81/572225381.db2.gz UIOAJTFHXCRDGM-SECBINFHSA-N 1 0 178.235 0.870 20 0 ACADRO CC(C)CC[NH2+][C@@H]1COC[C@@H]1O 37877233 572225545 /nfs/dbraw/zinc/22/55/45/572225545.db2.gz VWIMXEPKBMCLND-BDAKNGLRSA-N 1 0 173.256 0.382 20 0 ACADRO CC(C)CC[NH2+][C@@H]1COC[C@H]1O 37877235 572226759 /nfs/dbraw/zinc/22/67/59/572226759.db2.gz VWIMXEPKBMCLND-RKDXNWHRSA-N 1 0 173.256 0.382 20 0 ACADRO Cc1ccsc1[C@H]([NH3+])CC(N)=O 20578068 572227272 /nfs/dbraw/zinc/22/72/72/572227272.db2.gz RCVLUBWCYDSDKY-ZCFIWIBFSA-N 1 0 184.264 0.932 20 0 ACADRO CC[C@H](CO)[NH2+]CC[C@H]1CCCO1 83526197 572227634 /nfs/dbraw/zinc/22/76/34/572227634.db2.gz FHGXAOKJYHDLCL-NXEZZACHSA-N 1 0 187.283 0.916 20 0 ACADRO CC[C@H](O)C[NH2+]C[C@@](C)(O)CC 83465545 572227869 /nfs/dbraw/zinc/22/78/69/572227869.db2.gz ZVEOCPZNMNVKPD-IUCAKERBSA-N 1 0 175.272 0.508 20 0 ACADRO C[C@H]([NH2+]C[C@H](O)CO)c1cccnc1 37888892 572228083 /nfs/dbraw/zinc/22/80/83/572228083.db2.gz DQJICVBSKOXYRM-WPRPVWTQSA-N 1 0 196.250 0.085 20 0 ACADRO CC[C@@H](O)C[NH2+]C[C@@](C)(O)CC 83465546 572228450 /nfs/dbraw/zinc/22/84/50/572228450.db2.gz ZVEOCPZNMNVKPD-BDAKNGLRSA-N 1 0 175.272 0.508 20 0 ACADRO CC[C@@H](CO)[NH2+]CC[C@@H]1CCCO1 83526194 572228543 /nfs/dbraw/zinc/22/85/43/572228543.db2.gz FHGXAOKJYHDLCL-UWVGGRQHSA-N 1 0 187.283 0.916 20 0 ACADRO CC[C@H](O)C[NH2+]C[C@](C)(O)CC 83465543 572228550 /nfs/dbraw/zinc/22/85/50/572228550.db2.gz ZVEOCPZNMNVKPD-DTWKUNHWSA-N 1 0 175.272 0.508 20 0 ACADRO CC[C@H](CO)[NH2+]CC[C@@H]1CCCO1 83526195 572228629 /nfs/dbraw/zinc/22/86/29/572228629.db2.gz FHGXAOKJYHDLCL-ZJUUUORDSA-N 1 0 187.283 0.916 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)C[C@H]1CCCO1 83524554 572228697 /nfs/dbraw/zinc/22/86/97/572228697.db2.gz XNTDOECERIKVPX-JGVFFNPUSA-N 1 0 186.255 0.019 20 0 ACADRO [NH3+]CCc1noc(C[C@H]2CCCO2)n1 83525206 572228913 /nfs/dbraw/zinc/22/89/13/572228913.db2.gz NYAMVNVBTWOHMB-SSDOTTSWSA-N 1 0 197.238 0.292 20 0 ACADRO CC[C@@H](CO)[NH2+]CC[C@H]1CCCO1 83526196 572228892 /nfs/dbraw/zinc/22/88/92/572228892.db2.gz FHGXAOKJYHDLCL-VHSXEESVSA-N 1 0 187.283 0.916 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)C[C@@H]1CCCO1 83524552 572229454 /nfs/dbraw/zinc/22/94/54/572229454.db2.gz XNTDOECERIKVPX-YUMQZZPRSA-N 1 0 186.255 0.019 20 0 ACADRO [NH3+]CCc1noc(C[C@@H]2CCCO2)n1 83525207 572229465 /nfs/dbraw/zinc/22/94/65/572229465.db2.gz NYAMVNVBTWOHMB-ZETCQYMHSA-N 1 0 197.238 0.292 20 0 ACADRO CC[C@@H](O)C[NH2+]C[C@](C)(O)CC 83465544 572229826 /nfs/dbraw/zinc/22/98/26/572229826.db2.gz ZVEOCPZNMNVKPD-RKDXNWHRSA-N 1 0 175.272 0.508 20 0 ACADRO C[C@@H]1C[C@@H](CNC(N)=[NH2+])[C@@H](C)O1 686395674 572230231 /nfs/dbraw/zinc/23/02/31/572230231.db2.gz KXYPEXNUFPOSDP-QYNIQEEDSA-N 1 0 171.244 0.283 20 0 ACADRO CCOCC[NH2+]C1CC1 36923692 572231781 /nfs/dbraw/zinc/23/17/81/572231781.db2.gz AQQNLJQBQCJJSO-UHFFFAOYSA-N 1 0 129.203 0.775 20 0 ACADRO C[C@@H]1O[C@H](C)C[C@H]1CNC(N)=[NH2+] 686395675 572232029 /nfs/dbraw/zinc/23/20/29/572232029.db2.gz KXYPEXNUFPOSDP-VQVTYTSYSA-N 1 0 171.244 0.283 20 0 ACADRO C[NH2+]CCN(C)CC[C@H]1CCCO1 83527322 572232074 /nfs/dbraw/zinc/23/20/74/572232074.db2.gz VGATVDPWNKLPCC-SNVBAGLBSA-N 1 0 186.299 0.707 20 0 ACADRO C[NH2+]CCN(C)CC[C@@H]1CCCO1 83527321 572232229 /nfs/dbraw/zinc/23/22/29/572232229.db2.gz VGATVDPWNKLPCC-JTQLQIEISA-N 1 0 186.299 0.707 20 0 ACADRO C[C@@H]1C[C@H](CNC(N)=[NH2+])[C@@H](C)O1 686395673 572232491 /nfs/dbraw/zinc/23/24/91/572232491.db2.gz KXYPEXNUFPOSDP-FSDSQADBSA-N 1 0 171.244 0.283 20 0 ACADRO C[C@@H]1O[C@H](C)C[C@@H]1CNC(N)=[NH2+] 686395672 572232554 /nfs/dbraw/zinc/23/25/54/572232554.db2.gz KXYPEXNUFPOSDP-DSYKOEDSSA-N 1 0 171.244 0.283 20 0 ACADRO CC[NH+](CC)CCC[C@H]([NH3+])C(=O)[O-] 113178434 572233589 /nfs/dbraw/zinc/23/35/89/572233589.db2.gz PSMKUZBYDHTPHZ-QMMMGPOBSA-N 1 0 188.271 0.520 20 0 ACADRO C=CC(=O)N[C@@H]1CC[N@@H+]2CCCC[C@H]12 37005596 572233616 /nfs/dbraw/zinc/23/36/16/572233616.db2.gz JOPGZVPKTKYWPU-NXEZZACHSA-N 1 0 194.278 0.915 20 0 ACADRO C=CC(=O)N[C@H]1CC[N@@H+]2CCCC[C@H]12 37005597 572233776 /nfs/dbraw/zinc/23/37/76/572233776.db2.gz JOPGZVPKTKYWPU-VHSXEESVSA-N 1 0 194.278 0.915 20 0 ACADRO C[C@@H]([NH3+])CN(C)CC[C@@H]1CCCO1 83531382 572233838 /nfs/dbraw/zinc/23/38/38/572233838.db2.gz QXBPUGPLSFHHQK-ZJUUUORDSA-N 1 0 186.299 0.835 20 0 ACADRO C[C@H]([NH3+])CN(C)CC[C@@H]1CCCO1 83531381 572234139 /nfs/dbraw/zinc/23/41/39/572234139.db2.gz QXBPUGPLSFHHQK-UWVGGRQHSA-N 1 0 186.299 0.835 20 0 ACADRO CCNC(=O)c1ccc(CC[NH3+])cc1 70533035 572234574 /nfs/dbraw/zinc/23/45/74/572234574.db2.gz WHNZXIHUYCYBPC-UHFFFAOYSA-N 1 0 192.262 0.938 20 0 ACADRO C[NH2+]CCN(C)C(=O)CC(C)C 70534919 572235195 /nfs/dbraw/zinc/23/51/95/572235195.db2.gz UABXWJTXRQAAST-UHFFFAOYSA-N 1 0 172.272 0.710 20 0 ACADRO COCC[N@H+](C)[C@H]1CCCC[C@@H]1O 42459996 572235344 /nfs/dbraw/zinc/23/53/44/572235344.db2.gz DYOOVROXPKTZIW-UWVGGRQHSA-N 1 0 187.283 0.868 20 0 ACADRO COCC[N@H+](C)[C@H](C)[C@H](C)O 44177634 572241255 /nfs/dbraw/zinc/24/12/55/572241255.db2.gz UDKAZNFCOUJWJI-SFYZADRCSA-N 1 0 161.245 0.334 20 0 ACADRO COCC[N@H+](C)[C@@H](C)[C@H](C)O 44177632 572241907 /nfs/dbraw/zinc/24/19/07/572241907.db2.gz UDKAZNFCOUJWJI-YUMQZZPRSA-N 1 0 161.245 0.334 20 0 ACADRO CNC(=O)CC[NH2+]CCC(C)C 44317649 572242292 /nfs/dbraw/zinc/24/22/92/572242292.db2.gz ZCCOCCSRHHTUOQ-UHFFFAOYSA-N 1 0 172.272 0.758 20 0 ACADRO C[C@@H]([NH2+]CCCCO)c1cnccn1 235210831 572242662 /nfs/dbraw/zinc/24/26/62/572242662.db2.gz BGBSVYJQHXIJLZ-SECBINFHSA-N 1 0 195.266 0.900 20 0 ACADRO [NH3+]CCC(=O)NCCc1ccncc1 44342107 572242715 /nfs/dbraw/zinc/24/27/15/572242715.db2.gz HGKHUVXCNYHUIB-UHFFFAOYSA-N 1 0 193.250 0.089 20 0 ACADRO CCCC[NH2+]CCC(=O)NC 44317644 572242760 /nfs/dbraw/zinc/24/27/60/572242760.db2.gz KUMCWPSGZFSSGO-UHFFFAOYSA-N 1 0 158.245 0.512 20 0 ACADRO C[C@@H]([NH2+]C1(C(N)=O)CC1)C1CC1 393371408 572244563 /nfs/dbraw/zinc/24/45/63/572244563.db2.gz NEXKBKNBIWAXJC-ZCFIWIBFSA-N 1 0 168.240 0.392 20 0 ACADRO C[C@H](C1CC1)[N@H+](C)CCO 21399718 572245063 /nfs/dbraw/zinc/24/50/63/572245063.db2.gz NHRDNEAUUJQCGF-SSDOTTSWSA-N 1 0 143.230 0.709 20 0 ACADRO C[C@@H](NC[C@H]1CCC[NH2+]1)c1ncc[nH]1 235213709 572245530 /nfs/dbraw/zinc/24/55/30/572245530.db2.gz CMTJRWPPJCOQQJ-RKDXNWHRSA-N 1 0 194.282 0.812 20 0 ACADRO CCN(CCO)CC[NH+]1CCCC1 49754554 572249144 /nfs/dbraw/zinc/24/91/44/572249144.db2.gz 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50113598 572252307 /nfs/dbraw/zinc/25/23/07/572252307.db2.gz GTKRYEMFCIHBLD-LLVKDONJSA-N 1 0 198.310 0.539 20 0 ACADRO OCCN(CC[NH+]1CCCC1)C1CC1 50103912 572252346 /nfs/dbraw/zinc/25/23/46/572252346.db2.gz HDAGTVFSJCSKGC-UHFFFAOYSA-N 1 0 198.310 0.539 20 0 ACADRO CC[NH+](CC)[C@H]1CCOC[C@@H]1O 306284463 572327206 /nfs/dbraw/zinc/32/72/06/572327206.db2.gz ISXLRWNWADACTR-IUCAKERBSA-N 1 0 173.256 0.478 20 0 ACADRO CC[NH+](CC)[C@@H]1CCOC[C@@H]1O 306284461 572327337 /nfs/dbraw/zinc/32/73/37/572327337.db2.gz ISXLRWNWADACTR-BDAKNGLRSA-N 1 0 173.256 0.478 20 0 ACADRO CCOCCC[NH2+][C@@H](CC)CO 83550650 572328312 /nfs/dbraw/zinc/32/83/12/572328312.db2.gz JAVYBWJXRSZMNM-VIFPVBQESA-N 1 0 175.272 0.774 20 0 ACADRO CC(C)(CC(N)=O)[NH2+]C/C=C\Cl 307975280 572326408 /nfs/dbraw/zinc/32/64/08/572326408.db2.gz FSTBTGVKWWOUJM-ARJAWSKDSA-N 1 0 190.674 0.983 20 0 ACADRO CC[NH+](CC)[C@@H]1CCOC[C@H]1O 306284464 572326457 /nfs/dbraw/zinc/32/64/57/572326457.db2.gz ISXLRWNWADACTR-RKDXNWHRSA-N 1 0 173.256 0.478 20 0 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LTPZXOHQDZPMAS-UHFFFAOYSA-N 1 0 180.198 0.319 20 0 ACADRO CC[NH+](CC)[C@H]1CCOC[C@H]1O 306284462 572328769 /nfs/dbraw/zinc/32/87/69/572328769.db2.gz ISXLRWNWADACTR-DTWKUNHWSA-N 1 0 173.256 0.478 20 0 ACADRO CC1(C)CCC[C@H]1[NH2+]C[C@H](O)CO 86865398 572328860 /nfs/dbraw/zinc/32/88/60/572328860.db2.gz NUGRWDZSAOGANZ-DTWKUNHWSA-N 1 0 187.283 0.508 20 0 ACADRO CCOCCC[NH2+][C@H](CC)CO 83550654 572329338 /nfs/dbraw/zinc/32/93/38/572329338.db2.gz JAVYBWJXRSZMNM-SECBINFHSA-N 1 0 175.272 0.774 20 0 ACADRO CCCNC(=[NH2+])N1CCSCC1 52037275 572329452 /nfs/dbraw/zinc/32/94/52/572329452.db2.gz LHGFGWXXXFAZSP-UHFFFAOYSA-N 1 0 187.312 0.970 20 0 ACADRO [NH3+]CCNC(=O)OCC(F)(F)F 83533630 572329937 /nfs/dbraw/zinc/32/99/37/572329937.db2.gz HGIUNFMKPUJUJE-UHFFFAOYSA-N 1 0 186.133 0.234 20 0 ACADRO CNC(=[NH2+])NCCc1ccncc1 52019855 572330155 /nfs/dbraw/zinc/33/01/55/572330155.db2.gz KKDIQFZMCXDPTN-UHFFFAOYSA-N 1 0 178.239 0.368 20 0 ACADRO CCCCNC(=[NH2+])NCC 52041019 572330258 /nfs/dbraw/zinc/33/02/58/572330258.db2.gz OLWHDHFNFBRUEC-UHFFFAOYSA-N 1 0 143.234 0.920 20 0 ACADRO CNC(=[NH2+])NC[C@H](O)c1ccccc1 52019664 572330616 /nfs/dbraw/zinc/33/06/16/572330616.db2.gz VSIJBNXSSNSUCE-VIFPVBQESA-N 1 0 193.250 0.464 20 0 ACADRO CNC(=[NH2+])NCCc1ccccn1 52019285 572330807 /nfs/dbraw/zinc/33/08/07/572330807.db2.gz XAXNLARDAFMQFQ-UHFFFAOYSA-N 1 0 178.239 0.368 20 0 ACADRO CNC(=[NH2+])NC[C@@H](O)c1ccccc1 52019667 572330918 /nfs/dbraw/zinc/33/09/18/572330918.db2.gz VSIJBNXSSNSUCE-SECBINFHSA-N 1 0 193.250 0.464 20 0 ACADRO Cc1ncc([C@@H](O)[C@H](C)C[NH3+])n1C 306320940 572330935 /nfs/dbraw/zinc/33/09/35/572330935.db2.gz WWGPBLFFSFIZGW-MUWHJKNJSA-N 1 0 183.255 0.357 20 0 ACADRO CC(C)CCCNC(N)=[NH2+] 52020151 572330953 /nfs/dbraw/zinc/33/09/53/572330953.db2.gz OFUCECQHSZYGNW-UHFFFAOYSA-N 1 0 143.234 0.906 20 0 ACADRO CC(C)CCOCCNC(N)=[NH2+] 52036227 572331230 /nfs/dbraw/zinc/33/12/30/572331230.db2.gz SCYCYERNXQRKBQ-UHFFFAOYSA-N 1 0 173.260 0.532 20 0 ACADRO 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183.255 0.357 20 0 ACADRO Cc1ncc([C@H](O)[C@@H](C)C[NH3+])n1C 306320938 572332461 /nfs/dbraw/zinc/33/24/61/572332461.db2.gz WWGPBLFFSFIZGW-IMTBSYHQSA-N 1 0 183.255 0.357 20 0 ACADRO CCNC(=O)CC[NH+]1CCCC1 88263949 572332903 /nfs/dbraw/zinc/33/29/03/572332903.db2.gz MYNSRCYCZOPVOH-UHFFFAOYSA-N 1 0 170.256 0.608 20 0 ACADRO Cc1ncc([C@@H](O)[C@@H](C)C[NH3+])n1C 306320942 572333045 /nfs/dbraw/zinc/33/30/45/572333045.db2.gz WWGPBLFFSFIZGW-RCOVLWMOSA-N 1 0 183.255 0.357 20 0 ACADRO CCOCCCN(C)C[C@@H](C)[NH3+] 83553297 572333471 /nfs/dbraw/zinc/33/34/71/572333471.db2.gz UUEGRMMASABADX-SECBINFHSA-N 1 0 174.288 0.692 20 0 ACADRO CCOCCCN(C)C[C@H](C)[NH3+] 83553298 572333655 /nfs/dbraw/zinc/33/36/55/572333655.db2.gz UUEGRMMASABADX-VIFPVBQESA-N 1 0 174.288 0.692 20 0 ACADRO CC/C=C(/C)C(=O)N[C@H]1CC[NH2+]C1 52093064 572334004 /nfs/dbraw/zinc/33/40/04/572334004.db2.gz KORXNTKMZJUKBH-OTOXVQDCSA-N 1 0 182.267 0.821 20 0 ACADRO CC(C)n1cc(C[C@@H](C)[NH3+])nn1 306350393 572335047 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87047759 572354565 /nfs/dbraw/zinc/35/45/65/572354565.db2.gz RIGFUEZHJFELOS-UHFFFAOYSA-N 1 0 184.195 0.420 20 0 ACADRO CON(C)C(=O)c1ccc(C[NH3+])o1 87046755 572355247 /nfs/dbraw/zinc/35/52/47/572355247.db2.gz ATXCWRYDYKCIPY-UHFFFAOYSA-N 1 0 184.195 0.372 20 0 ACADRO O[C@@H]1CC[C@H]1[NH+]1CCCCC1 238665504 572356376 /nfs/dbraw/zinc/35/63/76/572356376.db2.gz AARCBAFIFAIUQR-RKDXNWHRSA-N 1 0 155.241 0.996 20 0 ACADRO O[C@@H]1CC[C@H]1[NH+]1CCCC1 238665476 572356403 /nfs/dbraw/zinc/35/64/03/572356403.db2.gz GWBCJVLIKFAJHE-HTQZYQBOSA-N 1 0 141.214 0.606 20 0 ACADRO C[NH2+]CCc1nc([C@H]2CCCO2)no1 83710267 572364899 /nfs/dbraw/zinc/36/48/99/572364899.db2.gz MQJRLIJPMJNRHK-SSDOTTSWSA-N 1 0 197.238 0.683 20 0 ACADRO Cl/C=C\C[NH2+]C1COCCOC1 388422629 572364044 /nfs/dbraw/zinc/36/40/44/572364044.db2.gz INJCWMULPJWJBO-UPHRSURJSA-N 1 0 191.658 0.744 20 0 ACADRO CC(=O)NCCC[N@@H+](C)C1CC1 307999905 572365620 /nfs/dbraw/zinc/36/56/20/572365620.db2.gz YTCFUGCBROOZCF-UHFFFAOYSA-N 1 0 170.256 0.607 20 0 ACADRO Cc1cc(C[NH2+][C@H](C)[C@H](C)O)on1 87129253 572373701 /nfs/dbraw/zinc/37/37/01/572373701.db2.gz CZPNCXSISZXSMY-SFYZADRCSA-N 1 0 184.239 0.842 20 0 ACADRO CN1CC[C@H]([NH3+])[C@@H]1C(F)(F)F 76596405 572368179 /nfs/dbraw/zinc/36/81/79/572368179.db2.gz BHQVRNWRRYLFIT-CRCLSJGQSA-N 1 0 168.162 0.580 20 0 ACADRO CCC[N@H+](C)CN1CCCC1=O 307992920 572368189 /nfs/dbraw/zinc/36/81/89/572368189.db2.gz UVQFRXCLRKJUOQ-UHFFFAOYSA-N 1 0 170.256 0.908 20 0 ACADRO CN1CC[C@@H]([NH3+])[C@@H]1C(F)(F)F 76596406 572368406 /nfs/dbraw/zinc/36/84/06/572368406.db2.gz BHQVRNWRRYLFIT-RFZPGFLSSA-N 1 0 168.162 0.580 20 0 ACADRO C[C@@H](O)[C@@H](C)[NH2+]CCc1cccnc1 87128219 572368577 /nfs/dbraw/zinc/36/85/77/572368577.db2.gz KKEXQWAIBDENCU-NXEZZACHSA-N 1 0 194.278 0.983 20 0 ACADRO C[C@@H](O)[C@@H](C)[NH2+]CCc1ccncc1 87128228 572368594 /nfs/dbraw/zinc/36/85/94/572368594.db2.gz MCSXNYVOMUGELX-NXEZZACHSA-N 1 0 194.278 0.983 20 0 ACADRO COC[C@H](C)[NH2+][C@H](C)[C@@H](C)O 87126246 572368701 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87128230 572371527 /nfs/dbraw/zinc/37/15/27/572371527.db2.gz MCSXNYVOMUGELX-UWVGGRQHSA-N 1 0 194.278 0.983 20 0 ACADRO C[C@H](O)[C@@H](C)[NH2+]CCc1ccncc1 87128232 572371533 /nfs/dbraw/zinc/37/15/33/572371533.db2.gz MCSXNYVOMUGELX-ZJUUUORDSA-N 1 0 194.278 0.983 20 0 ACADRO C[C@H](O)[C@@H](C)[NH2+]CCn1ccnc1 87128664 572371688 /nfs/dbraw/zinc/37/16/88/572371688.db2.gz PRENNQICLBCPET-BDAKNGLRSA-N 1 0 183.255 0.242 20 0 ACADRO CCCC[N@@H+]1C[C@H](O)[C@@H](CO)C1 238222635 572371933 /nfs/dbraw/zinc/37/19/33/572371933.db2.gz GNMKKYWVQBFUMZ-BDAKNGLRSA-N 1 0 173.256 0.072 20 0 ACADRO C[C@@H]([C@@H](C)O)[N@H+](C)CC(C)(C)O 87137991 572376735 /nfs/dbraw/zinc/37/67/35/572376735.db2.gz DATPJQQLWILXSZ-JGVFFNPUSA-N 1 0 175.272 0.458 20 0 ACADRO C[C@H](O)CC[NH2+][C@@H](C)[C@@H](C)O 87130286 572372280 /nfs/dbraw/zinc/37/22/80/572372280.db2.gz PVCXQJIJOOXNHA-BIIVOSGPSA-N 1 0 161.245 0.116 20 0 ACADRO CC(C)N(C)CC[NH2+][C@H](C)[C@@H](C)O 87129654 572372348 /nfs/dbraw/zinc/37/23/48/572372348.db2.gz 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198.266 0.019 20 0 ACADRO CC[NH2+]CC(=O)N[C@H]1CCC[C@H]1C 70834122 572747024 /nfs/dbraw/zinc/74/70/24/572747024.db2.gz OVDXEHVGWOORGD-BDAKNGLRSA-N 1 0 184.283 0.901 20 0 ACADRO CC[NH+](CC)CCN1CC(O)C1 70839675 572747277 /nfs/dbraw/zinc/74/72/77/572747277.db2.gz CCGIJDNDUZUZSH-UHFFFAOYSA-N 1 0 172.272 0.005 20 0 ACADRO Cc1csc(C[NH2+][C@@H](C)CO)n1 85447330 572748214 /nfs/dbraw/zinc/74/82/14/572748214.db2.gz AFBWSYKWZFOVIU-LURJTMIESA-N 1 0 186.280 0.922 20 0 ACADRO NC(=O)CC[NH2+][C@@H]1CCO[C@H]1C1CC1 236197156 572747743 /nfs/dbraw/zinc/74/77/43/572747743.db2.gz XCZQVUAQQIHPDB-SCZZXKLOSA-N 1 0 198.266 0.019 20 0 ACADRO Cc1csc(C[NH2+][C@H](C)CO)n1 85447332 572747807 /nfs/dbraw/zinc/74/78/07/572747807.db2.gz AFBWSYKWZFOVIU-ZCFIWIBFSA-N 1 0 186.280 0.922 20 0 ACADRO NC(=O)CC[NH2+][C@@H]1C=CCCC1 236197961 572748008 /nfs/dbraw/zinc/74/80/08/572748008.db2.gz YVQIRPWCYCUYFA-MRVPVSSYSA-N 1 0 168.240 0.560 20 0 ACADRO CC(C)([NH3+])COc1cnccn1 70838670 572748015 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Cc1cccnc1C[NH2+]CCCO 70908528 572751939 /nfs/dbraw/zinc/75/19/39/572751939.db2.gz HXKZXBUQNAQSBU-UHFFFAOYSA-N 1 0 180.251 0.862 20 0 ACADRO NC(=O)CSC[C@H]1CC[C@@H]([NH3+])C1 308112275 572752625 /nfs/dbraw/zinc/75/26/25/572752625.db2.gz KRORNKRXKFQFDY-NKWVEPMBSA-N 1 0 188.296 0.332 20 0 ACADRO CO[C@H]1CC[C@@H](NC(=O)CC[NH3+])C1 234820641 572752659 /nfs/dbraw/zinc/75/26/59/572752659.db2.gz GGIJFHLOLJQLPG-SFYZADRCSA-N 1 0 186.255 0.019 20 0 ACADRO CN(C(=O)C[NH2+]C(C)(C)C)C1CC1 49304676 572754478 /nfs/dbraw/zinc/75/44/78/572754478.db2.gz YCYRIBJTWMXCJN-UHFFFAOYSA-N 1 0 184.283 0.995 20 0 ACADRO C[C@@H](CC[NH3+])NC(=O)C(C)(C)F 308112977 572755133 /nfs/dbraw/zinc/75/51/33/572755133.db2.gz LBXLPSGNVOXTIM-LURJTMIESA-N 1 0 176.235 0.588 20 0 ACADRO C/C=C/C(=O)NC[C@H](C)[NH+](C)C 85500947 572755409 /nfs/dbraw/zinc/75/54/09/572755409.db2.gz RNADNTPUQXXQLP-GJIOHYHPSA-N 1 0 170.256 0.629 20 0 ACADRO C[C@H](CC[NH3+])NC(=O)C(C)(C)F 308112982 572755663 /nfs/dbraw/zinc/75/56/63/572755663.db2.gz 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307922809 572759314 /nfs/dbraw/zinc/75/93/14/572759314.db2.gz NHNVGIORGHDUSM-ZCFIWIBFSA-N 1 0 162.208 0.057 20 0 ACADRO C[N@H+](CCC1CC1)C[C@H](O)CO 307923329 572759506 /nfs/dbraw/zinc/75/95/06/572759506.db2.gz FSIGMNKMPRYMRM-VIFPVBQESA-N 1 0 173.256 0.072 20 0 ACADRO CO[C@H]1CC[C@@H](NC(=O)[C@H](C)[NH3+])C1 234828433 572760205 /nfs/dbraw/zinc/76/02/05/572760205.db2.gz XZQVMIQWUPFVAV-RNJXMRFFSA-N 1 0 186.255 0.017 20 0 ACADRO CCc1cc(=O)[nH]c(C[NH2+]C)n1 70947461 572760988 /nfs/dbraw/zinc/76/09/88/572760988.db2.gz CTKCOYQBLAJXRH-UHFFFAOYSA-N 1 0 167.212 0.052 20 0 ACADRO C[C@@H](C[NH3+])C(=O)N1C[C@H]2CCC[C@H]2C1 126122611 572761085 /nfs/dbraw/zinc/76/10/85/572761085.db2.gz IZJLIUQUHBEVFP-LPEHRKFASA-N 1 0 196.294 0.840 20 0 ACADRO CCN(C/C=C/Cl)CC(N)=O 307913705 572761469 /nfs/dbraw/zinc/76/14/69/572761469.db2.gz ZTDVAPOOCGIXHM-ONEGZZNKSA-N 1 0 176.647 0.546 20 0 ACADRO COCCc1nc([C@@H]2CCC[NH2+]2)no1 70946996 572761382 /nfs/dbraw/zinc/76/13/82/572761382.db2.gz FTUMDPIRVSOUBU-ZETCQYMHSA-N 1 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KDZXSYRCOTZOBW-ZETCQYMHSA-N 1 0 180.255 0.853 20 0 ACADRO Cc1cc(N[C@@H](C)C[NH3+])ncn1 82576024 573104202 /nfs/dbraw/zinc/10/42/02/573104202.db2.gz IBACLJMNLVALNI-ZETCQYMHSA-N 1 0 166.228 0.544 20 0 ACADRO Cc1ccnc(NC[C@H](C)[NH3+])n1 82575350 573104531 /nfs/dbraw/zinc/10/45/31/573104531.db2.gz HHJDOGMTBNZYDL-LURJTMIESA-N 1 0 166.228 0.544 20 0 ACADRO C[C@H](CCO)[NH2+]C[C@H]1CC[C@H](O)C1 308257580 573105226 /nfs/dbraw/zinc/10/52/26/573105226.db2.gz LRAMLVLNPJOKIR-UTLUCORTSA-N 1 0 187.283 0.508 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)OC 82579064 573107182 /nfs/dbraw/zinc/10/71/82/573107182.db2.gz BZGHXYOLSCXJCN-YFKPBYRVSA-N 1 0 146.190 0.080 20 0 ACADRO Cc1occc1C(=O)N[C@@H](C)C[NH3+] 82577249 573107198 /nfs/dbraw/zinc/10/71/98/573107198.db2.gz LYLJGTFUDUPSHB-LURJTMIESA-N 1 0 182.223 0.665 20 0 ACADRO Cc1ccoc1C(=O)N[C@@H](C)C[NH3+] 82576862 573107209 /nfs/dbraw/zinc/10/72/09/573107209.db2.gz YDUMDJOCCTVUSV-ZETCQYMHSA-N 1 0 182.223 0.665 20 0 ACADRO Cc1cc(C(=O)N[C@@H](C)C[NH3+])no1 82577475 573107760 /nfs/dbraw/zinc/10/77/60/573107760.db2.gz HSJHCVZERHFZND-YFKPBYRVSA-N 1 0 183.211 0.060 20 0 ACADRO CCc1cc(N[C@@H](C)C[NH3+])ncn1 82576546 573107996 /nfs/dbraw/zinc/10/79/96/573107996.db2.gz VTQDKOASDUKQDZ-ZETCQYMHSA-N 1 0 180.255 0.798 20 0 ACADRO CC[C@@H](C(=O)OC)[C@@H](C)[NH3+] 104643318 573108173 /nfs/dbraw/zinc/10/81/73/573108173.db2.gz DBQGCFVOOMYRCC-PHDIDXHHSA-N 1 0 145.202 0.533 20 0 ACADRO CC[C@H](CO)[NH2+]Cc1cc(C)n[nH]1 308262573 573108327 /nfs/dbraw/zinc/10/83/27/573108327.db2.gz NMQBCLLZGAKLOG-MRVPVSSYSA-N 1 0 183.255 0.579 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)[C@H]1C[C@@H]1C 82577674 573108490 /nfs/dbraw/zinc/10/84/90/573108490.db2.gz BDJZHDNUVVSTLX-ACZMJKKPSA-N 1 0 156.229 0.106 20 0 ACADRO Cc1ccnc(N[C@@H](C)C[NH3+])n1 82576553 573108613 /nfs/dbraw/zinc/10/86/13/573108613.db2.gz LPOMGENVJHQXGF-ZETCQYMHSA-N 1 0 166.228 0.544 20 0 ACADRO Cc1nccc(N[C@@H](C)C[NH3+])n1 82576297 573108641 /nfs/dbraw/zinc/10/86/41/573108641.db2.gz HBFBEPIIHSGTBY-LURJTMIESA-N 1 0 166.228 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/nfs/dbraw/zinc/11/07/49/573110749.db2.gz BDJZHDNUVVSTLX-LYFYHCNISA-N 1 0 156.229 0.106 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)c1ccccc1O 82577081 573110779 /nfs/dbraw/zinc/11/07/79/573110779.db2.gz RHQJMHCEKCHIIX-ZETCQYMHSA-N 1 0 194.234 0.469 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)[C@@H]1C[C@H]1C 82577677 573110912 /nfs/dbraw/zinc/11/09/12/573110912.db2.gz BDJZHDNUVVSTLX-DSYKOEDSSA-N 1 0 156.229 0.106 20 0 ACADRO Cc1cccc(C(=O)N[C@@H](C)C[NH3+])n1 82577282 573111413 /nfs/dbraw/zinc/11/14/13/573111413.db2.gz KBRYITRSVIYTEE-QMMMGPOBSA-N 1 0 193.250 0.467 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)c1ccc[nH]1 82576753 573111768 /nfs/dbraw/zinc/11/17/68/573111768.db2.gz WOGCPQKBXKXRIM-LURJTMIESA-N 1 0 167.212 0.092 20 0 ACADRO Cc1ccc(C(=O)N[C@@H](C)C[NH3+])o1 82576658 573111775 /nfs/dbraw/zinc/11/17/75/573111775.db2.gz DAYWOXLDGLLSDL-LURJTMIESA-N 1 0 182.223 0.665 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)NC(C)(C)C 82578142 573111856 /nfs/dbraw/zinc/11/18/56/573111856.db2.gz PPDJLEQOBINQOX-LURJTMIESA-N 1 0 173.260 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/nfs/dbraw/zinc/11/53/13/573115313.db2.gz NNXLTUUZVCKCBP-UHFFFAOYSA-N 1 0 178.239 0.241 20 0 ACADRO [NH3+]CC1(NC(=O)NC2CC2)CCCC1 82591197 573115405 /nfs/dbraw/zinc/11/54/05/573115405.db2.gz NVIGEFBPWIFKSL-UHFFFAOYSA-N 1 0 197.282 0.720 20 0 ACADRO C[C@H](O)[C@@H](C)[N@H+](CCO)CC1CC1 308267208 573115551 /nfs/dbraw/zinc/11/55/51/573115551.db2.gz QGESKOPVOXLQAB-BDAKNGLRSA-N 1 0 187.283 0.460 20 0 ACADRO COC(=O)NC[C@H]([NH3+])C1CC1 82591365 573115625 /nfs/dbraw/zinc/11/56/25/573115625.db2.gz PQIPOTSCXLZPHY-LURJTMIESA-N 1 0 158.201 0.080 20 0 ACADRO C[C@@H]([C@@H](C)O)[N@H+](CCO)CC1CC1 308267209 573115767 /nfs/dbraw/zinc/11/57/67/573115767.db2.gz QGESKOPVOXLQAB-DTWKUNHWSA-N 1 0 187.283 0.460 20 0 ACADRO C[C@@H](O)[C@@H](C)[N@H+](CCO)CC1CC1 308267211 573115932 /nfs/dbraw/zinc/11/59/32/573115932.db2.gz QGESKOPVOXLQAB-RKDXNWHRSA-N 1 0 187.283 0.460 20 0 ACADRO Cl/C=C/CN1C[C@@H]2C[NH2+]C[C@@H]2C1 88288010 573117538 /nfs/dbraw/zinc/11/75/38/573117538.db2.gz DXBCRFZDBGZDPV-YLSDFIPESA-N 1 0 186.686 0.890 20 0 ACADRO COC(=O)N(C)C[C@@H](C)[NH3+] 82591157 573116490 /nfs/dbraw/zinc/11/64/90/573116490.db2.gz BWYZANIFUSOHLQ-RXMQYKEDSA-N 1 0 146.190 0.032 20 0 ACADRO CCn1cc(CN(C)CC[NH2+]C)cn1 88284126 573117495 /nfs/dbraw/zinc/11/74/95/573117495.db2.gz PZFXIFUZJWAMHY-UHFFFAOYSA-N 1 0 196.298 0.554 20 0 ACADRO COC(=O)NC1(C[NH3+])CCCC1 82591198 573117616 /nfs/dbraw/zinc/11/76/16/573117616.db2.gz PGLDDGNXSGAAHB-UHFFFAOYSA-N 1 0 172.228 0.614 20 0 ACADRO C[C@@H]([NH3+])CN(C)C(=O)C1CC1 82589790 573118053 /nfs/dbraw/zinc/11/80/53/573118053.db2.gz FKTGVSDNRPEXLK-ZCFIWIBFSA-N 1 0 156.229 0.202 20 0 ACADRO O[C@]1(C(F)(F)F)CC[NH2+]C[C@@H]1F 306481983 573119637 /nfs/dbraw/zinc/11/96/37/573119637.db2.gz KJZOLOJJHHQFKF-CRCLSJGQSA-N 1 0 187.136 0.611 20 0 ACADRO C[C@H](O)[C@H](C)[N@H+](CCO)CC1CC1 308267210 573120360 /nfs/dbraw/zinc/12/03/60/573120360.db2.gz QGESKOPVOXLQAB-IUCAKERBSA-N 1 0 187.283 0.460 20 0 ACADRO CC(C)(C)[NH2+]CC(=O)Nc1cn[nH]c1 88442218 573120857 /nfs/dbraw/zinc/12/08/57/573120857.db2.gz POTZKPQLVPMNAW-UHFFFAOYSA-N 1 0 196.254 0.736 20 0 ACADRO O=c1ccncn1C[C@@H]1CCC[NH2+]C1 82599102 573120947 /nfs/dbraw/zinc/12/09/47/573120947.db2.gz JCEFFXXBKQJVOL-SECBINFHSA-N 1 0 193.250 0.243 20 0 ACADRO O=c1ccncn1C[C@H]1CCC[NH2+]C1 82599104 573123512 /nfs/dbraw/zinc/12/35/12/573123512.db2.gz JCEFFXXBKQJVOL-VIFPVBQESA-N 1 0 193.250 0.243 20 0 ACADRO CC1(C)SC(=O)[C@H]1[NH3+] 104654563 573124185 /nfs/dbraw/zinc/12/41/85/573124185.db2.gz JZFGFIVMLZJKFB-GSVOUGTGSA-N 1 0 131.200 0.366 20 0 ACADRO Cc1ncccc1N1CC[C@H]([NH3+])C1 85728194 573125597 /nfs/dbraw/zinc/12/55/97/573125597.db2.gz YNLCQGTVRZROQI-VIFPVBQESA-N 1 0 177.251 0.927 20 0 ACADRO CCCNC(=O)N[C@@H]1CCC[NH2+][C@@H]1C 85727326 573126110 /nfs/dbraw/zinc/12/61/10/573126110.db2.gz OLZOTHNNPQHKAC-RKDXNWHRSA-N 1 0 199.298 0.836 20 0 ACADRO C[C@H]1[NH2+]CCC[C@H]1NC(=O)NC1CC1 85727421 573127703 /nfs/dbraw/zinc/12/77/03/573127703.db2.gz YXRDVOZOAOGGCV-VXNVDRBHSA-N 1 0 197.282 0.589 20 0 ACADRO 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574040114 /nfs/dbraw/zinc/04/01/14/574040114.db2.gz VOWBQMFHRBFUQJ-FBIMIBRVSA-N 1 0 199.294 0.772 20 0 ACADRO Cn1ccc(CN[C@@H]2CC[N@H+](C)C2)n1 112837574 574040881 /nfs/dbraw/zinc/04/08/81/574040881.db2.gz IHHSGODDZSVSQE-SNVBAGLBSA-N 1 0 194.282 0.214 20 0 ACADRO Nc1nc(NC[C@H]2CCCO2)cc[nH+]1 87808405 574042310 /nfs/dbraw/zinc/04/23/10/574042310.db2.gz ZOZHMHBMYDHZHD-SSDOTTSWSA-N 1 0 194.238 0.650 20 0 ACADRO Nc1nc(NC[C@@H](O)C2CC2)cc[nH+]1 87829903 574043102 /nfs/dbraw/zinc/04/31/02/574043102.db2.gz AZBKGTLEWWWMCS-SSDOTTSWSA-N 1 0 194.238 0.242 20 0 ACADRO [NH3+]CCNC(=O)/C=C/c1nccs1 308832501 574043204 /nfs/dbraw/zinc/04/32/04/574043204.db2.gz JXAIDVKUGWCLTK-OWOJBTEDSA-N 1 0 197.263 0.231 20 0 ACADRO CC[C@@](C)(O)CNc1cc[nH+]c(N)n1 87836606 574045636 /nfs/dbraw/zinc/04/56/36/574045636.db2.gz XDFZDOCVGWREHB-SECBINFHSA-N 1 0 196.254 0.632 20 0 ACADRO CC[C@](C)(O)CNc1cc[nH+]c(N)n1 87836605 574046091 /nfs/dbraw/zinc/04/60/91/574046091.db2.gz XDFZDOCVGWREHB-VIFPVBQESA-N 1 0 196.254 0.632 20 0 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/nfs/dbraw/zinc/71/03/68/486710368.db2.gz FXOCYUMOFCOPDX-UHFFFAOYSA-N 1 0 182.223 0.878 20 0 ACADRO CCCCC(=O)NCC[NH+](C)C 11638522 486710455 /nfs/dbraw/zinc/71/04/55/486710455.db2.gz KGMQPNCFMNBLQB-UHFFFAOYSA-N 1 0 172.272 0.854 20 0 ACADRO CC(C)CCN1CCO[C@@H](C[NH3+])C1 11886049 486710504 /nfs/dbraw/zinc/71/05/04/486710504.db2.gz UVVHJSYQMJTCQK-JTQLQIEISA-N 1 0 186.299 0.692 20 0 ACADRO CC(C)CCN1CCO[C@H](C[NH3+])C1 11886055 486710585 /nfs/dbraw/zinc/71/05/85/486710585.db2.gz UVVHJSYQMJTCQK-SNVBAGLBSA-N 1 0 186.299 0.692 20 0 ACADRO CCCCCN1CCO[C@@H](C[NH3+])C1 11886058 486710601 /nfs/dbraw/zinc/71/06/01/486710601.db2.gz SDMOTMZHUIQXRN-JTQLQIEISA-N 1 0 186.299 0.836 20 0 ACADRO CC[C@H](C)[C@H]([NH3+])C(=O)N(C)CC 13529489 486711252 /nfs/dbraw/zinc/71/12/52/486711252.db2.gz IUVAYAARSQMGGM-YUMQZZPRSA-N 1 0 172.272 0.838 20 0 ACADRO Cc1cc(NC(=O)CCC[NH3+])no1 11955172 486711274 /nfs/dbraw/zinc/71/12/74/486711274.db2.gz XZMJECZXRUZJBP-UHFFFAOYSA-N 1 0 183.211 0.660 20 0 ACADRO 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/nfs/dbraw/zinc/71/29/13/486712913.db2.gz XUPOIYASNGWSGZ-UHFFFAOYSA-N 1 0 193.250 0.502 20 0 ACADRO CN(CCC[NH3+])Cc1ccccn1 19834712 486713154 /nfs/dbraw/zinc/71/31/54/486713154.db2.gz UFWRUNDMZSTCSQ-UHFFFAOYSA-N 1 0 179.267 0.862 20 0 ACADRO CN(CCC[NH3+])Cc1ccncc1 19834688 486713176 /nfs/dbraw/zinc/71/31/76/486713176.db2.gz DCGNTIIKMYMRKX-UHFFFAOYSA-N 1 0 179.267 0.862 20 0 ACADRO CC(C)OCCCN1CC[NH2+]CC1 19801186 486713246 /nfs/dbraw/zinc/71/32/46/486713246.db2.gz BWKWCCYLOFLZOG-UHFFFAOYSA-N 1 0 186.299 0.707 20 0 ACADRO C[C@@H]1CCCC[C@@H]1NC(=O)C[NH3+] 19518649 486713431 /nfs/dbraw/zinc/71/34/31/486713431.db2.gz WUVBOXNXHOSMEK-SFYZADRCSA-N 1 0 170.256 0.640 20 0 ACADRO CCCNC(=O)C[NH2+]CC(C)C 20036853 486713446 /nfs/dbraw/zinc/71/34/46/486713446.db2.gz GCJFONBSNKPSJT-UHFFFAOYSA-N 1 0 172.272 0.758 20 0 ACADRO C[C@H]1CCCC[C@@H]1NC(=O)C[NH3+] 19518650 486713531 /nfs/dbraw/zinc/71/35/31/486713531.db2.gz WUVBOXNXHOSMEK-YUMQZZPRSA-N 1 0 170.256 0.640 20 0 ACADRO CN(CCC[NH3+])Cc1cccnc1 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486723519 /nfs/dbraw/zinc/72/35/19/486723519.db2.gz YPYWGQKGMAHFEZ-UHFFFAOYSA-N 1 0 199.298 0.823 20 0 ACADRO C[C@H](C[NH3+])NC(=O)N[C@H](C)C1CCC1 669544560 486723530 /nfs/dbraw/zinc/72/35/30/486723530.db2.gz DPFMMXNTYJHLCJ-HTQZYQBOSA-N 1 0 199.298 0.821 20 0 ACADRO CCCC1(CNC(=O)NCC[NH3+])CC1 669531745 486723552 /nfs/dbraw/zinc/72/35/52/486723552.db2.gz NAUBGICBLSKJTN-UHFFFAOYSA-N 1 0 199.298 0.825 20 0 ACADRO C[NH2+]CCNC(=O)NCC1(C)CC1 669514622 486723560 /nfs/dbraw/zinc/72/35/60/486723560.db2.gz VFDGTJFXMCRSII-UHFFFAOYSA-N 1 0 185.271 0.305 20 0 ACADRO CN(CCC[NH3+])C(=O)NCC1(C)CC1 669514388 486723574 /nfs/dbraw/zinc/72/35/74/486723574.db2.gz QCLDCZIPAQQXMF-UHFFFAOYSA-N 1 0 199.298 0.777 20 0 ACADRO C[C@@H](NC(=O)NCC[NH3+])C1CCC1 669544483 486723580 /nfs/dbraw/zinc/72/35/80/486723580.db2.gz APZHEHCTTGPHMQ-SSDOTTSWSA-N 1 0 185.271 0.433 20 0 ACADRO CCC1(CNC(=O)NC[C@H](C)[NH3+])CC1 669521226 486723585 /nfs/dbraw/zinc/72/35/85/486723585.db2.gz WOJIQLVGCWYHME-QMMMGPOBSA-N 1 0 199.298 0.823 20 0 ACADRO CC[NH2+]CCNC(=O)NCC1(C)CC1 669514565 486723595 /nfs/dbraw/zinc/72/35/95/486723595.db2.gz OZYROXJEHFWTDN-UHFFFAOYSA-N 1 0 199.298 0.695 20 0 ACADRO CCC1(CNC(=O)N(C)CC[NH3+])CC1 669521201 486723629 /nfs/dbraw/zinc/72/36/29/486723629.db2.gz PHSZXSOOFKSJNZ-UHFFFAOYSA-N 1 0 199.298 0.777 20 0 ACADRO C[C@@H](C[NH3+])CNC(=O)NCC1(C)CC1 669514413 486723634 /nfs/dbraw/zinc/72/36/34/486723634.db2.gz XJDDYEFNBBDDOA-QMMMGPOBSA-N 1 0 199.298 0.681 20 0 ACADRO [NH3+]CCNC(=O)NCC1(C2CC2)CC1 669542197 486723639 /nfs/dbraw/zinc/72/36/39/486723639.db2.gz UIOXAACMHJRXLK-UHFFFAOYSA-N 1 0 197.282 0.435 20 0 ACADRO C[NH2+]CCCNC(=O)NCC1(C)CC1 669514667 486723665 /nfs/dbraw/zinc/72/36/65/486723665.db2.gz YTFQULRYFYHBAN-UHFFFAOYSA-N 1 0 199.298 0.695 20 0 ACADRO C[C@H](C[NH3+])CNC(=O)NCC1(C)CC1 669514412 486723669 /nfs/dbraw/zinc/72/36/69/486723669.db2.gz XJDDYEFNBBDDOA-MRVPVSSYSA-N 1 0 199.298 0.681 20 0 ACADRO CCCCNC(=O)N(C)CC[NH3+] 41055411 486723672 /nfs/dbraw/zinc/72/36/72/486723672.db2.gz IUIIJFQLYPIGBZ-UHFFFAOYSA-N 1 0 173.260 0.387 20 0 ACADRO C[C@H](NC(=O)NCC[NH3+])C1CCC1 669544484 486723678 /nfs/dbraw/zinc/72/36/78/486723678.db2.gz APZHEHCTTGPHMQ-ZETCQYMHSA-N 1 0 185.271 0.433 20 0 ACADRO CCCCCNC(=O)NCC[NH3+] 41198766 486723687 /nfs/dbraw/zinc/72/36/87/486723687.db2.gz QJPFRNFRBRPRQX-UHFFFAOYSA-N 1 0 173.260 0.435 20 0 ACADRO C[NH2+]CCNC(=O)N[C@H](C)C1CCC1 669544489 486723714 /nfs/dbraw/zinc/72/37/14/486723714.db2.gz AUGOOVIFSOLPEV-MRVPVSSYSA-N 1 0 199.298 0.694 20 0 ACADRO CC(C)C[C@@H](C)NC(=O)NCC[NH3+] 669541324 486723719 /nfs/dbraw/zinc/72/37/19/486723719.db2.gz MYSFYOYGEYVAOI-MRVPVSSYSA-N 1 0 187.287 0.679 20 0 ACADRO CC1(CNC(=O)NCC[NH3+])CC1 669514646 486723754 /nfs/dbraw/zinc/72/37/54/486723754.db2.gz WKWBLIAEQLKALB-UHFFFAOYSA-N 1 0 171.244 0.044 20 0 ACADRO CC(C)CN(C)C(=O)C(C)(C)[NH3+] 40920559 486723782 /nfs/dbraw/zinc/72/37/82/486723782.db2.gz PGLQRKKCWDNNFY-UHFFFAOYSA-N 1 0 172.272 0.838 20 0 ACADRO C[NH2+]CCNC(=O)N[C@@H](C)C1CCC1 669544490 486723824 /nfs/dbraw/zinc/72/38/24/486723824.db2.gz AUGOOVIFSOLPEV-QMMMGPOBSA-N 1 0 199.298 0.694 20 0 ACADRO CCCCNC(=O)N1CCC[C@H]([NH3+])C1 41028743 486723833 /nfs/dbraw/zinc/72/38/33/486723833.db2.gz VWNAPWIKXYMPQN-VIFPVBQESA-N 1 0 199.298 0.919 20 0 ACADRO CCC1(CNC(=O)NCC[NH3+])CC1 669521359 486723872 /nfs/dbraw/zinc/72/38/72/486723872.db2.gz VFILLFIVZPYSDO-UHFFFAOYSA-N 1 0 185.271 0.435 20 0 ACADRO CC[NH+](CC)CC(=O)Nc1ccon1 41392079 486723879 /nfs/dbraw/zinc/72/38/79/486723879.db2.gz DSEFOROAIQLLGX-UHFFFAOYSA-N 1 0 197.238 0.955 20 0 ACADRO CC[C@@H]1CCC[C@@H]1NC(=O)NCC[NH3+] 669528206 486723880 /nfs/dbraw/zinc/72/38/80/486723880.db2.gz DVUCBPKOYJHYIP-BDAKNGLRSA-N 1 0 199.298 0.823 20 0 ACADRO C[C@H](NC(=O)N[C@H](C)C[NH3+])C1CCC1 669544561 486723884 /nfs/dbraw/zinc/72/38/84/486723884.db2.gz DPFMMXNTYJHLCJ-SFYZADRCSA-N 1 0 199.298 0.821 20 0 ACADRO CCC1(CNC(=O)NC[C@@H](C)[NH3+])CC1 669521225 486723896 /nfs/dbraw/zinc/72/38/96/486723896.db2.gz WOJIQLVGCWYHME-MRVPVSSYSA-N 1 0 199.298 0.823 20 0 ACADRO C[C@@H](NC(=O)N(C)CC[NH3+])C1CCC1 669544653 486723900 /nfs/dbraw/zinc/72/39/00/486723900.db2.gz IISIAZJDUZLOIH-MRVPVSSYSA-N 1 0 199.298 0.775 20 0 ACADRO CCC1(CNC(=O)N[C@H](C)C[NH3+])CC1 669521185 486723934 /nfs/dbraw/zinc/72/39/34/486723934.db2.gz NEOVZLBXYSSKRZ-MRVPVSSYSA-N 1 0 199.298 0.823 20 0 ACADRO CC(C)C1(CNC(=O)NCC[NH3+])CC1 669524572 486723961 /nfs/dbraw/zinc/72/39/61/486723961.db2.gz WGNRGKYWTDMXQF-UHFFFAOYSA-N 1 0 199.298 0.681 20 0 ACADRO CC(C)[NH2+]CC(=O)N1CC[C@@H](C)C1 40724749 486724079 /nfs/dbraw/zinc/72/40/79/486724079.db2.gz PSPISEWHGNRQBD-SECBINFHSA-N 1 0 184.283 0.853 20 0 ACADRO CC(C)[NH2+]CC(=O)NCc1cc[nH]n1 41016442 486724098 /nfs/dbraw/zinc/72/40/98/486724098.db2.gz SCFAXUIBXGOCNM-UHFFFAOYSA-N 1 0 196.254 0.024 20 0 ACADRO CC(C)CCNC(=O)NCC[NH3+] 41198763 486724107 /nfs/dbraw/zinc/72/41/07/486724107.db2.gz QTJYGMNUSSNHGJ-UHFFFAOYSA-N 1 0 173.260 0.290 20 0 ACADRO CC(C)CCNC(=O)N1CC[NH2+]CC1 41210012 486724230 /nfs/dbraw/zinc/72/42/30/486724230.db2.gz 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CC(C)=CCNC(=O)N(C)[C@@H](C)C[NH3+] 669569124 486724503 /nfs/dbraw/zinc/72/45/03/486724503.db2.gz IEXWMWWODMWOHB-VIFPVBQESA-N 1 0 199.298 0.941 20 0 ACADRO CC[NH2+]CCNC(=O)NCC=C(C)C 669569195 486724511 /nfs/dbraw/zinc/72/45/11/486724511.db2.gz OIMMSVSFFDPYFB-UHFFFAOYSA-N 1 0 199.298 0.861 20 0 ACADRO CC(C)=CCNC(=O)NCC(C)(C)[NH3+] 669569145 486724523 /nfs/dbraw/zinc/72/45/23/486724523.db2.gz VSRAJBZKKQBOTH-UHFFFAOYSA-N 1 0 199.298 0.989 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)N[C@H](C)C1CCC1 669544995 486724527 /nfs/dbraw/zinc/72/45/27/486724527.db2.gz URRUHYZTVGRWQE-HTQZYQBOSA-N 1 0 199.298 0.821 20 0 ACADRO CC(C)=CCNC(=O)NC[C@H](C)[NH3+] 669569075 486724533 /nfs/dbraw/zinc/72/45/33/486724533.db2.gz ADICQJXQQZTWHK-QMMMGPOBSA-N 1 0 185.271 0.599 20 0 ACADRO C[NH2+]CCNC(=O)NCCC=C(C)C 669569146 486724537 /nfs/dbraw/zinc/72/45/37/486724537.db2.gz VVKHUCUUTJHOPH-UHFFFAOYSA-N 1 0 199.298 0.861 20 0 ACADRO CC(C)=CCNC(=O)NCC[NH3+] 669569139 486724549 /nfs/dbraw/zinc/72/45/49/486724549.db2.gz 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669569151 486724592 /nfs/dbraw/zinc/72/45/92/486724592.db2.gz XSRSIKZINMUMEK-UHFFFAOYSA-N 1 0 197.282 0.567 20 0 ACADRO CC(C)=CCCNC(=O)N[C@H](C)C[NH3+] 669569126 486724640 /nfs/dbraw/zinc/72/46/40/486724640.db2.gz JGJGSVPATUTGJE-SECBINFHSA-N 1 0 199.298 0.989 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)NCC=C(C)C 669569147 486724643 /nfs/dbraw/zinc/72/46/43/486724643.db2.gz WTKPUMCTPKHGEX-SECBINFHSA-N 1 0 199.298 0.989 20 0 ACADRO CC1(C)C[C@@H]([NH2+]CCN2CCC2)CO1 669547288 486724662 /nfs/dbraw/zinc/72/46/62/486724662.db2.gz OZSJBACXWBSLFQ-SNVBAGLBSA-N 1 0 198.310 0.849 20 0 ACADRO CC(C)=CCNC(=O)NC[C@H](C)C[NH3+] 669569129 486724665 /nfs/dbraw/zinc/72/46/65/486724665.db2.gz NCJKGPRJSCPMPM-SECBINFHSA-N 1 0 199.298 0.847 20 0 ACADRO CC(C)=CCNC(=O)N[C@@H](C)CC[NH3+] 669569132 486724679 /nfs/dbraw/zinc/72/46/79/486724679.db2.gz OBVXOBXCVWLCHP-VIFPVBQESA-N 1 0 199.298 0.989 20 0 ACADRO C[C@H](NC(=O)NC[C@@H](C)[NH3+])C1CCC1 669544997 486724729 /nfs/dbraw/zinc/72/47/29/486724729.db2.gz 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/nfs/dbraw/zinc/80/21/77/486802177.db2.gz LUAOAYOXMRWWIA-VIFPVBQESA-N 1 0 194.234 0.441 20 0 ACADRO C[C@@H]1CC[N@@H+]([C@H]2CCN(C)C2=O)[C@@H]1C 674466806 486802208 /nfs/dbraw/zinc/80/22/08/486802208.db2.gz ORCSTFRXUSTYFZ-BBBLOLIVSA-N 1 0 196.294 0.947 20 0 ACADRO CC(C)[NH2+]C[C@@H]1CC(=O)N(C2CC2)C1 77296071 486802278 /nfs/dbraw/zinc/80/22/78/486802278.db2.gz PLEOJENKCRPUQC-VIFPVBQESA-N 1 0 196.294 0.995 20 0 ACADRO CN(CC[NH3+])CCCc1ccncc1 77278355 486802300 /nfs/dbraw/zinc/80/23/00/486802300.db2.gz YWHCEMFLJKURJI-UHFFFAOYSA-N 1 0 193.294 0.905 20 0 ACADRO CCCC1(C(=O)N2CC[NH2+]CC2)CC1 77296092 486802396 /nfs/dbraw/zinc/80/23/96/486802396.db2.gz NBMHPNHFSSFNOY-UHFFFAOYSA-N 1 0 196.294 0.999 20 0 ACADRO CN(C(=O)CCC[NH3+])C(C)(C)C 77264990 486802412 /nfs/dbraw/zinc/80/24/12/486802412.db2.gz GABBTWWRCPHAOM-UHFFFAOYSA-N 1 0 172.272 0.982 20 0 ACADRO CC1CCC([NH2+]C[C@@H](O)CO)CC1 77548984 486802433 /nfs/dbraw/zinc/80/24/33/486802433.db2.gz YIKNIJNUTWSWBJ-UDNWOFFPSA-N 1 0 187.283 0.508 20 0 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MVZAXZOCGODNOR-UHFFFAOYSA-N 1 0 144.218 0.202 20 0 ACADRO COC[C@H]1CCC[N@@H+]1CCCO 674470502 486803049 /nfs/dbraw/zinc/80/30/49/486803049.db2.gz QFPJQEAIFGEZGL-SECBINFHSA-N 1 0 173.256 0.480 20 0 ACADRO COC[C@H](C)[N@@H+]1CC[C@H](OC)C1 674468644 486803108 /nfs/dbraw/zinc/80/31/08/486803108.db2.gz ZPWATNJXNLSJHC-IUCAKERBSA-N 1 0 173.256 0.742 20 0 ACADRO CCOCCCn1ccnc1C[NH3+] 78676028 486803307 /nfs/dbraw/zinc/80/33/07/486803307.db2.gz CNAJQEYZEGYBBX-UHFFFAOYSA-N 1 0 183.255 0.768 20 0 ACADRO COCC1CCN(C[C@@H](C)[NH3+])CC1 78439032 486803323 /nfs/dbraw/zinc/80/33/23/486803323.db2.gz UOHXQGAOGMMUAZ-SECBINFHSA-N 1 0 186.299 0.692 20 0 ACADRO C1=C(c2ncc[nH]2)CC[NH2+]C1 78071289 486803474 /nfs/dbraw/zinc/80/34/74/486803474.db2.gz KTLMQOOXWUMZJM-UHFFFAOYSA-N 1 0 149.197 0.786 20 0 ACADRO c1cnc(N2C[C@@H]3C[C@H]2C[NH2+]3)cn1 80028151 486803567 /nfs/dbraw/zinc/80/35/67/486803567.db2.gz HTNKLICVDYQOGZ-YUMQZZPRSA-N 1 0 176.223 0.027 20 0 ACADRO C[C@H]1C[NH+](Cc2nncn2C)C[C@@H]1C 674494083 486803609 /nfs/dbraw/zinc/80/36/09/486803609.db2.gz QXIUCKLWETXWBS-IUCAKERBSA-N 1 0 194.282 0.903 20 0 ACADRO CC(C)CC[N@@H+]1CCC[C@H]1C(N)=O 78062956 486803721 /nfs/dbraw/zinc/80/37/21/486803721.db2.gz HAWUYXGRVLGODW-VIFPVBQESA-N 1 0 184.283 0.982 20 0 ACADRO CCNC(=O)NCCC(C)(C)[NH3+] 79273641 486803843 /nfs/dbraw/zinc/80/38/43/486803843.db2.gz AYCKMZLLEUKQHY-UHFFFAOYSA-N 1 0 173.260 0.433 20 0 ACADRO C[C@@H]1C[NH+](Cc2nncn2C)C[C@H]1C 674494084 486803876 /nfs/dbraw/zinc/80/38/76/486803876.db2.gz QXIUCKLWETXWBS-RKDXNWHRSA-N 1 0 194.282 0.903 20 0 ACADRO CC(C)([NH3+])c1cn(CC2CC2)nn1 78474605 486803952 /nfs/dbraw/zinc/80/39/52/486803952.db2.gz VGVOGNYRRJPDDQ-UHFFFAOYSA-N 1 0 180.255 0.882 20 0 ACADRO C[C@@H]1C[N@@H+](Cc2nncn2C)C[C@@H]1C 674494082 486804058 /nfs/dbraw/zinc/80/40/58/486804058.db2.gz QXIUCKLWETXWBS-DTORHVGOSA-N 1 0 194.282 0.903 20 0 ACADRO CO[C@H]1CC[N@@H+]([C@H]2CCCOC2)C1 674499314 486804139 /nfs/dbraw/zinc/80/41/39/486804139.db2.gz SBXFUIOYFADBHJ-UWVGGRQHSA-N 1 0 185.267 0.886 20 0 ACADRO CO[C@H]1CC[N@@H+]([C@@H]2CCCOC2)C1 674499315 486804190 /nfs/dbraw/zinc/80/41/90/486804190.db2.gz SBXFUIOYFADBHJ-ZJUUUORDSA-N 1 0 185.267 0.886 20 0 ACADRO COC[C@H]1CC[N@H+](CC(C)=O)C1 81072118 486804283 /nfs/dbraw/zinc/80/42/83/486804283.db2.gz OXTXRPWEOBBNLF-VIFPVBQESA-N 1 0 171.240 0.544 20 0 ACADRO COC[C@H]1CC[N@H+](CC[C@H](C)O)C1 81111382 486804473 /nfs/dbraw/zinc/80/44/73/486804473.db2.gz WKMUKMDYHOQYNC-UWVGGRQHSA-N 1 0 187.283 0.726 20 0 ACADRO COC[C@H]1CC[N@H+](CC[C@@H](C)O)C1 81111386 486804674 /nfs/dbraw/zinc/80/46/74/486804674.db2.gz WKMUKMDYHOQYNC-ZJUUUORDSA-N 1 0 187.283 0.726 20 0 ACADRO COC[C@@H]1CC[N@H+](CC(C)=O)C1 81072121 486805102 /nfs/dbraw/zinc/80/51/02/486805102.db2.gz OXTXRPWEOBBNLF-SECBINFHSA-N 1 0 171.240 0.544 20 0 ACADRO CC[C@H]([NH3+])C(=O)N[C@H](C)CCOC 81711925 486805357 /nfs/dbraw/zinc/80/53/57/486805357.db2.gz REDIENLUADYAOH-SFYZADRCSA-N 1 0 188.271 0.265 20 0 ACADRO CC[C@H](O)C[NH2+][C@@H](C)CCOC 81711471 486805411 /nfs/dbraw/zinc/80/54/11/486805411.db2.gz PDIJMDBKTKIWHQ-IUCAKERBSA-N 1 0 175.272 0.772 20 0 ACADRO [NH3+]CCn1cc(-c2cccs2)nn1 82011420 486805425 /nfs/dbraw/zinc/80/54/25/486805425.db2.gz FSLAFEFJGYAMFI-UHFFFAOYSA-N 1 0 194.263 0.965 20 0 ACADRO COCC[C@@H](C)[NH2+][C@H]1CCC[C@@H]1O 81711493 486805438 /nfs/dbraw/zinc/80/54/38/486805438.db2.gz SRTHEDZOACJICN-UTLUCORTSA-N 1 0 187.283 0.914 20 0 ACADRO C[NH2+]CCC(=O)N[C@H](C)CCOC 81711982 486805529 /nfs/dbraw/zinc/80/55/29/486805529.db2.gz QZRLUMMZWYPPAN-MRVPVSSYSA-N 1 0 188.271 0.137 20 0 ACADRO CC[C@H](O)C[NH2+][C@H](C)CCOC 81711478 486805570 /nfs/dbraw/zinc/80/55/70/486805570.db2.gz PDIJMDBKTKIWHQ-BDAKNGLRSA-N 1 0 175.272 0.772 20 0 ACADRO COCC[C@@H](C)NC(=O)[C@H](C)C[NH3+] 81708813 486805622 /nfs/dbraw/zinc/80/56/22/486805622.db2.gz SYLCIXGIFZPPNQ-HTQZYQBOSA-N 1 0 188.271 0.122 20 0 ACADRO COCC[C@H](C)NC(=O)C(C)(C)[NH3+] 81711079 486805649 /nfs/dbraw/zinc/80/56/49/486805649.db2.gz RYMKYWXPZSNQLF-ZETCQYMHSA-N 1 0 188.271 0.265 20 0 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OMOZDYKPGQDGCD-UHFFFAOYSA-N 1 0 166.228 0.504 20 0 ACADRO COCC[C@@H](C)NC(=O)C(C)(C)[NH3+] 81711083 486805786 /nfs/dbraw/zinc/80/57/86/486805786.db2.gz RYMKYWXPZSNQLF-SSDOTTSWSA-N 1 0 188.271 0.265 20 0 ACADRO COCC[C@H](C)NC(=O)CCC[NH3+] 81710824 486805918 /nfs/dbraw/zinc/80/59/18/486805918.db2.gz NJRWCWRMASZBNC-QMMMGPOBSA-N 1 0 188.271 0.267 20 0 ACADRO C[NH2+][C@H]1CCN([C@@H](C)CCOC)C1 81715685 486806004 /nfs/dbraw/zinc/80/60/04/486806004.db2.gz AVOCHSPVJZJDNZ-UWVGGRQHSA-N 1 0 186.299 0.705 20 0 ACADRO COCC[C@@H](C)NC(=O)CCC[NH3+] 81710829 486806038 /nfs/dbraw/zinc/80/60/38/486806038.db2.gz NJRWCWRMASZBNC-MRVPVSSYSA-N 1 0 188.271 0.267 20 0 ACADRO COCC[C@H](C)NC(=O)[C@H](C)C[NH3+] 81708809 486806116 /nfs/dbraw/zinc/80/61/16/486806116.db2.gz SYLCIXGIFZPPNQ-SFYZADRCSA-N 1 0 188.271 0.122 20 0 ACADRO CC[C@@H]([NH3+])C(=O)N[C@H](C)CCOC 81711929 486806161 /nfs/dbraw/zinc/80/61/61/486806161.db2.gz REDIENLUADYAOH-HTQZYQBOSA-N 1 0 188.271 0.265 20 0 ACADRO CC[C@@H]([NH3+])C(=O)N[C@@H](C)CCOC 81711922 486806181 /nfs/dbraw/zinc/80/61/81/486806181.db2.gz REDIENLUADYAOH-JGVFFNPUSA-N 1 0 188.271 0.265 20 0 ACADRO C/C=C/c1cn(CC[NH3+])nn1 82018451 486806188 /nfs/dbraw/zinc/80/61/88/486806188.db2.gz WBNPQZAGHWOSLD-NSCUHMNNSA-N 1 0 152.201 0.270 20 0 ACADRO C[NH2+][C@@H](C)C(=O)N[C@@H](C)CCOC 81712013 486806200 /nfs/dbraw/zinc/80/62/00/486806200.db2.gz BJGIERHATZULRR-YUMQZZPRSA-N 1 0 188.271 0.136 20 0 ACADRO C[NH2+][C@@H](C)C(=O)N[C@H](C)CCOC 81712018 486806206 /nfs/dbraw/zinc/80/62/06/486806206.db2.gz BJGIERHATZULRR-SFYZADRCSA-N 1 0 188.271 0.136 20 0 ACADRO C[NH2+][C@H]1CCN([C@H](C)CCOC)C1 81715694 486806216 /nfs/dbraw/zinc/80/62/16/486806216.db2.gz AVOCHSPVJZJDNZ-ZJUUUORDSA-N 1 0 186.299 0.705 20 0 ACADRO CC[C@H]([NH3+])C(=O)N[C@@H](C)CCOC 81711919 486806229 /nfs/dbraw/zinc/80/62/29/486806229.db2.gz REDIENLUADYAOH-YUMQZZPRSA-N 1 0 188.271 0.265 20 0 ACADRO COCC[C@H](C)NC(=O)[C@@H](C)C[NH3+] 81708804 486806235 /nfs/dbraw/zinc/80/62/35/486806235.db2.gz SYLCIXGIFZPPNQ-YUMQZZPRSA-N 1 0 188.271 0.122 20 0 ACADRO CC[C@@H](O)C[NH2+][C@@H](C)CCOC 81711475 486806243 /nfs/dbraw/zinc/80/62/43/486806243.db2.gz PDIJMDBKTKIWHQ-DTWKUNHWSA-N 1 0 175.272 0.772 20 0 ACADRO Cc1cnc(C(=O)N[C@H](C)C[NH3+])o1 82239461 486806456 /nfs/dbraw/zinc/80/64/56/486806456.db2.gz RUYHHMJFFVYSGO-RXMQYKEDSA-N 1 0 183.211 0.060 20 0 ACADRO Cc1nocc1C(=O)N1CC[NH2+]CC1 82239322 486806562 /nfs/dbraw/zinc/80/65/62/486806562.db2.gz OPDUHLPVPZPYTM-UHFFFAOYSA-N 1 0 195.222 0.028 20 0 ACADRO Cc1ncc(C(=O)NC[C@@H](C)[NH3+])s1 82239564 486806576 /nfs/dbraw/zinc/80/65/76/486806576.db2.gz FONBOAFSKXGKPZ-RXMQYKEDSA-N 1 0 199.279 0.529 20 0 ACADRO Cc1nocc1C(=O)NCC(C)(C)[NH3+] 82239330 486806584 /nfs/dbraw/zinc/80/65/84/486806584.db2.gz XLURLHOGYTUVJP-UHFFFAOYSA-N 1 0 197.238 0.450 20 0 ACADRO C[C@H](C[NH3+])NC(=O)Cc1cscn1 82239000 486806589 /nfs/dbraw/zinc/80/65/89/486806589.db2.gz MVEQFLFMMBPRHR-ZCFIWIBFSA-N 1 0 199.279 0.149 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)c1cscn1 82239166 486806600 /nfs/dbraw/zinc/80/66/00/486806600.db2.gz HUTUKCWWDOYCQG-RXMQYKEDSA-N 1 0 185.252 0.220 20 0 ACADRO Cc1ncsc1C(=O)NC[C@@H](C)[NH3+] 82239193 486806610 /nfs/dbraw/zinc/80/66/10/486806610.db2.gz HLHCQFZZVSFFOU-RXMQYKEDSA-N 1 0 199.279 0.529 20 0 ACADRO Cc1cc(C(=O)NC[C@H](C)[NH3+])c(C)o1 82239199 486806614 /nfs/dbraw/zinc/80/66/14/486806614.db2.gz JEJXBCJCPBSTDF-LURJTMIESA-N 1 0 196.250 0.973 20 0 ACADRO Cc1conc1C(=O)NCC(C)(C)[NH3+] 82239283 486806635 /nfs/dbraw/zinc/80/66/35/486806635.db2.gz NFYBKYIKOIVYOD-UHFFFAOYSA-N 1 0 197.238 0.450 20 0 ACADRO C[C@H](C[NH3+])NC(=O)CC1CC1 82238796 486806951 /nfs/dbraw/zinc/80/69/51/486806951.db2.gz ODRYVHCNLGKQAP-ZCFIWIBFSA-N 1 0 156.229 0.250 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)Cc1cccnc1 82238684 486806714 /nfs/dbraw/zinc/80/67/14/486806714.db2.gz CATDXSPIVVMALX-MRVPVSSYSA-N 1 0 193.250 0.088 20 0 ACADRO Cc1nocc1C(=O)NC(C)(C)C[NH3+] 82239331 486806725 /nfs/dbraw/zinc/80/67/25/486806725.db2.gz FWDRLRIZGKSUKX-UHFFFAOYSA-N 1 0 197.238 0.450 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)C1CCCC1 82238932 486806741 /nfs/dbraw/zinc/80/67/41/486806741.db2.gz VZICEZJAPNOZNY-SSDOTTSWSA-N 1 0 170.256 0.640 20 0 ACADRO CC(C)([NH3+])CNC(=O)CC1CC1 82238797 486806759 /nfs/dbraw/zinc/80/67/59/486806759.db2.gz SOJIZRUWDPLAPO-UHFFFAOYSA-N 1 0 170.256 0.640 20 0 ACADRO Cc1cnc(C(=O)NC[C@H](C)[NH3+])o1 82239459 486806766 /nfs/dbraw/zinc/80/67/66/486806766.db2.gz WFBMBBHPCJIYAR-YFKPBYRVSA-N 1 0 183.211 0.060 20 0 ACADRO Cc1noc(C)c1C(=O)NC[C@@H](C)[NH3+] 82239027 486806774 /nfs/dbraw/zinc/80/67/74/486806774.db2.gz ZQPHLKPUTLTHKG-RXMQYKEDSA-N 1 0 197.238 0.368 20 0 ACADRO Cc1nocc1C(=O)NC[C@H](C)[NH3+] 82239326 486807078 /nfs/dbraw/zinc/80/70/78/486807078.db2.gz UPCLZYPYODGWRF-YFKPBYRVSA-N 1 0 183.211 0.060 20 0 ACADRO Cc1ncsc1C(=O)NC[C@H](C)[NH3+] 82239196 486806782 /nfs/dbraw/zinc/80/67/82/486806782.db2.gz HLHCQFZZVSFFOU-YFKPBYRVSA-N 1 0 199.279 0.529 20 0 ACADRO Cc1cnc(C(=O)NCC(C)(C)[NH3+])o1 82239462 486806788 /nfs/dbraw/zinc/80/67/88/486806788.db2.gz YNXSYRVGJHOXOG-UHFFFAOYSA-N 1 0 197.238 0.450 20 0 ACADRO C[C@H]([NH3+])CNC(=O)Cc1cscn1 82238997 486806792 /nfs/dbraw/zinc/80/67/92/486806792.db2.gz VWXTZWPNZXKFGE-LURJTMIESA-N 1 0 199.279 0.149 20 0 ACADRO Cc1conc1C(=O)N[C@H](C)C[NH3+] 82239281 486806799 /nfs/dbraw/zinc/80/67/99/486806799.db2.gz HLDZFZRGLZGHAC-ZCFIWIBFSA-N 1 0 183.211 0.060 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)c1ccccn1 82239063 486806820 /nfs/dbraw/zinc/80/68/20/486806820.db2.gz UFQCPOQCZYFDPK-SSDOTTSWSA-N 1 0 179.223 0.159 20 0 ACADRO Cc1noc(C)c1C(=O)NC[C@H](C)[NH3+] 82239028 486806838 /nfs/dbraw/zinc/80/68/38/486806838.db2.gz ZQPHLKPUTLTHKG-YFKPBYRVSA-N 1 0 197.238 0.368 20 0 ACADRO Cc1conc1C(=O)NC[C@@H](C)[NH3+] 82239277 486806857 /nfs/dbraw/zinc/80/68/57/486806857.db2.gz SPJFJKZRDRGIGF-ZCFIWIBFSA-N 1 0 183.211 0.060 20 0 ACADRO C[C@H]([NH3+])CNC(=O)c1cscn1 82239164 486806873 /nfs/dbraw/zinc/80/68/73/486806873.db2.gz HUTUKCWWDOYCQG-YFKPBYRVSA-N 1 0 185.252 0.220 20 0 ACADRO CC[C@@H]([NH3+])C(=O)Nc1ccnn1C 82238589 486806878 /nfs/dbraw/zinc/80/68/78/486806878.db2.gz SNHMSOFHJBPFEJ-ZCFIWIBFSA-N 1 0 182.227 0.096 20 0 ACADRO Cc1cc(C(=O)NC[C@@H](C)[NH3+])no1 82239202 486806896 /nfs/dbraw/zinc/80/68/96/486806896.db2.gz DNNIJBJCFYALQB-RXMQYKEDSA-N 1 0 183.211 0.060 20 0 ACADRO Cc1cnc(C(=O)NC(C)(C)C[NH3+])o1 82239463 486806926 /nfs/dbraw/zinc/80/69/26/486806926.db2.gz YNMZNJHWKGLGCP-UHFFFAOYSA-N 1 0 197.238 0.450 20 0 ACADRO Cc1cnc(C(=O)N2CC[NH2+]CC2)o1 82239455 486806933 /nfs/dbraw/zinc/80/69/33/486806933.db2.gz CVALTPFTZGUFMC-UHFFFAOYSA-N 1 0 195.222 0.028 20 0 ACADRO C[C@H]([NH3+])CNC(=O)c1ccccn1 82239062 486806946 /nfs/dbraw/zinc/80/69/46/486806946.db2.gz UFQCPOQCZYFDPK-ZETCQYMHSA-N 1 0 179.223 0.159 20 0 ACADRO Cc1conc1C(=O)N1CC[NH2+]CC1 82239271 486806959 /nfs/dbraw/zinc/80/69/59/486806959.db2.gz CHPRQXCNRFPBJJ-UHFFFAOYSA-N 1 0 195.222 0.028 20 0 ACADRO C[C@H]([NH3+])CNC(=O)CC1CC1 82238793 486806975 /nfs/dbraw/zinc/80/69/75/486806975.db2.gz ONOQKERXTIOCJA-LURJTMIESA-N 1 0 156.229 0.250 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)Cc1cscn1 82238998 486806981 /nfs/dbraw/zinc/80/69/81/486806981.db2.gz VWXTZWPNZXKFGE-ZCFIWIBFSA-N 1 0 199.279 0.149 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)Cc1ccncc1 82238693 486806987 /nfs/dbraw/zinc/80/69/87/486806987.db2.gz VIDJUEMPHVIMJA-MRVPVSSYSA-N 1 0 193.250 0.088 20 0 ACADRO Cc1cc(C(=O)NC[C@H](C)[NH3+])no1 82239204 486807001 /nfs/dbraw/zinc/80/70/01/486807001.db2.gz DNNIJBJCFYALQB-YFKPBYRVSA-N 1 0 183.211 0.060 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)CC1CC1 82238794 486807013 /nfs/dbraw/zinc/80/70/13/486807013.db2.gz ONOQKERXTIOCJA-ZCFIWIBFSA-N 1 0 156.229 0.250 20 0 ACADRO C[C@H]([NH3+])CNC(=O)C1CCCC1 82238931 486807041 /nfs/dbraw/zinc/80/70/41/486807041.db2.gz VZICEZJAPNOZNY-ZETCQYMHSA-N 1 0 170.256 0.640 20 0 ACADRO Cc1ncc(C(=O)NC[C@H](C)[NH3+])s1 82239565 486807044 /nfs/dbraw/zinc/80/70/44/486807044.db2.gz FONBOAFSKXGKPZ-YFKPBYRVSA-N 1 0 199.279 0.529 20 0 ACADRO Cc1cnc(C(=O)NC[C@@H](C)[NH3+])o1 82239458 486807086 /nfs/dbraw/zinc/80/70/86/486807086.db2.gz WFBMBBHPCJIYAR-RXMQYKEDSA-N 1 0 183.211 0.060 20 0 ACADRO Cc1nocc1C(=O)N[C@H](C)C[NH3+] 82239328 486807070 /nfs/dbraw/zinc/80/70/70/486807070.db2.gz TVYFYIFFAJXQQC-RXMQYKEDSA-N 1 0 183.211 0.060 20 0 ACADRO Cc1cc(C(=O)NC[C@@H](C)[NH3+])c(C)o1 82239198 486807094 /nfs/dbraw/zinc/80/70/94/486807094.db2.gz JEJXBCJCPBSTDF-ZCFIWIBFSA-N 1 0 196.250 0.973 20 0 ACADRO CC(C)c1cc(C(=O)NCC[NH3+])no1 82239288 486807102 /nfs/dbraw/zinc/80/71/02/486807102.db2.gz RTUWENFQSUUVDW-UHFFFAOYSA-N 1 0 197.238 0.487 20 0 ACADRO C[C@H]([NH3+])CNC(=O)Cc1cccnc1 82238683 486807119 /nfs/dbraw/zinc/80/71/19/486807119.db2.gz CATDXSPIVVMALX-QMMMGPOBSA-N 1 0 193.250 0.088 20 0 ACADRO C[C@H]([NH3+])CNC(=O)Cc1ccncc1 82238692 486807126 /nfs/dbraw/zinc/80/71/26/486807126.db2.gz VIDJUEMPHVIMJA-QMMMGPOBSA-N 1 0 193.250 0.088 20 0 ACADRO Cc1conc1C(=O)NC(C)(C)C[NH3+] 82239285 486807130 /nfs/dbraw/zinc/80/71/30/486807130.db2.gz BWZVTJALDFLVPI-UHFFFAOYSA-N 1 0 197.238 0.450 20 0 ACADRO Cc1nocc1C(=O)NC[C@@H](C)[NH3+] 82239325 486807133 /nfs/dbraw/zinc/80/71/33/486807133.db2.gz UPCLZYPYODGWRF-RXMQYKEDSA-N 1 0 183.211 0.060 20 0 ACADRO Cc1ccncc1C(=O)NC[C@H](C)[NH3+] 82240805 486807413 /nfs/dbraw/zinc/80/74/13/486807413.db2.gz XPGIENFLYHBJEX-QMMMGPOBSA-N 1 0 193.250 0.467 20 0 ACADRO Cc1ccc(C(=O)NC[C@@H](C)[NH3+])cn1 82240811 486807467 /nfs/dbraw/zinc/80/74/67/486807467.db2.gz HSDYVLXYVFTKJR-SSDOTTSWSA-N 1 0 193.250 0.467 20 0 ACADRO [NH3+]CCNC(=O)C1CCSCC1 82241505 486807477 /nfs/dbraw/zinc/80/74/77/486807477.db2.gz BQJQRXTVKJUXNO-UHFFFAOYSA-N 1 0 188.296 0.205 20 0 ACADRO Cc1ccoc1C(=O)NC[C@@H](C)[NH3+] 82240971 486807481 /nfs/dbraw/zinc/80/74/81/486807481.db2.gz RYPYOWSZWJZIBJ-SSDOTTSWSA-N 1 0 182.223 0.665 20 0 ACADRO Cc1ncoc1C(=O)NCC(C)(C)[NH3+] 82239594 486807505 /nfs/dbraw/zinc/80/75/05/486807505.db2.gz UFIVILICGHEYPQ-UHFFFAOYSA-N 1 0 197.238 0.450 20 0 ACADRO Cc1nc(C)c(C(=O)NC[C@H](C)[NH3+])o1 82239583 486807512 /nfs/dbraw/zinc/80/75/12/486807512.db2.gz OZDNTVITOYEXIS-YFKPBYRVSA-N 1 0 197.238 0.368 20 0 ACADRO Cc1cc(C(=O)NC[C@@H](C)[NH3+])on1 82240823 486807557 /nfs/dbraw/zinc/80/75/57/486807557.db2.gz WPNIXGNKUXCRHP-RXMQYKEDSA-N 1 0 183.211 0.060 20 0 ACADRO Cc1ncoc1C(=O)NC[C@H](C)[NH3+] 82239591 486807643 /nfs/dbraw/zinc/80/76/43/486807643.db2.gz LGWNWKOISMXQPO-YFKPBYRVSA-N 1 0 183.211 0.060 20 0 ACADRO Cc1ncoc1C(=O)N[C@H](C)C[NH3+] 82239593 486807655 /nfs/dbraw/zinc/80/76/55/486807655.db2.gz JFTFEFJIIUTHAR-RXMQYKEDSA-N 1 0 183.211 0.060 20 0 ACADRO Cc1ccoc1C(=O)NC[C@H](C)[NH3+] 82240972 486807657 /nfs/dbraw/zinc/80/76/57/486807657.db2.gz RYPYOWSZWJZIBJ-ZETCQYMHSA-N 1 0 182.223 0.665 20 0 ACADRO Cc1ccc(C(=O)NC[C@@H](C)[NH3+])o1 82240945 486807666 /nfs/dbraw/zinc/80/76/66/486807666.db2.gz YAZBNZALIICGHE-ZCFIWIBFSA-N 1 0 182.223 0.665 20 0 ACADRO Cc1ccc(C(=O)NC[C@H](C)[NH3+])cn1 82240812 486807735 /nfs/dbraw/zinc/80/77/35/486807735.db2.gz HSDYVLXYVFTKJR-ZETCQYMHSA-N 1 0 193.250 0.467 20 0 ACADRO C[C@H]([NH3+])CNC(=O)[C@@H]1CCCCO1 82241572 486807788 /nfs/dbraw/zinc/80/77/88/486807788.db2.gz ZDUJWOVGQJHERZ-YUMQZZPRSA-N 1 0 186.255 0.019 20 0 ACADRO Cc1ncccc1C(=O)NC[C@H](C)[NH3+] 82240817 486807810 /nfs/dbraw/zinc/80/78/10/486807810.db2.gz ALFRFEPYBOUYNA-ZETCQYMHSA-N 1 0 193.250 0.467 20 0 ACADRO Cc1ncoc1C(=O)NC[C@@H](C)[NH3+] 82244775 486807827 /nfs/dbraw/zinc/80/78/27/486807827.db2.gz LGWNWKOISMXQPO-RXMQYKEDSA-N 1 0 183.211 0.060 20 0 ACADRO Cc1ccncc1C(=O)NC[C@@H](C)[NH3+] 82240804 486807773 /nfs/dbraw/zinc/80/77/73/486807773.db2.gz XPGIENFLYHBJEX-MRVPVSSYSA-N 1 0 193.250 0.467 20 0 ACADRO Cc1nc(C)c(C(=O)NC[C@@H](C)[NH3+])o1 82239582 486807849 /nfs/dbraw/zinc/80/78/49/486807849.db2.gz OZDNTVITOYEXIS-RXMQYKEDSA-N 1 0 197.238 0.368 20 0 ACADRO Cc1nc(C)c(C(=O)N[C@H](C)C[NH3+])o1 82239585 486807880 /nfs/dbraw/zinc/80/78/80/486807880.db2.gz VBGHBNLDYOTBLB-RXMQYKEDSA-N 1 0 197.238 0.368 20 0 ACADRO C[C@H]([NH3+])CNC(=O)[C@H]1CCCCO1 82241574 486807917 /nfs/dbraw/zinc/80/79/17/486807917.db2.gz ZDUJWOVGQJHERZ-JGVFFNPUSA-N 1 0 186.255 0.019 20 0 ACADRO Cc1ccc(C(=O)NC[C@H](C)[NH3+])o1 82240946 486807943 /nfs/dbraw/zinc/80/79/43/486807943.db2.gz YAZBNZALIICGHE-LURJTMIESA-N 1 0 182.223 0.665 20 0 ACADRO Cc1ncoc1C(=O)NC(C)(C)C[NH3+] 82239595 486807949 /nfs/dbraw/zinc/80/79/49/486807949.db2.gz CUEQQAXFLIFVRU-UHFFFAOYSA-N 1 0 197.238 0.450 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)[C@H]1CCCCO1 82241575 486808033 /nfs/dbraw/zinc/80/80/33/486808033.db2.gz ZDUJWOVGQJHERZ-HTQZYQBOSA-N 1 0 186.255 0.019 20 0 ACADRO Cc1ncccc1C(=O)NC[C@@H](C)[NH3+] 82240816 486808039 /nfs/dbraw/zinc/80/80/39/486808039.db2.gz ALFRFEPYBOUYNA-SSDOTTSWSA-N 1 0 193.250 0.467 20 0 ACADRO Cc1cc(C(=O)NC[C@H](C)[NH3+])on1 82240824 486808047 /nfs/dbraw/zinc/80/80/47/486808047.db2.gz WPNIXGNKUXCRHP-YFKPBYRVSA-N 1 0 183.211 0.060 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)[C@@H]1CCCCO1 82241573 486808052 /nfs/dbraw/zinc/80/80/52/486808052.db2.gz ZDUJWOVGQJHERZ-SFYZADRCSA-N 1 0 186.255 0.019 20 0 ACADRO C[NH2+][C@@H](C)C(=O)Nc1cc(C)n(C)n1 82248290 486808302 /nfs/dbraw/zinc/80/83/02/486808302.db2.gz YKWPLKZKARKZNA-ZETCQYMHSA-N 1 0 196.254 0.275 20 0 ACADRO C[C@H]([NH3+])CC(=O)Nc1ccnn1C 82249177 486808311 /nfs/dbraw/zinc/80/83/11/486808311.db2.gz GAMOMSXQHVKMKD-LURJTMIESA-N 1 0 182.227 0.096 20 0 ACADRO CC[C@@H]([NH3+])C(=O)Nc1ccccn1 82247605 486808329 /nfs/dbraw/zinc/80/83/29/486808329.db2.gz XPUUESGOHWZIKO-SSDOTTSWSA-N 1 0 179.223 0.757 20 0 ACADRO Cc1cc(NC(=O)[C@H](C)[NH3+])n[nH]1 82247808 486808344 /nfs/dbraw/zinc/80/83/44/486808344.db2.gz VLFBSIDOFOWBFY-YFKPBYRVSA-N 1 0 168.200 0.004 20 0 ACADRO CCN(CC)C(=O)[C@H](C)C[NH2+]C 82249320 486808370 /nfs/dbraw/zinc/80/83/70/486808370.db2.gz PMICZYAWQWYOCP-MRVPVSSYSA-N 1 0 172.272 0.710 20 0 ACADRO Cc1cc(NC(=O)[C@@H](C)C[NH3+])n[nH]1 82249257 486808387 /nfs/dbraw/zinc/80/83/87/486808387.db2.gz NBXLVCQKCMWIPB-YFKPBYRVSA-N 1 0 182.227 0.251 20 0 ACADRO Cc1cc(NC(=O)CC[NH3+])n[nH]1 82248682 486808394 /nfs/dbraw/zinc/80/83/94/486808394.db2.gz YGTNYGYSRHITIF-UHFFFAOYSA-N 1 0 168.200 0.005 20 0 ACADRO C[NH2+][C@@H](C)C(=O)Nc1ccncc1C 82248326 486808456 /nfs/dbraw/zinc/80/84/56/486808456.db2.gz UNCAVIIPLPUCDL-QMMMGPOBSA-N 1 0 193.250 0.936 20 0 ACADRO Cc1cnccc1NC(=O)C[NH3+] 82247925 486808472 /nfs/dbraw/zinc/80/84/72/486808472.db2.gz CQGODGXRHCZIMP-UHFFFAOYSA-N 1 0 165.196 0.287 20 0 ACADRO C[NH2+]CCC(=O)Nc1cncnc1 82248710 486808493 /nfs/dbraw/zinc/80/84/93/486808493.db2.gz UQHQYHXQOPOSMD-UHFFFAOYSA-N 1 0 180.211 0.025 20 0 ACADRO Cc1ncc(NC(=O)[C@H](C)[NH3+])cn1 82247803 486808501 /nfs/dbraw/zinc/80/85/01/486808501.db2.gz PLTKYZLSHVTTKN-YFKPBYRVSA-N 1 0 180.211 0.071 20 0 ACADRO Cn1nccc1NC(=O)CCC[NH3+] 82248614 486808514 /nfs/dbraw/zinc/80/85/14/486808514.db2.gz XAEIWIZVGCQCOY-UHFFFAOYSA-N 1 0 182.227 0.098 20 0 ACADRO C[NH2+]CCC(=O)Nc1ccncc1C 82248732 486808521 /nfs/dbraw/zinc/80/85/21/486808521.db2.gz XKZHKISSDFNSPQ-UHFFFAOYSA-N 1 0 193.250 0.938 20 0 ACADRO C[NH2+]CCC(=O)Nc1cc(C)[nH]n1 82248716 486808530 /nfs/dbraw/zinc/80/85/30/486808530.db2.gz VEAHKIOMYRZBTN-UHFFFAOYSA-N 1 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ACADRO Cc1ncc(NC(=O)CCC[NH3+])cn1 82248605 486808881 /nfs/dbraw/zinc/80/88/81/486808881.db2.gz XXGKLFDUWKQHPU-UHFFFAOYSA-N 1 0 194.238 0.462 20 0 ACADRO CCN(CC)C(=O)CC(C)(C)[NH3+] 82249006 486808885 /nfs/dbraw/zinc/80/88/85/486808885.db2.gz OFYQKLGHBKORTJ-UHFFFAOYSA-N 1 0 172.272 0.982 20 0 ACADRO Cn1ccc(NC(=O)CC(C)(C)[NH3+])n1 82249087 486808889 /nfs/dbraw/zinc/80/88/89/486808889.db2.gz UAXGLHCKBYXDRJ-UHFFFAOYSA-N 1 0 196.254 0.486 20 0 ACADRO CC[C@@H]([NH3+])C(=O)Nc1cnc(C)nc1 82247609 486808892 /nfs/dbraw/zinc/80/88/92/486808892.db2.gz FONPJARXVAWVIE-MRVPVSSYSA-N 1 0 194.238 0.461 20 0 ACADRO Cc1ncc(NC(=O)C[C@H](C)[NH3+])cn1 82249160 486808899 /nfs/dbraw/zinc/80/88/99/486808899.db2.gz YEWQWCXYNAPVIL-LURJTMIESA-N 1 0 194.238 0.461 20 0 ACADRO C[NH2+][C@@H](C)C(=O)Nc1cc(C)[nH]n1 82248288 486808908 /nfs/dbraw/zinc/80/89/08/486808908.db2.gz XKCCNVJYPYWCTB-LURJTMIESA-N 1 0 182.227 0.265 20 0 ACADRO CC(C)([NH3+])CC(=O)Nc1cn[nH]c1 82249094 486808923 /nfs/dbraw/zinc/80/89/23/486808923.db2.gz 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0 192.226 0.112 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)Cc1ccsc1 82574058 486815748 /nfs/dbraw/zinc/81/57/48/486815748.db2.gz OUOWEIIMKZXGHZ-SSDOTTSWSA-N 1 0 198.291 0.754 20 0 ACADRO Cc1cccc(C(=O)NC[C@H](C)[NH3+])n1 82573902 486815760 /nfs/dbraw/zinc/81/57/60/486815760.db2.gz IWJGBNUIVFOPLN-ZETCQYMHSA-N 1 0 193.250 0.467 20 0 ACADRO C[C@H]([NH3+])CNC(=O)CC(C)(C)C 82574463 486815764 /nfs/dbraw/zinc/81/57/64/486815764.db2.gz STDKOMJLNXXWEI-ZETCQYMHSA-N 1 0 172.272 0.886 20 0 ACADRO CCc1cc(NC[C@H](C)[NH3+])ncn1 82575347 486815950 /nfs/dbraw/zinc/81/59/50/486815950.db2.gz GPKLBMHTHLYMRG-ZETCQYMHSA-N 1 0 180.255 0.798 20 0 ACADRO Cc1nccc(NC[C@H](C)[NH3+])n1 82575409 486815811 /nfs/dbraw/zinc/81/58/11/486815811.db2.gz JMRKFVLDSDOGNA-LURJTMIESA-N 1 0 166.228 0.544 20 0 ACADRO Cc1ccc(C(=O)NC[C@H](C)[NH3+])n1C 82573891 486815827 /nfs/dbraw/zinc/81/58/27/486815827.db2.gz KPYGZUPPQWRCLK-ZETCQYMHSA-N 1 0 195.266 0.411 20 0 ACADRO CC(C)CCC(=O)NC[C@H](C)[NH3+] 82574358 486815828 /nfs/dbraw/zinc/81/58/28/486815828.db2.gz QCTIKYPYMOLUKW-QMMMGPOBSA-N 1 0 172.272 0.886 20 0 ACADRO C[C@H]([NH3+])CNC(=O)[C@@H]1CC=CCC1 82574196 486815831 /nfs/dbraw/zinc/81/58/31/486815831.db2.gz ZRFPBFVTVMTFJS-DTWKUNHWSA-N 1 0 182.267 0.806 20 0 ACADRO CCc1cc(NC[C@@H](C)[NH3+])ncn1 82575345 486815833 /nfs/dbraw/zinc/81/58/33/486815833.db2.gz GPKLBMHTHLYMRG-SSDOTTSWSA-N 1 0 180.255 0.798 20 0 ACADRO CCC(C)(C)C(=O)NC[C@H](C)[NH3+] 82574481 486815838 /nfs/dbraw/zinc/81/58/38/486815838.db2.gz NPYUQUGWPVAADO-ZETCQYMHSA-N 1 0 172.272 0.886 20 0 ACADRO Cc1cc(NC[C@H](C)[NH3+])ncn1 82575624 486815841 /nfs/dbraw/zinc/81/58/41/486815841.db2.gz FNTQWVXUPRKDOS-LURJTMIESA-N 1 0 166.228 0.544 20 0 ACADRO Cc1cccnc1C(=O)NC[C@@H](C)[NH3+] 82574250 486815844 /nfs/dbraw/zinc/81/58/44/486815844.db2.gz OAJAQGMSFZYQEE-MRVPVSSYSA-N 1 0 193.250 0.467 20 0 ACADRO C[C@H]([NH3+])CNC(=O)Cc1ccsc1 82574055 486815847 /nfs/dbraw/zinc/81/58/47/486815847.db2.gz OUOWEIIMKZXGHZ-ZETCQYMHSA-N 1 0 198.291 0.754 20 0 ACADRO Cc1nccc(NC[C@@H](C)[NH3+])n1 82575407 486815853 /nfs/dbraw/zinc/81/58/53/486815853.db2.gz JMRKFVLDSDOGNA-ZCFIWIBFSA-N 1 0 166.228 0.544 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)NC(C)(C)C 82574566 486815861 /nfs/dbraw/zinc/81/58/61/486815861.db2.gz YEKJMBUWHHUJKS-ZCFIWIBFSA-N 1 0 173.260 0.431 20 0 ACADRO Cc1occc1C(=O)NC[C@@H](C)[NH3+] 82573858 486815864 /nfs/dbraw/zinc/81/58/64/486815864.db2.gz FEQCHLGXDXBSJU-ZCFIWIBFSA-N 1 0 182.223 0.665 20 0 ACADRO C[C@@H]([NH3+])CNc1cnccn1 82575577 486815872 /nfs/dbraw/zinc/81/58/72/486815872.db2.gz RUVVYSQOCMLFGF-ZCFIWIBFSA-N 1 0 152.201 0.236 20 0 ACADRO C[C@H]([NH3+])CNC(=O)NC(C)(C)C 82574564 486815873 /nfs/dbraw/zinc/81/58/73/486815873.db2.gz YEKJMBUWHHUJKS-LURJTMIESA-N 1 0 173.260 0.431 20 0 ACADRO CC(C)CCC(=O)NC[C@@H](C)[NH3+] 82574356 486815875 /nfs/dbraw/zinc/81/58/75/486815875.db2.gz QCTIKYPYMOLUKW-MRVPVSSYSA-N 1 0 172.272 0.886 20 0 ACADRO C[C@H]([NH3+])CNC(=O)c1cccn1C 82574274 486815879 /nfs/dbraw/zinc/81/58/79/486815879.db2.gz RMVVSAUGWUFSNI-ZETCQYMHSA-N 1 0 181.239 0.102 20 0 ACADRO COc1ccnc(NC[C@@H](C)[NH3+])n1 82575376 486815885 /nfs/dbraw/zinc/81/58/85/486815885.db2.gz YKBLGABSHKESRT-ZCFIWIBFSA-N 1 0 182.227 0.244 20 0 ACADRO CCCCNC(=O)NC[C@@H](C)[NH3+] 82574618 486815785 /nfs/dbraw/zinc/81/57/85/486815785.db2.gz LMWXNGPNLORABP-SSDOTTSWSA-N 1 0 173.260 0.433 20 0 ACADRO CC(C)NC(=O)NC[C@H](C)[NH3+] 82574599 486815788 /nfs/dbraw/zinc/81/57/88/486815788.db2.gz FECRMAPRUROCDY-LURJTMIESA-N 1 0 159.233 0.041 20 0 ACADRO C[C@H]([NH3+])CNc1cnccn1 82575575 486815903 /nfs/dbraw/zinc/81/59/03/486815903.db2.gz RUVVYSQOCMLFGF-LURJTMIESA-N 1 0 152.201 0.236 20 0 ACADRO C[C@H]([NH3+])CNC(=O)[C@H]1CC=CCC1 82574191 486815905 /nfs/dbraw/zinc/81/59/05/486815905.db2.gz ZRFPBFVTVMTFJS-IUCAKERBSA-N 1 0 182.267 0.806 20 0 ACADRO Cc1occc1C(=O)NC[C@H](C)[NH3+] 82573861 486815909 /nfs/dbraw/zinc/81/59/09/486815909.db2.gz FEQCHLGXDXBSJU-LURJTMIESA-N 1 0 182.223 0.665 20 0 ACADRO Cc1cc(NC[C@H](C)[NH3+])nc(C)n1 82575636 486815918 /nfs/dbraw/zinc/81/59/18/486815918.db2.gz DUJJYKZVDOGORY-LURJTMIESA-N 1 0 180.255 0.853 20 0 ACADRO COc1ccnc(NC[C@H](C)[NH3+])n1 82575374 486815925 /nfs/dbraw/zinc/81/59/25/486815925.db2.gz YKBLGABSHKESRT-LURJTMIESA-N 1 0 182.227 0.244 20 0 ACADRO CCCCNC(=O)NC[C@H](C)[NH3+] 82574621 486815935 /nfs/dbraw/zinc/81/59/35/486815935.db2.gz LMWXNGPNLORABP-ZETCQYMHSA-N 1 0 173.260 0.433 20 0 ACADRO Cc1cc(NC[C@@H](C)[NH3+])ncn1 82575621 486815938 /nfs/dbraw/zinc/81/59/38/486815938.db2.gz FNTQWVXUPRKDOS-ZCFIWIBFSA-N 1 0 166.228 0.544 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)CC(C)(C)C 82574465 486815969 /nfs/dbraw/zinc/81/59/69/486815969.db2.gz STDKOMJLNXXWEI-SSDOTTSWSA-N 1 0 172.272 0.886 20 0 ACADRO Cc1cccc(C(=O)NC[C@@H](C)[NH3+])n1 82573899 486815996 /nfs/dbraw/zinc/81/59/96/486815996.db2.gz IWJGBNUIVFOPLN-SSDOTTSWSA-N 1 0 193.250 0.467 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)[C@@H]1CC=CCC1 82574200 486815982 /nfs/dbraw/zinc/81/59/82/486815982.db2.gz ZRFPBFVTVMTFJS-RKDXNWHRSA-N 1 0 182.267 0.806 20 0 ACADRO CC(C)NC(=O)NC[C@@H](C)[NH3+] 82574596 486816014 /nfs/dbraw/zinc/81/60/14/486816014.db2.gz FECRMAPRUROCDY-ZCFIWIBFSA-N 1 0 159.233 0.041 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)c1cccn1C 82574276 486816033 /nfs/dbraw/zinc/81/60/33/486816033.db2.gz RMVVSAUGWUFSNI-SSDOTTSWSA-N 1 0 181.239 0.102 20 0 ACADRO C[C@H](C[NH3+])NC(=O)C[C@H]1C=CCC1 82576812 486816330 /nfs/dbraw/zinc/81/63/30/486816330.db2.gz JQOVDQTXVVWADT-BDAKNGLRSA-N 1 0 182.267 0.806 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)c1ccc[nH]1 82578546 486816353 /nfs/dbraw/zinc/81/63/53/486816353.db2.gz ZCHAZFFYBPZXDJ-SSDOTTSWSA-N 1 0 181.239 0.482 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)c1ccco1 82578493 486816397 /nfs/dbraw/zinc/81/63/97/486816397.db2.gz LJFAHJOLXRHJDL-ZETCQYMHSA-N 1 0 182.223 0.747 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)[C@@H]1CCCO1 82578678 486816417 /nfs/dbraw/zinc/81/64/17/486816417.db2.gz GWHQSSJVPPKRJI-YUMQZZPRSA-N 1 0 186.255 0.019 20 0 ACADRO CCC(CC)C(=O)N[C@H](C)C[NH3+] 82577032 486816434 /nfs/dbraw/zinc/81/64/34/486816434.db2.gz PKHYJJNWFVGGBH-SSDOTTSWSA-N 1 0 172.272 0.886 20 0 ACADRO C[C@H](C[NH3+])NC(=O)NC(C)(C)C 82578144 486816443 /nfs/dbraw/zinc/81/64/43/486816443.db2.gz PPDJLEQOBINQOX-ZCFIWIBFSA-N 1 0 173.260 0.431 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)c1ccc[nH]1 82578544 486816469 /nfs/dbraw/zinc/81/64/69/486816469.db2.gz ZCHAZFFYBPZXDJ-ZETCQYMHSA-N 1 0 181.239 0.482 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)[C@H](C)CC 82578686 486816478 /nfs/dbraw/zinc/81/64/78/486816478.db2.gz PHAWHYBWUXAXSI-HTQZYQBOSA-N 1 0 172.272 0.886 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)[C@@H](C)CC 82578689 486816486 /nfs/dbraw/zinc/81/64/86/486816486.db2.gz PHAWHYBWUXAXSI-YUMQZZPRSA-N 1 0 172.272 0.886 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)C(C)(C)C 82578559 486816555 /nfs/dbraw/zinc/81/65/55/486816555.db2.gz DWCONXXDTZDIIB-ZETCQYMHSA-N 1 0 172.272 0.886 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)C1CCC1 82578585 486816561 /nfs/dbraw/zinc/81/65/61/486816561.db2.gz JVMDPCUPWOSBIH-QMMMGPOBSA-N 1 0 170.256 0.640 20 0 ACADRO C[C@H](C[NH3+])NC(=O)[C@H]1CC=CCC1 82577648 486816569 /nfs/dbraw/zinc/81/65/69/486816569.db2.gz RUBULBDOSZMGPF-BDAKNGLRSA-N 1 0 182.267 0.806 20 0 ACADRO CCC[C@@H](C)C(=O)N[C@H](C)C[NH3+] 82578046 486816580 /nfs/dbraw/zinc/81/65/80/486816580.db2.gz AGWIMPWWPZJHTQ-HTQZYQBOSA-N 1 0 172.272 0.886 20 0 ACADRO C[C@H](C[NH3+])NC(=O)C[C@@H]1C=CCC1 82576818 486816609 /nfs/dbraw/zinc/81/66/09/486816609.db2.gz JQOVDQTXVVWADT-RKDXNWHRSA-N 1 0 182.267 0.806 20 0 ACADRO CCCC(=O)NC[C@@H]([NH3+])CC 82578558 486816629 /nfs/dbraw/zinc/81/66/29/486816629.db2.gz VSPJLGJTKDHJFU-ZETCQYMHSA-N 1 0 158.245 0.640 20 0 ACADRO CCC(=O)NC[C@H]([NH3+])CC 82578673 486816634 /nfs/dbraw/zinc/81/66/34/486816634.db2.gz LLLMTEYRCOXMPV-ZCFIWIBFSA-N 1 0 144.218 0.250 20 0 ACADRO C[C@H](C[NH3+])NC(=O)Cc1ccsc1 82577472 486816672 /nfs/dbraw/zinc/81/66/72/486816672.db2.gz GHGRVSYMATUXCM-SSDOTTSWSA-N 1 0 198.291 0.754 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)[C@H]1CCCO1 82578681 486816686 /nfs/dbraw/zinc/81/66/86/486816686.db2.gz GWHQSSJVPPKRJI-HTQZYQBOSA-N 1 0 186.255 0.019 20 0 ACADRO CCC[C@H](C)C(=O)N[C@H](C)C[NH3+] 82578049 486816700 /nfs/dbraw/zinc/81/67/00/486816700.db2.gz AGWIMPWWPZJHTQ-JGVFFNPUSA-N 1 0 172.272 0.886 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)[C@H](C)CC 82578688 486816704 /nfs/dbraw/zinc/81/67/04/486816704.db2.gz PHAWHYBWUXAXSI-SFYZADRCSA-N 1 0 172.272 0.886 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)CC(C)C 82578582 486816711 /nfs/dbraw/zinc/81/67/11/486816711.db2.gz KHRNJUDMJMZAOK-MRVPVSSYSA-N 1 0 172.272 0.886 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)[C@@H]1CCCO1 82578679 486816738 /nfs/dbraw/zinc/81/67/38/486816738.db2.gz GWHQSSJVPPKRJI-SFYZADRCSA-N 1 0 186.255 0.019 20 0 ACADRO C[C@H](C[NH3+])NC(=O)C1CCC1 82576853 486816747 /nfs/dbraw/zinc/81/67/47/486816747.db2.gz UCFIHGAIVDTFPA-ZCFIWIBFSA-N 1 0 156.229 0.250 20 0 ACADRO CCOCCC(=O)NC[C@H]([NH3+])CC 82578530 486816641 /nfs/dbraw/zinc/81/66/41/486816641.db2.gz CVEUMTSTXJPQIK-MRVPVSSYSA-N 1 0 188.271 0.267 20 0 ACADRO Cc1noc(C)c1C(=O)N[C@H](C)C[NH3+] 82577120 486816766 /nfs/dbraw/zinc/81/67/66/486816766.db2.gz BUBJWKLAKUESBA-RXMQYKEDSA-N 1 0 197.238 0.368 20 0 ACADRO CCOCCC(=O)NC[C@@H]([NH3+])CC 82578529 486816771 /nfs/dbraw/zinc/81/67/71/486816771.db2.gz CVEUMTSTXJPQIK-QMMMGPOBSA-N 1 0 188.271 0.267 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)c1ccncc1 82578491 486816782 /nfs/dbraw/zinc/81/67/82/486816782.db2.gz SNDOPFXFMWSAHX-VIFPVBQESA-N 1 0 193.250 0.549 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)CC(C)C 82578581 486816812 /nfs/dbraw/zinc/81/68/12/486816812.db2.gz KHRNJUDMJMZAOK-QMMMGPOBSA-N 1 0 172.272 0.886 20 0 ACADRO CCCCNC(=O)N[C@H](C)C[NH3+] 82578192 486816821 /nfs/dbraw/zinc/81/68/21/486816821.db2.gz KZFSFVOIIMQFDU-SSDOTTSWSA-N 1 0 173.260 0.433 20 0 ACADRO CC[C@H](C)C(=O)NC[C@H]([NH3+])CC 82578687 486816837 /nfs/dbraw/zinc/81/68/37/486816837.db2.gz PHAWHYBWUXAXSI-JGVFFNPUSA-N 1 0 172.272 0.886 20 0 ACADRO CC(C)NC(=O)N[C@H](C)C[NH3+] 82578171 486816844 /nfs/dbraw/zinc/81/68/44/486816844.db2.gz 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82578780 486817149 /nfs/dbraw/zinc/81/71/49/486817149.db2.gz WVGBHIIDESQJLJ-ZCFIWIBFSA-N 1 0 183.211 0.142 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)c1cc(C)on1 82578821 486817191 /nfs/dbraw/zinc/81/71/91/486817191.db2.gz PGLFZLABBCGPTD-SSDOTTSWSA-N 1 0 197.238 0.450 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)[C@H]1C[C@@H]1C 82578873 486817240 /nfs/dbraw/zinc/81/72/40/486817240.db2.gz LSTCBRWWLCYDFN-FXQIFTODSA-N 1 0 170.256 0.496 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)c1cscn1 82578887 486817251 /nfs/dbraw/zinc/81/72/51/486817251.db2.gz INIVUIZOIGMIQG-LURJTMIESA-N 1 0 199.279 0.610 20 0 ACADRO CCNC(=O)NC[C@@H]([NH3+])CC 82579052 486817321 /nfs/dbraw/zinc/81/73/21/486817321.db2.gz QGOHVDUOFRYZEO-LURJTMIESA-N 1 0 159.233 0.043 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)[C@@H]1C[C@@H]1C 82578871 486817347 /nfs/dbraw/zinc/81/73/47/486817347.db2.gz LSTCBRWWLCYDFN-BIIVOSGPSA-N 1 0 170.256 0.496 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)CC1CC1 82578842 486817358 /nfs/dbraw/zinc/81/73/58/486817358.db2.gz MUJQFZRWWXISHA-MRVPVSSYSA-N 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486828715 /nfs/dbraw/zinc/82/87/15/486828715.db2.gz WGBWGGUPXGLTKT-UHFFFAOYSA-N 1 0 195.266 0.642 20 0 ACADRO C[NH+](C)CCN(C(N)=O)C1CCCC1 675153669 486828726 /nfs/dbraw/zinc/82/87/26/486828726.db2.gz UNBFQFYUMWAEND-UHFFFAOYSA-N 1 0 199.298 0.871 20 0 ACADRO C[C@@H]1CCN(C(=O)[C@@H]2CCC[C@@H]2[NH3+])C1 82921260 486828734 /nfs/dbraw/zinc/82/87/34/486828734.db2.gz LRHGOAPRWPWCLC-BBBLOLIVSA-N 1 0 196.294 0.982 20 0 ACADRO CC(C)CNC(=O)[C@@H]1CCC[C@@H]1[NH3+] 82920011 486828739 /nfs/dbraw/zinc/82/87/39/486828739.db2.gz XHRDYIXDMYNLOH-BDAKNGLRSA-N 1 0 184.283 0.886 20 0 ACADRO CCCNC(=O)[C@@H]1CCC[C@@H]1[NH3+] 82919947 486828757 /nfs/dbraw/zinc/82/87/57/486828757.db2.gz NRTSVLQDTCTSQW-SFYZADRCSA-N 1 0 170.256 0.640 20 0 ACADRO CCO[C@@H]1C[C@@H]([NH2+]CCN)C1(C)C 82922843 486828785 /nfs/dbraw/zinc/82/87/85/486828785.db2.gz SBKMTACJHSRJKG-RKDXNWHRSA-N 1 0 186.299 0.738 20 0 ACADRO C[C@@H]1CC[C@@H](C)[NH+]1CC1(CO)COC1 675127448 486828800 /nfs/dbraw/zinc/82/88/00/486828800.db2.gz PHFYLONLVOGPGV-NXEZZACHSA-N 1 0 199.294 0.868 20 0 ACADRO OCC[N@@H+]1CC[C@H](c2ccncc2)C1 82891489 486828829 /nfs/dbraw/zinc/82/88/29/486828829.db2.gz BMKUTHKLMAJXSR-NSHDSACASA-N 1 0 192.262 0.863 20 0 ACADRO CC[C@@H](C[NH+]1CCCC1)NC(=O)NC 675152868 486828853 /nfs/dbraw/zinc/82/88/53/486828853.db2.gz CLWQLWCDMZRJDW-VIFPVBQESA-N 1 0 199.298 0.790 20 0 ACADRO Cc1nccnc1CN1CC[NH2+]CC1 82891579 486828856 /nfs/dbraw/zinc/82/88/56/486828856.db2.gz OQXFRWADZRKCMC-UHFFFAOYSA-N 1 0 192.266 0.190 20 0 ACADRO CC[C@H](C[NH+]1CCCC1)NC(=O)NC 675152861 486828867 /nfs/dbraw/zinc/82/88/67/486828867.db2.gz CLWQLWCDMZRJDW-SECBINFHSA-N 1 0 199.298 0.790 20 0 ACADRO [NH3+][C@@H]1CCC[C@@H]1C(=O)N1CCCC1 82919938 486828869 /nfs/dbraw/zinc/82/88/69/486828869.db2.gz UEAYNEIHFCIJPX-DTWKUNHWSA-N 1 0 182.267 0.736 20 0 ACADRO C[C@@H](O)C[NH2+]C[C@H]1CCCC[C@@H]1O 82994704 486829176 /nfs/dbraw/zinc/82/91/76/486829176.db2.gz RBAQWDCUTGGIPG-BBBLOLIVSA-N 1 0 187.283 0.508 20 0 ACADRO C[C@H]1CC[C@H](C)[NH+]1CC1(CO)COC1 675127449 486829297 /nfs/dbraw/zinc/82/92/97/486829297.db2.gz PHFYLONLVOGPGV-UWVGGRQHSA-N 1 0 199.294 0.868 20 0 ACADRO C[C@H](O)C[NH2+]C[C@H]1CCCC[C@@H]1O 82994702 486829395 /nfs/dbraw/zinc/82/93/95/486829395.db2.gz RBAQWDCUTGGIPG-AEJSXWLSSA-N 1 0 187.283 0.508 20 0 ACADRO CC(C)OCCN1CC[NH2+][C@@H](C)C1 82925058 486829519 /nfs/dbraw/zinc/82/95/19/486829519.db2.gz XDOMAXYVNDBULT-JTQLQIEISA-N 1 0 186.299 0.705 20 0 ACADRO C[C@@H]1CN(C[C@@H]2CCCCO2)CC[NH2+]1 82925061 486829561 /nfs/dbraw/zinc/82/95/61/486829561.db2.gz HWVSNIPAQQIRQM-MNOVXSKESA-N 1 0 198.310 0.849 20 0 ACADRO C[C@H]1CN(C[C@@H]2CCCCO2)CC[NH2+]1 82925062 486829619 /nfs/dbraw/zinc/82/96/19/486829619.db2.gz HWVSNIPAQQIRQM-QWRGUYRKSA-N 1 0 198.310 0.849 20 0 ACADRO CCOCCN1C[C@H](C)[NH2+]C[C@@H]1C 82934723 486829623 /nfs/dbraw/zinc/82/96/23/486829623.db2.gz UKRDEPXGZMDZOG-UWVGGRQHSA-N 1 0 186.299 0.705 20 0 ACADRO O[C@@H]1CCCC[C@H]1C[NH2+][C@@H]1CCOC1 82991490 486829719 /nfs/dbraw/zinc/82/97/19/486829719.db2.gz SQOOWUQLDBPRDS-HBNTYKKESA-N 1 0 199.294 0.916 20 0 ACADRO C[C@@H]([NH3+])CNc1ccnc(N(C)C)n1 82924390 486829770 /nfs/dbraw/zinc/82/97/70/486829770.db2.gz JQQZRKPAEVGTTN-SSDOTTSWSA-N 1 0 195.270 0.302 20 0 ACADRO CC(C)OCCN1CC[NH2+][C@H](C)C1 82925057 486829780 /nfs/dbraw/zinc/82/97/80/486829780.db2.gz XDOMAXYVNDBULT-SNVBAGLBSA-N 1 0 186.299 0.705 20 0 ACADRO O[C@H]1CCCC[C@@H]1C[NH2+][C@@H]1CCOC1 82991493 486829796 /nfs/dbraw/zinc/82/97/96/486829796.db2.gz SQOOWUQLDBPRDS-MXWKQRLJSA-N 1 0 199.294 0.916 20 0 ACADRO CCOCCN1C[C@@H](C)[NH2+]C[C@@H]1C 82934724 486829881 /nfs/dbraw/zinc/82/98/81/486829881.db2.gz UKRDEPXGZMDZOG-ZJUUUORDSA-N 1 0 186.299 0.705 20 0 ACADRO C[C@H](O)C[NH2+][C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 82944039 486829889 /nfs/dbraw/zinc/82/98/89/486829889.db2.gz QSHLHYVQTLBJSR-QEYWKRMJSA-N 1 0 199.294 0.770 20 0 ACADRO C[C@H]([NH3+])CNc1ccnc(N(C)C)n1 82924389 486829939 /nfs/dbraw/zinc/82/99/39/486829939.db2.gz JQQZRKPAEVGTTN-ZETCQYMHSA-N 1 0 195.270 0.302 20 0 ACADRO NC(=[NH2+])NC[C@@H]1CCCC[C@H]1O 82998028 486830493 /nfs/dbraw/zinc/83/04/93/486830493.db2.gz UZUQFNKOZCKHSK-NKWVEPMBSA-N 1 0 171.244 0.021 20 0 ACADRO CC[C@H]([NH2+]CC(N)=O)C1CC1 83053929 486830617 /nfs/dbraw/zinc/83/06/17/486830617.db2.gz MPAVUHQYSNODBD-ZETCQYMHSA-N 1 0 156.229 0.250 20 0 ACADRO CC[C@@H]([NH2+]CC(N)=O)C1CC1 83053932 486830619 /nfs/dbraw/zinc/83/06/19/486830619.db2.gz MPAVUHQYSNODBD-SSDOTTSWSA-N 1 0 156.229 0.250 20 0 ACADRO CC[C@H](O)C[NH2+]CC[C@H](C)O 82996592 486830721 /nfs/dbraw/zinc/83/07/21/486830721.db2.gz MAZHBEMFSHZXHY-YUMQZZPRSA-N 1 0 161.245 0.118 20 0 ACADRO CC[C@@H](O)C[NH2+]CC[C@H](C)O 82996594 486830817 /nfs/dbraw/zinc/83/08/17/486830817.db2.gz MAZHBEMFSHZXHY-JGVFFNPUSA-N 1 0 161.245 0.118 20 0 ACADRO COCC[N@H+](C)CC(C)(C)OC 675200857 486831273 /nfs/dbraw/zinc/83/12/73/486831273.db2.gz YAJZBUZENFGAMF-UHFFFAOYSA-N 1 0 175.272 0.990 20 0 ACADRO COCCCCN1CC[NH2+][C@@H](C)C1 83063048 486831289 /nfs/dbraw/zinc/83/12/89/486831289.db2.gz QOTKNDDEYAPPAF-JTQLQIEISA-N 1 0 186.299 0.707 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)c1ccncc1F 83094332 486831318 /nfs/dbraw/zinc/83/13/18/486831318.db2.gz VIBGNBIIKNGZLI-ZCFIWIBFSA-N 1 0 197.213 0.298 20 0 ACADRO COCCCCN1CC[NH2+][C@H](C)C1 83063046 486831326 /nfs/dbraw/zinc/83/13/26/486831326.db2.gz QOTKNDDEYAPPAF-SNVBAGLBSA-N 1 0 186.299 0.707 20 0 ACADRO Cc1noc(CN2CC[NH2+][C@H](C)C2)n1 83063327 486831358 /nfs/dbraw/zinc/83/13/58/486831358.db2.gz WDRUXBPRSHWFAB-SSDOTTSWSA-N 1 0 196.254 0.172 20 0 ACADRO CC(C)CC[C@@H]([NH3+])C(N)=O 83144428 486831427 /nfs/dbraw/zinc/83/14/27/486831427.db2.gz INYCBYBXYUVQCZ-ZCFIWIBFSA-N 1 0 144.218 0.235 20 0 ACADRO COCCCCN1CC[NH2+]C[C@H]1C 83086997 486831465 /nfs/dbraw/zinc/83/14/65/486831465.db2.gz ZQWZHMXBLTUXTJ-SNVBAGLBSA-N 1 0 186.299 0.707 20 0 ACADRO Cc1ncccc1CN1CC[NH2+]CC1 83119916 486831474 /nfs/dbraw/zinc/83/14/74/486831474.db2.gz TVLVWXRCHCTFMD-UHFFFAOYSA-N 1 0 191.278 0.795 20 0 ACADRO C[C@H]1C[NH2+][C@H](C)CN1C(=O)C1CCC1 83118410 486831500 /nfs/dbraw/zinc/83/15/00/486831500.db2.gz MFCPXUZRCDLEHD-BDAKNGLRSA-N 1 0 196.294 0.995 20 0 ACADRO COCCCCN1CC[NH2+]C[C@@H]1C 83086999 486831529 /nfs/dbraw/zinc/83/15/29/486831529.db2.gz ZQWZHMXBLTUXTJ-JTQLQIEISA-N 1 0 186.299 0.707 20 0 ACADRO C[NH2+]CCNC(=O)c1ccncc1F 83094301 486831565 /nfs/dbraw/zinc/83/15/65/486831565.db2.gz FEVCDRNHHDELIM-UHFFFAOYSA-N 1 0 197.213 0.170 20 0 ACADRO C[C@@H]1CN(C(=O)C2CCC2)[C@H](C)C[NH2+]1 83118409 486831579 /nfs/dbraw/zinc/83/15/79/486831579.db2.gz MFCPXUZRCDLEHD-RKDXNWHRSA-N 1 0 196.294 0.995 20 0 ACADRO C[C@H]1CN(C(=O)C2CCC2)[C@@H](C)C[NH2+]1 83118412 486831598 /nfs/dbraw/zinc/83/15/98/486831598.db2.gz MFCPXUZRCDLEHD-IUCAKERBSA-N 1 0 196.294 0.995 20 0 ACADRO CN(CC[NH3+])C(=O)c1ccncc1F 83093951 486831629 /nfs/dbraw/zinc/83/16/29/486831629.db2.gz CRSRAFMLVQOFNO-UHFFFAOYSA-N 1 0 197.213 0.251 20 0 ACADRO C1C[C@H](NC2CCOCC2)C[NH2+]1 83119751 486831702 /nfs/dbraw/zinc/83/17/02/486831702.db2.gz WPZWHLUTEMILFA-VIFPVBQESA-N 1 0 170.256 0.117 20 0 ACADRO C1C[C@@H](NC2CCOCC2)C[NH2+]1 83119750 486831770 /nfs/dbraw/zinc/83/17/70/486831770.db2.gz WPZWHLUTEMILFA-SECBINFHSA-N 1 0 170.256 0.117 20 0 ACADRO Cc1noc(CN2CC[NH2+][C@@H](C)C2)n1 83063329 486831937 /nfs/dbraw/zinc/83/19/37/486831937.db2.gz WDRUXBPRSHWFAB-ZETCQYMHSA-N 1 0 196.254 0.172 20 0 ACADRO C[C@H]1CN(C(=O)C2CCC2)[C@H](C)C[NH2+]1 83118411 486831963 /nfs/dbraw/zinc/83/19/63/486831963.db2.gz MFCPXUZRCDLEHD-DTWKUNHWSA-N 1 0 196.294 0.995 20 0 ACADRO COCC[C@H](C)[N@@H+]1CCN[C@@H](C)C1 83084851 486832016 /nfs/dbraw/zinc/83/20/16/486832016.db2.gz UMOXGEOHMOYFTD-UWVGGRQHSA-N 1 0 186.299 0.705 20 0 ACADRO COCC[C@H](C)[N@@H+]1CCN[C@H](C)C1 83084850 486832140 /nfs/dbraw/zinc/83/21/40/486832140.db2.gz UMOXGEOHMOYFTD-ZJUUUORDSA-N 1 0 186.299 0.705 20 0 ACADRO CC(C)CC[C@H]([NH3+])C(N)=O 83144426 486832156 /nfs/dbraw/zinc/83/21/56/486832156.db2.gz INYCBYBXYUVQCZ-LURJTMIESA-N 1 0 144.218 0.235 20 0 ACADRO C[C@H]([NH3+])CNC(=O)c1ccncc1F 83094330 486832179 /nfs/dbraw/zinc/83/21/79/486832179.db2.gz VIBGNBIIKNGZLI-LURJTMIESA-N 1 0 197.213 0.298 20 0 ACADRO CC[C@H](CO)[NH2+]Cc1ccc(=O)[nH]c1 83342513 486832439 /nfs/dbraw/zinc/83/24/39/486832439.db2.gz QFXIYRAMJWZVPU-SECBINFHSA-N 1 0 196.250 0.235 20 0 ACADRO CC(C)[NH2+]Cc1ccc(=O)[nH]c1 83339828 486832443 /nfs/dbraw/zinc/83/24/43/486832443.db2.gz MCJJRTWYBJQCLQ-UHFFFAOYSA-N 1 0 166.224 0.873 20 0 ACADRO COCC[NH2+]Cc1ccc(=O)[nH]c1 83340687 486832445 /nfs/dbraw/zinc/83/24/45/486832445.db2.gz JNXGYVRYENFVLU-UHFFFAOYSA-N 1 0 182.223 0.111 20 0 ACADRO CCC[NH2+]Cc1ccc(=O)[nH]c1 83339827 486832461 /nfs/dbraw/zinc/83/24/61/486832461.db2.gz ALMIORMADMJCAS-UHFFFAOYSA-N 1 0 166.224 0.875 20 0 ACADRO CC(C)CO[C@H]1CC[N@H+](CCO)C1 675249780 486832500 /nfs/dbraw/zinc/83/25/00/486832500.db2.gz BTNDNHWWONXUFQ-JTQLQIEISA-N 1 0 187.283 0.726 20 0 ACADRO COC[C@H](C)[NH2+]Cc1ccc(=O)[nH]c1 83342515 486832527 /nfs/dbraw/zinc/83/25/27/486832527.db2.gz NGBBKPOHPUZNAP-QMMMGPOBSA-N 1 0 196.250 0.499 20 0 ACADRO CCCCCNC(=O)C1([NH3+])CC1 83340016 486832576 /nfs/dbraw/zinc/83/25/76/486832576.db2.gz CYPCOPCLEKESKQ-UHFFFAOYSA-N 1 0 170.256 0.784 20 0 ACADRO CC(C)CO[C@@H]1CC[N@H+](CCO)C1 675249782 486832651 /nfs/dbraw/zinc/83/26/51/486832651.db2.gz BTNDNHWWONXUFQ-SNVBAGLBSA-N 1 0 187.283 0.726 20 0 ACADRO COCCC[NH2+]Cc1ccc(=O)[nH]c1 83342511 486832677 /nfs/dbraw/zinc/83/26/77/486832677.db2.gz YSGJETUCMVCVET-UHFFFAOYSA-N 1 0 196.250 0.501 20 0 ACADRO CC(C)CCNC(=O)C1([NH3+])CC1 83340017 486832727 /nfs/dbraw/zinc/83/27/27/486832727.db2.gz CKWMSDYDYPWXOS-UHFFFAOYSA-N 1 0 170.256 0.640 20 0 ACADRO CCC(CC)CNC(=O)[C@H](C)[NH3+] 83340109 486832767 /nfs/dbraw/zinc/83/27/67/486832767.db2.gz BWRWVPLDXVXYNT-ZETCQYMHSA-N 1 0 172.272 0.886 20 0 ACADRO C[N@H+](CCO)C1CCC(CO)CC1 675276786 486832745 /nfs/dbraw/zinc/83/27/45/486832745.db2.gz NEYXLJJIHCAZCX-UHFFFAOYSA-N 1 0 187.283 0.462 20 0 ACADRO CC(C)(CO)[NH2+]Cc1ccc(=O)[nH]c1 83342514 486832861 /nfs/dbraw/zinc/83/28/61/486832861.db2.gz AWVVMHZKADXNEV-UHFFFAOYSA-N 1 0 196.250 0.235 20 0 ACADRO CCCCNC(=O)C1([NH3+])CC1 83339645 486833025 /nfs/dbraw/zinc/83/30/25/486833025.db2.gz UWOUDCRFQIBIEG-UHFFFAOYSA-N 1 0 156.229 0.394 20 0 ACADRO Cc1cc(C)cc(CNC(=O)C[NH3+])c1 83341789 486833149 /nfs/dbraw/zinc/83/31/49/486833149.db2.gz CEPLGLRXXPPCPU-UHFFFAOYSA-N 1 0 192.262 0.878 20 0 ACADRO COC[C@@H](C)[NH2+]Cc1ccc(=O)[nH]c1 83342516 486833189 /nfs/dbraw/zinc/83/31/89/486833189.db2.gz NGBBKPOHPUZNAP-MRVPVSSYSA-N 1 0 196.250 0.499 20 0 ACADRO O=c1ccc(C[NH2+]C2CC2)c[nH]1 83339769 486833200 /nfs/dbraw/zinc/83/32/00/486833200.db2.gz HHAWZJAATGPBNW-UHFFFAOYSA-N 1 0 164.208 0.627 20 0 ACADRO CCC(CC)CNC(=O)C[NH3+] 83339682 486833207 /nfs/dbraw/zinc/83/32/07/486833207.db2.gz VEFVHNQOCHGYDK-UHFFFAOYSA-N 1 0 158.245 0.498 20 0 ACADRO CCCCCNC(=O)[C@@H]([NH3+])COC 83341378 486833294 /nfs/dbraw/zinc/83/32/94/486833294.db2.gz RFRYSYQZJQGGTR-QMMMGPOBSA-N 1 0 188.271 0.267 20 0 ACADRO COc1ccc(C[NH2+]CCO)c(F)c1 83343155 486833326 /nfs/dbraw/zinc/83/33/26/486833326.db2.gz XAHLVSSIMOOIQU-UHFFFAOYSA-N 1 0 199.225 0.916 20 0 ACADRO COC[C@H](NC(=O)[C@H](C)[NH3+])C(C)C 83398982 486833725 /nfs/dbraw/zinc/83/37/25/486833725.db2.gz BXDQNSQODYDKQF-YUMQZZPRSA-N 1 0 188.271 0.121 20 0 ACADRO COC[C@H](NC(=O)CC[NH3+])C(C)C 83398538 486833632 /nfs/dbraw/zinc/83/36/32/486833632.db2.gz NVNVROYJSNUUTH-QMMMGPOBSA-N 1 0 188.271 0.122 20 0 ACADRO COC[C@H](NC(=O)[C@@H](C)[NH3+])C(C)C 83409518 486833820 /nfs/dbraw/zinc/83/38/20/486833820.db2.gz BXDQNSQODYDKQF-SFYZADRCSA-N 1 0 188.271 0.121 20 0 ACADRO COC[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C 83398985 486833946 /nfs/dbraw/zinc/83/39/46/486833946.db2.gz BXDQNSQODYDKQF-JGVFFNPUSA-N 1 0 188.271 0.121 20 0 ACADRO COC[C@@H](NC(=O)CC[NH3+])C(C)C 83398535 486834040 /nfs/dbraw/zinc/83/40/40/486834040.db2.gz NVNVROYJSNUUTH-MRVPVSSYSA-N 1 0 188.271 0.122 20 0 ACADRO COC[C@@H]([NH2+]CCC(N)=O)C(C)C 83399873 486834097 /nfs/dbraw/zinc/83/40/97/486834097.db2.gz PZVHDSGJXFODHD-MRVPVSSYSA-N 1 0 188.271 0.122 20 0 ACADRO COC[C@@H](NC(=O)[C@@H](C)[NH3+])C(C)C 83409522 486834377 /nfs/dbraw/zinc/83/43/77/486834377.db2.gz BXDQNSQODYDKQF-HTQZYQBOSA-N 1 0 188.271 0.121 20 0 ACADRO COC[C@H]([NH2+]CCC(N)=O)C(C)C 83399875 486834406 /nfs/dbraw/zinc/83/44/06/486834406.db2.gz PZVHDSGJXFODHD-QMMMGPOBSA-N 1 0 188.271 0.122 20 0 ACADRO CC1(O)CC[NH+](CC2(C)COC2)CC1 675314010 486834799 /nfs/dbraw/zinc/83/47/99/486834799.db2.gz GAXGXZVEHIVFOX-UHFFFAOYSA-N 1 0 199.294 0.870 20 0 ACADRO CCCC[N@@H+]1CCC[C@@H]1C(N)=O 83428521 486835197 /nfs/dbraw/zinc/83/51/97/486835197.db2.gz DUWFKLLOEYCHRL-MRVPVSSYSA-N 1 0 170.256 0.736 20 0 ACADRO C[N@@H+]1CC[C@H](C(=O)NC2CC=CC2)C1 675398136 486835433 /nfs/dbraw/zinc/83/54/33/486835433.db2.gz YKJPHMXDJGDPJZ-VIFPVBQESA-N 1 0 194.278 0.773 20 0 ACADRO C[NH+](C)CCNC(=O)[C@@H]1CC12CCC2 675358769 486835449 /nfs/dbraw/zinc/83/54/49/486835449.db2.gz PIWRJVFQFCRZTQ-VIFPVBQESA-N 1 0 196.294 0.854 20 0 ACADRO CC[C@@H](O)C[NH2+]CC1(O)CCCC1 83466240 486835506 /nfs/dbraw/zinc/83/55/06/486835506.db2.gz GGONBWUEFZRBSO-SECBINFHSA-N 1 0 187.283 0.652 20 0 ACADRO C[N@@H+]1CCC[C@H]1C(=O)NC1CC=CC1 675370112 486835534 /nfs/dbraw/zinc/83/55/34/486835534.db2.gz ZNIDQPILRVKUCJ-JTQLQIEISA-N 1 0 194.278 0.915 20 0 ACADRO C[NH+](C)CCNC(=O)[C@H]1CC12CCC2 675358764 486835556 /nfs/dbraw/zinc/83/55/56/486835556.db2.gz PIWRJVFQFCRZTQ-SECBINFHSA-N 1 0 196.294 0.854 20 0 ACADRO C[N@@H+]1CC[C@@H](C(=O)NC2CC=CC2)C1 675398135 486835631 /nfs/dbraw/zinc/83/56/31/486835631.db2.gz YKJPHMXDJGDPJZ-SECBINFHSA-N 1 0 194.278 0.773 20 0 ACADRO CC[C@@H](O)C[NH2+]CC(C)(C)O 83464932 486835704 /nfs/dbraw/zinc/83/57/04/486835704.db2.gz DRBSJHHBZFDWMM-SSDOTTSWSA-N 1 0 161.245 0.118 20 0 ACADRO C[N@@H+]1CCC[C@@H]1C(=O)NC1CC=CC1 675370113 486835715 /nfs/dbraw/zinc/83/57/15/486835715.db2.gz ZNIDQPILRVKUCJ-SNVBAGLBSA-N 1 0 194.278 0.915 20 0 ACADRO CC[C@H](O)C[NH2+]CC1(O)CCCC1 83466239 486835717 /nfs/dbraw/zinc/83/57/17/486835717.db2.gz GGONBWUEFZRBSO-VIFPVBQESA-N 1 0 187.283 0.652 20 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CC[C@H]([NH2+]C1CNC1)C(C)C 84418566 486861348 /nfs/dbraw/zinc/86/13/48/486861348.db2.gz ZHPMDJQUSMUXTD-VIFPVBQESA-N 1 0 156.273 0.982 20 0 ACADRO C[C@@H](CC1CC1)[NH2+]C1CNC1 84418876 486861578 /nfs/dbraw/zinc/86/15/78/486861578.db2.gz RWJSWWTXFFITKP-ZETCQYMHSA-N 1 0 154.257 0.736 20 0 ACADRO CC(=O)CN1CCC[C@H]([NH+](C)C)C1 84420207 486861619 /nfs/dbraw/zinc/86/16/19/486861619.db2.gz WTFPQLCTWAQDQW-JTQLQIEISA-N 1 0 184.283 0.601 20 0 ACADRO CC[C@H](C)[C@H](C)[NH2+]C1CNC1 84418562 486861632 /nfs/dbraw/zinc/86/16/32/486861632.db2.gz RDXQXGBNIBEYAM-YUMQZZPRSA-N 1 0 156.273 0.982 20 0 ACADRO CN1CC[NH+](CC2=CCCOC2)CC1 676412602 486861934 /nfs/dbraw/zinc/86/19/34/486861934.db2.gz RRYHVIJKSMWOGQ-UHFFFAOYSA-N 1 0 196.294 0.581 20 0 ACADRO CN(CCC[NH3+])C(=O)c1ccc[nH]1 84446827 486861953 /nfs/dbraw/zinc/86/19/53/486861953.db2.gz ABVIQEUKXKMUSX-UHFFFAOYSA-N 1 0 181.239 0.436 20 0 ACADRO CCCCC(=O)N1CC[C@H]([NH2+]C)C1 84448716 486861991 /nfs/dbraw/zinc/86/19/91/486861991.db2.gz 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/nfs/dbraw/zinc/86/57/02/486865702.db2.gz OIMZCYJCOUGAJW-UHFFFAOYSA-N 1 0 164.212 0.169 20 0 ACADRO CN(CC[NH+](C)C)c1ncc(F)cn1 676565333 486865738 /nfs/dbraw/zinc/86/57/38/486865738.db2.gz ZPNTYVNAFWLBKC-UHFFFAOYSA-N 1 0 198.245 0.614 20 0 ACADRO CCc1cc(NC2C[NH2+]C2)ncn1 85256828 486865870 /nfs/dbraw/zinc/86/58/70/486865870.db2.gz SQCLDOXCWAMLOF-UHFFFAOYSA-N 1 0 178.239 0.423 20 0 ACADRO CN(Cc1cncn1C)[C@@H]1CC[NH2+]C1 85170806 486865888 /nfs/dbraw/zinc/86/58/88/486865888.db2.gz LEXJUMJRSLYTPY-SECBINFHSA-N 1 0 194.282 0.214 20 0 ACADRO CC(C)n1cncc1C[NH2+]C[C@H](C)O 85187846 486865949 /nfs/dbraw/zinc/86/59/49/486865949.db2.gz MMOOSNXFEXFETO-VIFPVBQESA-N 1 0 197.282 0.934 20 0 ACADRO CC(C)n1cncc1C[NH2+]CCO 85187797 486865966 /nfs/dbraw/zinc/86/59/66/486865966.db2.gz MMAQKHWOOADEAT-UHFFFAOYSA-N 1 0 183.255 0.546 20 0 ACADRO C[C@@H](O)C[N@H+](C)Cc1cncn1C 85191932 486865997 /nfs/dbraw/zinc/86/59/97/486865997.db2.gz XWPNXMQZWOKUAH-MRVPVSSYSA-N 1 0 183.255 0.233 20 0 ACADRO CC[NH2+]Cc1cn([C@@H]2CCOC2)nn1 85272862 486866316 /nfs/dbraw/zinc/86/63/16/486866316.db2.gz OQQRZUKMUBXPRQ-SECBINFHSA-N 1 0 196.254 0.349 20 0 ACADRO CC[NH2+]Cc1cn([C@@H](C)COC)nn1 85273052 486866374 /nfs/dbraw/zinc/86/63/74/486866374.db2.gz ABQCKVDPPRSBPW-QMMMGPOBSA-N 1 0 198.270 0.595 20 0 ACADRO CCCCn1cc(C[NH2+]C)nn1 85272473 486866448 /nfs/dbraw/zinc/86/64/48/486866448.db2.gz JAGQVVHJEKXLBZ-UHFFFAOYSA-N 1 0 168.244 0.798 20 0 ACADRO CCCn1cc(C[NH2+]C)nn1 85272761 486866462 /nfs/dbraw/zinc/86/64/62/486866462.db2.gz FXLAHCLQNTYZOT-UHFFFAOYSA-N 1 0 154.217 0.408 20 0 ACADRO C[NH2+]Cc1cn(CCCOC)nn1 85272746 486866480 /nfs/dbraw/zinc/86/64/80/486866480.db2.gz OCKOPVFISHDQKG-UHFFFAOYSA-N 1 0 184.243 0.034 20 0 ACADRO CCOCCCn1cc(C[NH2+]C)nn1 85272791 486866490 /nfs/dbraw/zinc/86/64/90/486866490.db2.gz CXZPQDZGNVRTRM-UHFFFAOYSA-N 1 0 198.270 0.424 20 0 ACADRO CC[C@H](C)n1cc(C[NH2+]C)nn1 85272706 486866573 /nfs/dbraw/zinc/86/65/73/486866573.db2.gz YXVMEODVNNVVPO-ZETCQYMHSA-N 1 0 168.244 0.969 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RUFBFYCTCMZITI-UHFFFAOYSA-N 1 0 194.160 0.560 20 0 ACADRO C[NH2+]Cc1cn(CC2CC2)nn1 85272479 486866750 /nfs/dbraw/zinc/86/67/50/486866750.db2.gz JQBNFJZQOVWULL-UHFFFAOYSA-N 1 0 166.228 0.408 20 0 ACADRO CCCn1cc(C[NH2+]CC)nn1 85273036 486866761 /nfs/dbraw/zinc/86/67/61/486866761.db2.gz SJAOPGTTZWKYPO-UHFFFAOYSA-N 1 0 168.244 0.798 20 0 ACADRO CCn1ccnc1CN(C)C1C[NH2+]C1 85258337 486866794 /nfs/dbraw/zinc/86/67/94/486866794.db2.gz WBMZIRBAGIXFSU-UHFFFAOYSA-N 1 0 194.282 0.307 20 0 ACADRO C[NH2+]Cc1cn(CCC2CC2)nn1 85272660 486866815 /nfs/dbraw/zinc/86/68/15/486866815.db2.gz VFFSFJJCDTUWOG-UHFFFAOYSA-N 1 0 180.255 0.798 20 0 ACADRO C[NH2+]Cc1cn(CC2CCC2)nn1 85272502 486866831 /nfs/dbraw/zinc/86/68/31/486866831.db2.gz SQIBWTLUJNHSCG-UHFFFAOYSA-N 1 0 180.255 0.798 20 0 ACADRO CNC(=O)C[NH+](CC1CC1)CC1CC1 676701966 486866843 /nfs/dbraw/zinc/86/68/43/486866843.db2.gz NJGQTCSSAOPDGT-UHFFFAOYSA-N 1 0 196.294 0.854 20 0 ACADRO CC[NH2+]Cc1cn(C[C@H](O)CC)nn1 85273050 486866844 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486902788 /nfs/dbraw/zinc/90/27/88/486902788.db2.gz NHUCIGSMUXWUCP-DTWKUNHWSA-N 1 0 198.266 0.034 20 0 ACADRO O=C1C[C@@H]([NH2+][C@H]2CCOC2)CCCN1 87785531 486902792 /nfs/dbraw/zinc/90/27/92/486902792.db2.gz MMEXAVRULHZIPI-IUCAKERBSA-N 1 0 198.266 0.034 20 0 ACADRO [NH3+]C1(C(=O)N[C@H]2CCOC2)CCCC1 87785211 486902796 /nfs/dbraw/zinc/90/27/96/486902796.db2.gz ZRPRNACUJCIICB-QMMMGPOBSA-N 1 0 198.266 0.163 20 0 ACADRO [NH3+]C1(CC(=O)N[C@H]2CCOC2)CCC1 87785365 486902800 /nfs/dbraw/zinc/90/28/00/486902800.db2.gz OVXKNVWULHJXRX-QMMMGPOBSA-N 1 0 198.266 0.163 20 0 ACADRO C1C[C@@H]([NH2+][C@@H]2CCOC2)CO1 87784960 486902816 /nfs/dbraw/zinc/90/28/16/486902816.db2.gz RVWSXHKFATVVLI-HTQZYQBOSA-N 1 0 157.213 0.154 20 0 ACADRO [NH3+]C1(C(=O)N[C@@H]2CCOC2)CCCC1 87785209 486902831 /nfs/dbraw/zinc/90/28/31/486902831.db2.gz ZRPRNACUJCIICB-MRVPVSSYSA-N 1 0 198.266 0.163 20 0 ACADRO O=C(C[C@@H]1CCC[NH2+]1)N[C@@H]1CCOC1 87785415 486902836 /nfs/dbraw/zinc/90/28/36/486902836.db2.gz XAWZUUSSKMGAJX-DTWKUNHWSA-N 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CCNC(=O)N[C@@H](C)C[C@H](C)[NH3+] 165694348 486993551 /nfs/dbraw/zinc/99/35/51/486993551.db2.gz TXIVOCOZEUYRGY-BQBZGAKWSA-N 1 0 173.260 0.431 20 0 ACADRO CCNC(=O)N[C@H](C)C[C@@H](C)[NH3+] 165694226 486993601 /nfs/dbraw/zinc/99/36/01/486993601.db2.gz TXIVOCOZEUYRGY-RNFRBKRXSA-N 1 0 173.260 0.431 20 0 ACADRO CCN(C)C(=O)N[C@@H](C)C[C@H](C)[NH3+] 165695264 486993616 /nfs/dbraw/zinc/99/36/16/486993616.db2.gz NDIKZVZLAZTEPT-YUMQZZPRSA-N 1 0 187.287 0.774 20 0 ACADRO CO[C@H](C)C(=O)N[C@H](C)C[C@@H](C)[NH3+] 165678676 486993645 /nfs/dbraw/zinc/99/36/45/486993645.db2.gz BBGGEXFMTIBVAS-BWZBUEFSSA-N 1 0 188.271 0.263 20 0 ACADRO CC(C)NC(=O)N[C@H](C)C[C@H](C)[NH3+] 165698967 486993649 /nfs/dbraw/zinc/99/36/49/486993649.db2.gz XSBNSIQQVUUJBX-JGVFFNPUSA-N 1 0 187.287 0.820 20 0 ACADRO CCS(=O)(=O)N[C@H](C)C[C@@H](C)[NH3+] 165704109 486993692 /nfs/dbraw/zinc/99/36/92/486993692.db2.gz MMCGDOFMSKBBJU-RNFRBKRXSA-N 1 0 194.300 0.052 20 0 ACADRO CO[C@H](C)C(=O)N[C@@H](C)C[C@H](C)[NH3+] 165678810 486993763 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ACADRO CC[NH2+]CCNC(=O)CC1CCC1 226241553 487046479 /nfs/dbraw/zinc/04/64/79/487046479.db2.gz FMJRSDIDZOBOGF-UHFFFAOYSA-N 1 0 184.283 0.902 20 0 ACADRO CC[C@@H](O)C[NH2+][C@@H]1CCCC[C@H]1O 226237927 487046489 /nfs/dbraw/zinc/04/64/89/487046489.db2.gz DDJIDJHBKYXFIT-OPRDCNLKSA-N 1 0 187.283 0.650 20 0 ACADRO CC[C@H](O)C[NH2+][C@@H]1CCCC[C@H]1O 226237938 487046506 /nfs/dbraw/zinc/04/65/06/487046506.db2.gz DDJIDJHBKYXFIT-IVZWLZJFSA-N 1 0 187.283 0.650 20 0 ACADRO C[NH2+]CCNC(=O)CC1CCC1 226240407 487046520 /nfs/dbraw/zinc/04/65/20/487046520.db2.gz MXNICDHJQKOOOH-UHFFFAOYSA-N 1 0 170.256 0.512 20 0 ACADRO C[C@@H](CO)C[NH2+][C@@H]1CCCC[C@H]1O 226231522 487046559 /nfs/dbraw/zinc/04/65/59/487046559.db2.gz JZRDGKDTMQVBQW-OPRDCNLKSA-N 1 0 187.283 0.508 20 0 ACADRO CCCOCC(=O)NC(C)(C)C[NH3+] 226244678 487046580 /nfs/dbraw/zinc/04/65/80/487046580.db2.gz TTZDSXDKNUTKME-UHFFFAOYSA-N 1 0 188.271 0.267 20 0 ACADRO CCCOCC(=O)NCC[NH2+]CC 226241635 487046680 /nfs/dbraw/zinc/04/66/80/487046680.db2.gz GRJVOFOKQDFVEY-UHFFFAOYSA-N 1 0 188.271 0.139 20 0 ACADRO COC[C@@H](C)[NH2+][C@@H]1CCC[C@H]1O 226259336 487046706 /nfs/dbraw/zinc/04/67/06/487046706.db2.gz SEQRXMFSPHTWMV-IWSPIJDZSA-N 1 0 173.256 0.524 20 0 ACADRO CN(C(=O)CC1CCC1)[C@@H]1CC[NH2+]C1 226249440 487046711 /nfs/dbraw/zinc/04/67/11/487046711.db2.gz AKNHKGSXFXRXFH-SNVBAGLBSA-N 1 0 196.294 0.997 20 0 ACADRO CC[N@H+](CCO)[C@@H]1CCCC[C@H]1O 226241114 487046719 /nfs/dbraw/zinc/04/67/19/487046719.db2.gz FQKILLBDILYGSP-NXEZZACHSA-N 1 0 187.283 0.604 20 0 ACADRO C[C@H](C[NH3+])N(C)C(=O)CC1CCC1 226259945 487046733 /nfs/dbraw/zinc/04/67/33/487046733.db2.gz KJLNYADLPPRZNJ-MRVPVSSYSA-N 1 0 184.283 0.982 20 0 ACADRO CCCOCC(=O)NCCC[NH2+]C 226182807 487046785 /nfs/dbraw/zinc/04/67/85/487046785.db2.gz HFJYHXDJEMOYBV-UHFFFAOYSA-N 1 0 188.271 0.139 20 0 ACADRO CCCOCC(=O)N(C)[C@H](C)C[NH3+] 226260173 487046796 /nfs/dbraw/zinc/04/67/96/487046796.db2.gz UZVYCOUJRLWOMB-MRVPVSSYSA-N 1 0 188.271 0.219 20 0 ACADRO O[C@H](C[NH2+][C@@H]1CCCC[C@H]1O)C1CC1 226230120 487046812 /nfs/dbraw/zinc/04/68/12/487046812.db2.gz UJTBTJRRDHHONQ-GMTAPVOTSA-N 1 0 199.294 0.650 20 0 ACADRO COCC[N@H+](C)CC[C@H]1CCOC1 682150169 487046827 /nfs/dbraw/zinc/04/68/27/487046827.db2.gz ATZJCNMBEPENGP-JTQLQIEISA-N 1 0 187.283 0.991 20 0 ACADRO C[C@H](CO)C[NH2+][C@@H]1CCCC[C@H]1O 226231530 487046854 /nfs/dbraw/zinc/04/68/54/487046854.db2.gz JZRDGKDTMQVBQW-IVZWLZJFSA-N 1 0 187.283 0.508 20 0 ACADRO CCCOCC(=O)N(C)[C@@H](C)C[NH3+] 226260163 487046859 /nfs/dbraw/zinc/04/68/59/487046859.db2.gz UZVYCOUJRLWOMB-QMMMGPOBSA-N 1 0 188.271 0.219 20 0 ACADRO C[NH2+]CCCNC(=O)CC1CCC1 226182739 487046865 /nfs/dbraw/zinc/04/68/65/487046865.db2.gz RFPWMRLLANBDHK-UHFFFAOYSA-N 1 0 184.283 0.902 20 0 ACADRO O[C@@H]1CCC[N@@H+]([C@@H]2CCCC[C@H]2O)C1 226242151 487046877 /nfs/dbraw/zinc/04/68/77/487046877.db2.gz WFCKQSHYGSOQDA-GMTAPVOTSA-N 1 0 199.294 0.747 20 0 ACADRO COCC[N@H+](C)CC[C@@H]1CCOC1 682150170 487046899 /nfs/dbraw/zinc/04/68/99/487046899.db2.gz ATZJCNMBEPENGP-SNVBAGLBSA-N 1 0 187.283 0.991 20 0 ACADRO C[C@@H](O)C[N@H+](C)[C@@H]1CCCC[C@H]1O 226246005 487046941 /nfs/dbraw/zinc/04/69/41/487046941.db2.gz LBBDHDUCXMDVBE-OPRDCNLKSA-N 1 0 187.283 0.603 20 0 ACADRO CC[C@H](CO)[NH2+][C@@H]1CCCC[C@H]1O 226225955 487046959 /nfs/dbraw/zinc/04/69/59/487046959.db2.gz FMPBLSQULUYTQA-OPRDCNLKSA-N 1 0 187.283 0.650 20 0 ACADRO CC[C@@H](CO)[NH2+][C@@H]1CCCC[C@H]1O 226225945 487047097 /nfs/dbraw/zinc/04/70/97/487047097.db2.gz FMPBLSQULUYTQA-IVZWLZJFSA-N 1 0 187.283 0.650 20 0 ACADRO COC[C@H](C)[NH2+][C@@H]1CCC[C@H]1O 226259345 487047144 /nfs/dbraw/zinc/04/71/44/487047144.db2.gz SEQRXMFSPHTWMV-DJLDLDEBSA-N 1 0 173.256 0.524 20 0 ACADRO CN(C(=O)CC1CCC1)[C@H]1CC[NH2+]C1 226249447 487047155 /nfs/dbraw/zinc/04/71/55/487047155.db2.gz AKNHKGSXFXRXFH-JTQLQIEISA-N 1 0 196.294 0.997 20 0 ACADRO C[C@H]([NH2+][C@@H]1CCC[C@H]1O)[C@H]1CCOC1 226275134 487047659 /nfs/dbraw/zinc/04/76/59/487047659.db2.gz LRJTVDXSJMUMEM-UKKRHICBSA-N 1 0 199.294 0.914 20 0 ACADRO C[C@H](CO)[C@H](C)[NH2+][C@@H]1CCC[C@H]1O 226273807 487047666 /nfs/dbraw/zinc/04/76/66/487047666.db2.gz WBKINLOZIWMBTG-UTINFBMNSA-N 1 0 187.283 0.506 20 0 ACADRO CC[C@H](O)C[NH2+][C@H]1CCC[C@@H]1O 226274505 487047724 /nfs/dbraw/zinc/04/77/24/487047724.db2.gz VYRHDHXASPWPDZ-CIUDSAMLSA-N 1 0 173.256 0.260 20 0 ACADRO COC[C@@H](C)C[NH2+][C@@H]1CCC[C@H]1O 226265374 487047811 /nfs/dbraw/zinc/04/78/11/487047811.db2.gz VNHVFIFRAJJOHL-IVZWLZJFSA-N 1 0 187.283 0.772 20 0 ACADRO C[C@H]([NH2+][C@@H]1CCC[C@H]1O)[C@@H](C)CO 226273800 487047929 /nfs/dbraw/zinc/04/79/29/487047929.db2.gz WBKINLOZIWMBTG-AXTSPUMRSA-N 1 0 187.283 0.506 20 0 ACADRO CCCOCC(=O)NCC(C)(C)[NH3+] 226278441 487047941 /nfs/dbraw/zinc/04/79/41/487047941.db2.gz SVEWVRZEAGLPEK-UHFFFAOYSA-N 1 0 188.271 0.267 20 0 ACADRO CC[C@@H](O)C[NH2+][C@@H]1CCC[C@H]1O 226274514 487047947 /nfs/dbraw/zinc/04/79/47/487047947.db2.gz VYRHDHXASPWPDZ-IWSPIJDZSA-N 1 0 173.256 0.260 20 0 ACADRO CC[C@@H](COC)[NH2+][C@@H]1CCC[C@H]1O 226267935 487047977 /nfs/dbraw/zinc/04/79/77/487047977.db2.gz GJTYHGCNDOTPME-IVZWLZJFSA-N 1 0 187.283 0.914 20 0 ACADRO C[C@H]([NH2+][C@@H]1CCC[C@H]1O)[C@@H]1CCOC1 226275128 487047985 /nfs/dbraw/zinc/04/79/85/487047985.db2.gz LRJTVDXSJMUMEM-LNFKQOIKSA-N 1 0 199.294 0.914 20 0 ACADRO C[C@@H](O)C[N@H+](C)[C@@H]1CCC[C@H]1O 226284136 487047988 /nfs/dbraw/zinc/04/79/88/487047988.db2.gz LWJCPAOVQYUNTJ-IWSPIJDZSA-N 1 0 173.256 0.212 20 0 ACADRO C[C@H](CO)[C@@H](C)[NH2+][C@@H]1CCC[C@H]1O 226273792 487047997 /nfs/dbraw/zinc/04/79/97/487047997.db2.gz WBKINLOZIWMBTG-ZYUZMQFOSA-N 1 0 187.283 0.506 20 0 ACADRO COCC[C@H](C)[NH2+][C@@H]1CCC[C@H]1O 226268399 487048001 /nfs/dbraw/zinc/04/80/01/487048001.db2.gz SRTHEDZOACJICN-IVZWLZJFSA-N 1 0 187.283 0.914 20 0 ACADRO COC[C@H](C)C[NH2+][C@@H]1CCC[C@H]1O 226265386 487048019 /nfs/dbraw/zinc/04/80/19/487048019.db2.gz VNHVFIFRAJJOHL-OPRDCNLKSA-N 1 0 187.283 0.772 20 0 ACADRO CCOC[C@@H](C)[NH2+][C@@H]1CCC[C@H]1O 226265062 487048031 /nfs/dbraw/zinc/04/80/31/487048031.db2.gz MSPKQHHHICFEKS-OPRDCNLKSA-N 1 0 187.283 0.914 20 0 ACADRO C[C@@H]([NH2+][C@H]1CCC[C@@H]1O)[C@H]1CCOC1 226275108 487048036 /nfs/dbraw/zinc/04/80/36/487048036.db2.gz LRJTVDXSJMUMEM-RCWTZXSCSA-N 1 0 199.294 0.914 20 0 ACADRO CC[C@H](O)C[NH2+][C@@H]1CCC[C@H]1O 226274517 487048065 /nfs/dbraw/zinc/04/80/65/487048065.db2.gz VYRHDHXASPWPDZ-DJLDLDEBSA-N 1 0 173.256 0.260 20 0 ACADRO COCC[C@@H](C)[NH2+][C@@H]1CCC[C@H]1O 226268386 487048069 /nfs/dbraw/zinc/04/80/69/487048069.db2.gz SRTHEDZOACJICN-OPRDCNLKSA-N 1 0 187.283 0.914 20 0 ACADRO C[C@@H](CO)[C@@H](C)[NH2+][C@@H]1CCC[C@H]1O 226273785 487048115 /nfs/dbraw/zinc/04/81/15/487048115.db2.gz WBKINLOZIWMBTG-SGIHWFKDSA-N 1 0 187.283 0.506 20 0 ACADRO CC[C@H](COC)[NH2+][C@@H]1CCC[C@H]1O 226267943 487048118 /nfs/dbraw/zinc/04/81/18/487048118.db2.gz GJTYHGCNDOTPME-OPRDCNLKSA-N 1 0 187.283 0.914 20 0 ACADRO C[C@H]([NH2+][C@H]1CCC[C@@H]1O)[C@H]1CCOC1 226275117 487048150 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170.256 0.496 20 0 ACADRO COC[C@@H]1CCCN(C[C@@H](C)[NH3+])C1 226317319 487048596 /nfs/dbraw/zinc/04/85/96/487048596.db2.gz CWGHPRJBNPGJRM-NXEZZACHSA-N 1 0 186.299 0.692 20 0 ACADRO CC[C@@H]1C[C@H]1NC(=O)CCC[NH2+]C 226349365 487048705 /nfs/dbraw/zinc/04/87/05/487048705.db2.gz NDZHICBMWOBFSU-RKDXNWHRSA-N 1 0 184.283 0.901 20 0 ACADRO CCC1(CNC(=O)C[NH2+]C)CC1 226343608 487048730 /nfs/dbraw/zinc/04/87/30/487048730.db2.gz KNLNPZVHMRJBEJ-UHFFFAOYSA-N 1 0 170.256 0.512 20 0 ACADRO COC[C@H]1CCCN(C[C@@H](C)[NH3+])C1 226317323 487048788 /nfs/dbraw/zinc/04/87/88/487048788.db2.gz CWGHPRJBNPGJRM-ZJUUUORDSA-N 1 0 186.299 0.692 20 0 ACADRO C[C@H]([NH3+])CC(=O)NC[C@H]1C[C@@H]1C 226313192 487048816 /nfs/dbraw/zinc/04/88/16/487048816.db2.gz QHRXUHCKYURHRF-BIIVOSGPSA-N 1 0 170.256 0.496 20 0 ACADRO CN1CC[NH+](C[C@H]2CCOC2)CC1 226318308 487048821 /nfs/dbraw/zinc/04/88/21/487048821.db2.gz WMLKGVTXOYISKH-SNVBAGLBSA-N 1 0 184.283 0.270 20 0 ACADRO C[C@H]1C[C@@H]1C(=O)N1CC[C@@H](C)[C@@H]([NH3+])C1 226300024 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C[C@H](O)CC[NH2+][C@H](C)c1ccncn1 395945914 487273699 /nfs/dbraw/zinc/27/36/99/487273699.db2.gz WVQQKASGCYPVHD-DTWKUNHWSA-N 1 0 195.266 0.898 20 0 ACADRO CC[C@@H](O)C[NH2+][C@@H](C)c1ccncn1 396055797 487273676 /nfs/dbraw/zinc/27/36/76/487273676.db2.gz WCTXRHCQCNWWGP-DTWKUNHWSA-N 1 0 195.266 0.898 20 0 ACADRO CC[C@@H](O)C[NH2+][C@H](C)c1ccncn1 396055799 487273800 /nfs/dbraw/zinc/27/38/00/487273800.db2.gz WCTXRHCQCNWWGP-RKDXNWHRSA-N 1 0 195.266 0.898 20 0 ACADRO CC[NH+](CC)CC[C@H]1CCNC1=O 395817485 487273817 /nfs/dbraw/zinc/27/38/17/487273817.db2.gz OCOOOQZYTSTIKY-SECBINFHSA-N 1 0 184.283 0.854 20 0 ACADRO CC[NH+](CC)CC[C@@H]1CCNC1=O 395817486 487274041 /nfs/dbraw/zinc/27/40/41/487274041.db2.gz OCOOOQZYTSTIKY-VIFPVBQESA-N 1 0 184.283 0.854 20 0 ACADRO C[C@H](O)CC[NH2+][C@@H](C)c1ccncn1 395945916 487274248 /nfs/dbraw/zinc/27/42/48/487274248.db2.gz WVQQKASGCYPVHD-IUCAKERBSA-N 1 0 195.266 0.898 20 0 ACADRO C[C@@H](CCO)[NH2+][C@H]1COC(C)(C)C1 396807620 487274585 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0.914 20 0 ACADRO C[C@H](CCO)[NH2+][C@@H]1COC(C)(C)C1 396807617 487274813 /nfs/dbraw/zinc/27/48/13/487274813.db2.gz MOCFRNXWOOVLEE-BDAKNGLRSA-N 1 0 187.283 0.914 20 0 ACADRO COCC[N@H+](C)CCC1(O)CCC1 396790194 487274852 /nfs/dbraw/zinc/27/48/52/487274852.db2.gz QZNBQWJXBZXHRH-UHFFFAOYSA-N 1 0 187.283 0.870 20 0 ACADRO CC[C@H](O)C[NH2+][C@@H]1COC(C)(C)C1 396526900 487274968 /nfs/dbraw/zinc/27/49/68/487274968.db2.gz FPGXTUUPRBSWLV-IUCAKERBSA-N 1 0 187.283 0.914 20 0 ACADRO C[C@H](CCO)[NH2+][C@H]1COC(C)(C)C1 396807623 487275129 /nfs/dbraw/zinc/27/51/29/487275129.db2.gz MOCFRNXWOOVLEE-RKDXNWHRSA-N 1 0 187.283 0.914 20 0 ACADRO CC[C@H](CO)[NH2+][C@@H]1COC(C)(C)C1 396793131 487275163 /nfs/dbraw/zinc/27/51/63/487275163.db2.gz CAGHDFJIWFHXGL-BDAKNGLRSA-N 1 0 187.283 0.914 20 0 ACADRO CC[C@@H](O)C[NH2+][C@@H]1COC(C)(C)C1 396526898 487275182 /nfs/dbraw/zinc/27/51/82/487275182.db2.gz FPGXTUUPRBSWLV-DTWKUNHWSA-N 1 0 187.283 0.914 20 0 ACADRO CN(C)CC[NH2+][C@H]1COC(C)(C)C1 396792228 487275221 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0.775 20 0 ACADRO CCC[C@@H](C)NC(=O)NCC[NH2+]C 668540653 487363954 /nfs/dbraw/zinc/36/39/54/487363954.db2.gz BAPVAAWDLSQAQY-MRVPVSSYSA-N 1 0 187.287 0.694 20 0 ACADRO CCC[C@H](C)NC(=O)N1CC[C@H]([NH3+])C1 668541005 487363959 /nfs/dbraw/zinc/36/39/59/487363959.db2.gz IJGDVVXSNGMQBP-IUCAKERBSA-N 1 0 199.298 0.918 20 0 ACADRO C[C@H](O)C1([NH2+]Cc2ccnn2C)CC1 668694984 487366143 /nfs/dbraw/zinc/36/61/43/487366143.db2.gz AVTJBTRBVMJRGA-QMMMGPOBSA-N 1 0 195.266 0.423 20 0 ACADRO C[C@@H](O)C1([NH2+]Cc2cncn2C)CC1 668697388 487366155 /nfs/dbraw/zinc/36/61/55/487366155.db2.gz FAMDBINKQNMNLS-MRVPVSSYSA-N 1 0 195.266 0.423 20 0 ACADRO C[C@H](O)C1([NH2+][C@@H]2CCSC2)CC1 668697375 487366234 /nfs/dbraw/zinc/36/62/34/487366234.db2.gz DVHYXXODUVJZNF-JGVFFNPUSA-N 1 0 187.308 0.995 20 0 ACADRO C[C@H](O)C1([NH2+]C2CCOCC2)CC1 668697558 487366263 /nfs/dbraw/zinc/36/62/63/487366263.db2.gz GZUPJBLNUCEGHM-QMMMGPOBSA-N 1 0 185.267 0.668 20 0 ACADRO C[C@H](O)C1([NH2+]Cc2cnn(C)c2)CC1 668696454 487366281 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195.266 0.423 20 0 ACADRO C[C@H](O)C1([NH2+]Cc2cncn2C)CC1 668697389 487366433 /nfs/dbraw/zinc/36/64/33/487366433.db2.gz FAMDBINKQNMNLS-QMMMGPOBSA-N 1 0 195.266 0.423 20 0 ACADRO C[C@@H](O)C1([NH2+]Cc2ccnn2C)CC1 668694982 487366443 /nfs/dbraw/zinc/36/64/43/487366443.db2.gz AVTJBTRBVMJRGA-MRVPVSSYSA-N 1 0 195.266 0.423 20 0 ACADRO C[C@@H](O)C1([NH2+][C@@H]2CCSC2)CC1 668697374 487366452 /nfs/dbraw/zinc/36/64/52/487366452.db2.gz DVHYXXODUVJZNF-HTQZYQBOSA-N 1 0 187.308 0.995 20 0 ACADRO C[C@@H](O)C1([NH2+][C@H]2CCSC2)CC1 668697377 487366462 /nfs/dbraw/zinc/36/64/62/487366462.db2.gz DVHYXXODUVJZNF-SFYZADRCSA-N 1 0 187.308 0.995 20 0 ACADRO C[C@@H](O)C1([NH2+]Cc2cnn(C)c2)CC1 668696453 487366579 /nfs/dbraw/zinc/36/65/79/487366579.db2.gz QIKSLNLEKWIIRD-MRVPVSSYSA-N 1 0 195.266 0.423 20 0 ACADRO C[C@@H](O)C1([NH2+][C@@H]2CCOC2)CC1 668699997 487366702 /nfs/dbraw/zinc/36/67/02/487366702.db2.gz SJCNUQWIESSCKU-HTQZYQBOSA-N 1 0 171.240 0.278 20 0 ACADRO C[C@H](O)C1([NH2+]Cc2cc[nH]n2)CC1 668698221 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/nfs/dbraw/zinc/37/14/94/487371494.db2.gz WRNKJRBRGBVQIH-MRVPVSSYSA-N 1 0 199.298 0.681 20 0 ACADRO C[C@H]([NH3+])CNC(=O)NCC1CCCC1 669389597 487371511 /nfs/dbraw/zinc/37/15/11/487371511.db2.gz CSKPEEHHOAFWTF-QMMMGPOBSA-N 1 0 199.298 0.823 20 0 ACADRO C[C@H]1C[C@@H]1CNC(=O)NC[C@H](C)C[NH3+] 669391118 487371514 /nfs/dbraw/zinc/37/15/14/487371514.db2.gz AZKCLYWUWDXSTL-HRDYMLBCSA-N 1 0 199.298 0.536 20 0 ACADRO C[C@H]1C[C@H]1CNC(=O)NC[C@H](C)C[NH3+] 669391120 487371518 /nfs/dbraw/zinc/37/15/18/487371518.db2.gz AZKCLYWUWDXSTL-VGMNWLOBSA-N 1 0 199.298 0.536 20 0 ACADRO CN(CC[NH3+])C(=O)NCC1CCCC1 669389698 487371521 /nfs/dbraw/zinc/37/15/21/487371521.db2.gz WUJVMYXQPCPDKR-UHFFFAOYSA-N 1 0 199.298 0.777 20 0 ACADRO C[C@H](C[NH3+])CNC(=O)NC[C@@H]1C[C@H]1C 669391117 487371528 /nfs/dbraw/zinc/37/15/28/487371528.db2.gz AZKCLYWUWDXSTL-HLTSFMKQSA-N 1 0 199.298 0.536 20 0 ACADRO C[NH2+]CCNC(=O)NC[C@@H]1C[C@H]1C 669391193 487371531 /nfs/dbraw/zinc/37/15/31/487371531.db2.gz MKJXZZAVEHERLV-SFYZADRCSA-N 1 0 185.271 0.161 20 0 ACADRO C[C@@H]1C[C@@H]1CNC(=O)N1CC[C@@H]([NH3+])C1 669391129 487371539 /nfs/dbraw/zinc/37/15/39/487371539.db2.gz CDLDVNDBEXSHMQ-IWSPIJDZSA-N 1 0 197.282 0.385 20 0 ACADRO C[C@H]1C[C@@H]1CNC(=O)N1CC[C@H]([NH3+])C1 669391132 487371548 /nfs/dbraw/zinc/37/15/48/487371548.db2.gz CDLDVNDBEXSHMQ-YIZRAAEISA-N 1 0 197.282 0.385 20 0 ACADRO C[NH2+]CCNC(=O)NCC1CCCC1 669389670 487371551 /nfs/dbraw/zinc/37/15/51/487371551.db2.gz QWHOLLABQRKSCC-UHFFFAOYSA-N 1 0 199.298 0.695 20 0 ACADRO C[C@H]1C[C@@H]1CNC(=O)NCC(C)(C)[NH3+] 669391139 487371557 /nfs/dbraw/zinc/37/15/57/487371557.db2.gz DZGUFBKYGDZSAD-JGVFFNPUSA-N 1 0 199.298 0.679 20 0 ACADRO CC(C)([NH3+])CNC(=O)NCC1CCC1 669390602 487371560 /nfs/dbraw/zinc/37/15/60/487371560.db2.gz FGOQKHQOXDXEIV-UHFFFAOYSA-N 1 0 199.298 0.823 20 0 ACADRO C[C@H]([NH3+])CNC(=O)NCC1CCC1 669390623 487371564 /nfs/dbraw/zinc/37/15/64/487371564.db2.gz NEEYYEHZKVNNJR-ZETCQYMHSA-N 1 0 185.271 0.433 20 0 ACADRO C[C@@H]1C[C@H]1CNC(=O)N1CC[C@@H]([NH3+])C1 669391128 487371573 /nfs/dbraw/zinc/37/15/73/487371573.db2.gz CDLDVNDBEXSHMQ-HRDYMLBCSA-N 1 0 197.282 0.385 20 0 ACADRO C[C@H](C[NH3+])N(C)C(=O)NCC1CCC1 669390587 487371580 /nfs/dbraw/zinc/37/15/80/487371580.db2.gz BWQJDRLOQIGJIJ-MRVPVSSYSA-N 1 0 199.298 0.775 20 0 ACADRO C[C@H]1C[C@@H]1CNC(=O)N1CC[C@@H]([NH3+])C1 669391126 487371584 /nfs/dbraw/zinc/37/15/84/487371584.db2.gz CDLDVNDBEXSHMQ-DJLDLDEBSA-N 1 0 197.282 0.385 20 0 ACADRO C[NH2+]CCNC(=O)NC[C@H]1C[C@@H]1C 669391192 487371587 /nfs/dbraw/zinc/37/15/87/487371587.db2.gz MKJXZZAVEHERLV-JGVFFNPUSA-N 1 0 185.271 0.161 20 0 ACADRO C[C@H](CC[NH3+])NC(=O)NC[C@@H]1C[C@H]1C 669391176 487371589 /nfs/dbraw/zinc/37/15/89/487371589.db2.gz KLQMIRJZLRAXNO-HLTSFMKQSA-N 1 0 199.298 0.679 20 0 ACADRO C[C@H](CC[NH3+])NC(=O)NC[C@H]1C[C@H]1C 669391177 487371592 /nfs/dbraw/zinc/37/15/92/487371592.db2.gz KLQMIRJZLRAXNO-IWSPIJDZSA-N 1 0 199.298 0.679 20 0 ACADRO C[C@H](C[NH3+])NC(=O)NCC1CCCC1 669389595 487371605 /nfs/dbraw/zinc/37/16/05/487371605.db2.gz BIQYIBPJGMRZKI-MRVPVSSYSA-N 1 0 199.298 0.823 20 0 ACADRO C[C@H]1C[C@H]1CNC(=O)N1CC[C@H]([NH3+])C1 669391125 487371607 /nfs/dbraw/zinc/37/16/07/487371607.db2.gz CDLDVNDBEXSHMQ-CIUDSAMLSA-N 1 0 197.282 0.385 20 0 ACADRO [NH3+]CCNC(=O)NCC1CCCC1 669389636 487371612 /nfs/dbraw/zinc/37/16/12/487371612.db2.gz MYQXWAQJAAAMLL-UHFFFAOYSA-N 1 0 185.271 0.435 20 0 ACADRO C[NH2+]CCNC(=O)NC[C@H]1C[C@H]1C 669391191 487371618 /nfs/dbraw/zinc/37/16/18/487371618.db2.gz MKJXZZAVEHERLV-HTQZYQBOSA-N 1 0 185.271 0.161 20 0 ACADRO C[C@H]1C[C@H]1CNC(=O)N1CC[C@@H]([NH3+])C1 669391131 487371623 /nfs/dbraw/zinc/37/16/23/487371623.db2.gz CDLDVNDBEXSHMQ-XHNCKOQMSA-N 1 0 197.282 0.385 20 0 ACADRO C[C@H](CC[NH3+])NC(=O)NCC1CCC1 669390637 487371626 /nfs/dbraw/zinc/37/16/26/487371626.db2.gz SXUSSJYGHWDHLR-MRVPVSSYSA-N 1 0 199.298 0.823 20 0 ACADRO C[C@@H](CC[NH3+])NC(=O)NCC1CCC1 669390638 487371651 /nfs/dbraw/zinc/37/16/51/487371651.db2.gz SXUSSJYGHWDHLR-QMMMGPOBSA-N 1 0 199.298 0.823 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)NCC1CCC1 669390650 487371653 /nfs/dbraw/zinc/37/16/53/487371653.db2.gz WEWGEBZSLHTFRM-VIFPVBQESA-N 1 0 199.298 0.823 20 0 ACADRO C[C@H]([NH3+])CCNC(=O)NC[C@H]1C[C@H]1C 669391166 487371629 /nfs/dbraw/zinc/37/16/29/487371629.db2.gz KEDPACVGLPRHBI-HRDYMLBCSA-N 1 0 199.298 0.679 20 0 ACADRO C[C@H]1C[C@H]1CNC(=O)NCC(C)(C)[NH3+] 669391141 487371635 /nfs/dbraw/zinc/37/16/35/487371635.db2.gz DZGUFBKYGDZSAD-YUMQZZPRSA-N 1 0 199.298 0.679 20 0 ACADRO CC(C)(C)CCNC(=O)NC1C[NH2+]C1 669390669 487371641 /nfs/dbraw/zinc/37/16/41/487371641.db2.gz BIIOWQWYIOVLGS-UHFFFAOYSA-N 1 0 199.298 0.694 20 0 ACADRO CC[NH2+]CCNC(=O)NC[C@@H]1C[C@@H]1C 669391173 487371644 /nfs/dbraw/zinc/37/16/44/487371644.db2.gz KKHGJTPCVRSWQY-IUCAKERBSA-N 1 0 199.298 0.551 20 0 ACADRO CC(C)(C)CCNC(=O)NCC[NH3+] 669390728 487371647 /nfs/dbraw/zinc/37/16/47/487371647.db2.gz UBSOSXAUBFBBSS-UHFFFAOYSA-N 1 0 187.287 0.681 20 0 ACADRO C[C@@H]1C[C@H]1CNC(=O)NCC(C)(C)[NH3+] 669391140 487371687 /nfs/dbraw/zinc/37/16/87/487371687.db2.gz DZGUFBKYGDZSAD-SFYZADRCSA-N 1 0 199.298 0.679 20 0 ACADRO C[NH2+]CCNC(=O)NCC1CCC1 669390590 487371690 /nfs/dbraw/zinc/37/16/90/487371690.db2.gz BYTGWLLYZPOQKX-UHFFFAOYSA-N 1 0 185.271 0.305 20 0 ACADRO C[NH2+]CCNC(=O)NC[C@@H]1C[C@@H]1C 669391194 487371693 /nfs/dbraw/zinc/37/16/93/487371693.db2.gz MKJXZZAVEHERLV-YUMQZZPRSA-N 1 0 185.271 0.161 20 0 ACADRO C[C@H](C[NH3+])CNC(=O)NC[C@H]1C[C@H]1C 669391119 487371695 /nfs/dbraw/zinc/37/16/95/487371695.db2.gz AZKCLYWUWDXSTL-IWSPIJDZSA-N 1 0 199.298 0.536 20 0 ACADRO C[C@@H](C[NH3+])N(C)C(=O)NCC1CCC1 669390588 487371698 /nfs/dbraw/zinc/37/16/98/487371698.db2.gz BWQJDRLOQIGJIJ-QMMMGPOBSA-N 1 0 199.298 0.775 20 0 ACADRO C[C@H](C[NH3+])NC(=O)NCC1CCC1 669390629 487371706 /nfs/dbraw/zinc/37/17/06/487371706.db2.gz NZSPIESFCHMADS-SSDOTTSWSA-N 1 0 185.271 0.433 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)NCC1CCCC1 669389596 487371710 /nfs/dbraw/zinc/37/17/10/487371710.db2.gz CSKPEEHHOAFWTF-MRVPVSSYSA-N 1 0 199.298 0.823 20 0 ACADRO C[C@H]([NH3+])CCNC(=O)NC[C@@H]1C[C@H]1C 669391167 487371716 /nfs/dbraw/zinc/37/17/16/487371716.db2.gz KEDPACVGLPRHBI-VGMNWLOBSA-N 1 0 199.298 0.679 20 0 ACADRO C[C@H]1C[C@@H]1CNC(=O)N[C@H](C)CC[NH3+] 669391175 487371718 /nfs/dbraw/zinc/37/17/18/487371718.db2.gz KLQMIRJZLRAXNO-DJLDLDEBSA-N 1 0 199.298 0.679 20 0 ACADRO C[C@H]1C[C@H]1CNC(=O)N[C@H](C)CC[NH3+] 669391178 487371729 /nfs/dbraw/zinc/37/17/29/487371729.db2.gz KLQMIRJZLRAXNO-YIZRAAEISA-N 1 0 199.298 0.679 20 0 ACADRO CC(C)(C[NH3+])NC(=O)NCC1CCC1 669390606 487371731 /nfs/dbraw/zinc/37/17/31/487371731.db2.gz GBLBHLRODSTXBD-UHFFFAOYSA-N 1 0 199.298 0.823 20 0 ACADRO C[NH2+]CCCNC(=O)NCC1CCC1 669390586 487371738 /nfs/dbraw/zinc/37/17/38/487371738.db2.gz BFAWAUXYWGQYJR-UHFFFAOYSA-N 1 0 199.298 0.695 20 0 ACADRO C[C@@H]1C[C@H]1CNC(=O)N1CC[C@H]([NH3+])C1 669391130 487371660 /nfs/dbraw/zinc/37/16/60/487371660.db2.gz CDLDVNDBEXSHMQ-VGMNWLOBSA-N 1 0 197.282 0.385 20 0 ACADRO C[C@H]([NH3+])CCNC(=O)NC[C@@H]1C[C@@H]1C 669391165 487371662 /nfs/dbraw/zinc/37/16/62/487371662.db2.gz KEDPACVGLPRHBI-CIUDSAMLSA-N 1 0 199.298 0.679 20 0 ACADRO C[C@H]([NH3+])CCNC(=O)NC[C@H]1C[C@@H]1C 669391168 487371674 /nfs/dbraw/zinc/37/16/74/487371674.db2.gz KEDPACVGLPRHBI-XHNCKOQMSA-N 1 0 199.298 0.679 20 0 ACADRO CN(CCC[NH3+])C(=O)N[C@@H]1CC1(C)C 669403566 487371884 /nfs/dbraw/zinc/37/18/84/487371884.db2.gz KOILFFQBUNFLPD-MRVPVSSYSA-N 1 0 199.298 0.775 20 0 ACADRO CC1(C)C[C@H]1NC(=O)NCCC[NH3+] 669403541 487371888 /nfs/dbraw/zinc/37/18/88/487371888.db2.gz FTRITBWSABIESA-SSDOTTSWSA-N 1 0 185.271 0.433 20 0 ACADRO CC1(C)C[C@H]1NC(=O)N1CC[NH2+]CC1 669403558 487371891 /nfs/dbraw/zinc/37/18/91/487371891.db2.gz HQGSGAKJUVHHFM-MRVPVSSYSA-N 1 0 197.282 0.400 20 0 ACADRO C[NH2+][C@H](C)CNC(=O)N[C@@H]1CC1(C)C 669403675 487371896 /nfs/dbraw/zinc/37/18/96/487371896.db2.gz ZQZLEXBFFJOLSL-HTQZYQBOSA-N 1 0 199.298 0.692 20 0 ACADRO C[C@H]([NH3+])CNC(=O)NC[C@H]1C[C@@H]1C 669391207 487371899 /nfs/dbraw/zinc/37/18/99/487371899.db2.gz PWEVIZVSRGTPFO-BIIVOSGPSA-N 1 0 185.271 0.289 20 0 ACADRO C[NH2+]CCNC(=O)N[C@@H]1CC1(C)C 669403713 487371905 /nfs/dbraw/zinc/37/19/05/487371905.db2.gz ODNJRPTYHROKKU-SSDOTTSWSA-N 1 0 185.271 0.304 20 0 ACADRO CC1(C)C[C@H]1NC(=O)NC/C=C\C[NH3+] 669403596 487371913 /nfs/dbraw/zinc/37/19/13/487371913.db2.gz OMPGYPDDDQEIQZ-TUUFMJSCSA-N 1 0 197.282 0.599 20 0 ACADRO C[NH2+][C@@H](C)CNC(=O)N[C@@H]1CC1(C)C 669403676 487371917 /nfs/dbraw/zinc/37/19/17/487371917.db2.gz ZQZLEXBFFJOLSL-JGVFFNPUSA-N 1 0 199.298 0.692 20 0 ACADRO C[C@@H](C[NH3+])N(C)C(=O)NC[C@@H]1C[C@H]1C 669391200 487371923 /nfs/dbraw/zinc/37/19/23/487371923.db2.gz OFWBHIVOOOPMOG-VGMNWLOBSA-N 1 0 199.298 0.631 20 0 ACADRO C[C@@H](CC[NH3+])NC(=O)N[C@@H]1CC1(C)C 669403653 487371926 /nfs/dbraw/zinc/37/19/26/487371926.db2.gz XCDUBJONIBELCY-JGVFFNPUSA-N 1 0 199.298 0.821 20 0 ACADRO C[C@@H](C[NH3+])CNC(=O)N[C@@H]1CC1(C)C 669403599 487371931 /nfs/dbraw/zinc/37/19/31/487371931.db2.gz OVZSLDOWKSYVLN-JGVFFNPUSA-N 1 0 199.298 0.679 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)N[C@H]1CC1(C)C 669403579 487371936 /nfs/dbraw/zinc/37/19/36/487371936.db2.gz KZHMVPUHGLEVFH-YUMQZZPRSA-N 1 0 199.298 0.821 20 0 ACADRO CC1(C)C[C@@H]1NC(=O)N1CC[NH2+]CC1 669403559 487371938 /nfs/dbraw/zinc/37/19/38/487371938.db2.gz HQGSGAKJUVHHFM-QMMMGPOBSA-N 1 0 197.282 0.400 20 0 ACADRO C[C@H]([NH3+])[C@H](C)NC(=O)N[C@@H]1CC1(C)C 669403648 487371941 /nfs/dbraw/zinc/37/19/41/487371941.db2.gz WYHAOTIILUACAX-BIIVOSGPSA-N 1 0 199.298 0.820 20 0 ACADRO C[C@@H]1C[C@@H]1CNC(=O)NC(C)(C)C[NH3+] 669391261 487371944 /nfs/dbraw/zinc/37/19/44/487371944.db2.gz WAZYPDQNUKJNNP-HTQZYQBOSA-N 1 0 199.298 0.679 20 0 ACADRO CC1(C)C[C@@H]1NC(=O)NC/C=C\C[NH3+] 669403597 487371946 /nfs/dbraw/zinc/37/19/46/487371946.db2.gz OMPGYPDDDQEIQZ-VEMNSZJBSA-N 1 0 197.282 0.599 20 0 ACADRO C[C@@H]([NH3+])CCNC(=O)N[C@H]1CC1(C)C 669403751 487371948 /nfs/dbraw/zinc/37/19/48/487371948.db2.gz VPXXGIOLVUKGFJ-SFYZADRCSA-N 1 0 199.298 0.821 20 0 ACADRO C[C@H]([NH3+])CNC(=O)NC[C@H]1C[C@H]1C 669391210 487371950 /nfs/dbraw/zinc/37/19/50/487371950.db2.gz PWEVIZVSRGTPFO-GJMOJQLCSA-N 1 0 185.271 0.289 20 0 ACADRO C[C@H]([NH3+])[C@@H](C)NC(=O)N[C@H]1CC1(C)C 669403650 487371954 /nfs/dbraw/zinc/37/19/54/487371954.db2.gz WYHAOTIILUACAX-RNJXMRFFSA-N 1 0 199.298 0.820 20 0 ACADRO C[C@H](C[NH3+])NC(=O)NC[C@H]1C[C@H]1C 669391229 487371957 /nfs/dbraw/zinc/37/19/57/487371957.db2.gz SBKGLHZLWHCYEX-BWZBUEFSSA-N 1 0 185.271 0.289 20 0 ACADRO C[C@H]1C[C@@H]1CNC(=O)N[C@H](C)C[NH3+] 669391232 487371961 /nfs/dbraw/zinc/37/19/61/487371961.db2.gz SBKGLHZLWHCYEX-XLPZGREQSA-N 1 0 185.271 0.289 20 0 ACADRO CC[NH2+]CCNC(=O)N[C@@H]1CC1(C)C 669403697 487371964 /nfs/dbraw/zinc/37/19/64/487371964.db2.gz HCTBEDAMWNVUBR-MRVPVSSYSA-N 1 0 199.298 0.694 20 0 ACADRO C[C@H]1C[C@H]1CNC(=O)N(C)CCC[NH3+] 669391271 487371967 /nfs/dbraw/zinc/37/19/67/487371967.db2.gz WPFREEFKWPRADR-IUCAKERBSA-N 1 0 199.298 0.633 20 0 ACADRO C[C@H](C[NH3+])CNC(=O)N[C@H]1CC1(C)C 669403600 487371970 /nfs/dbraw/zinc/37/19/70/487371970.db2.gz OVZSLDOWKSYVLN-SFYZADRCSA-N 1 0 199.298 0.679 20 0 ACADRO C[C@H](CC[NH3+])NC(=O)N[C@@H]1CC1(C)C 669403652 487371975 /nfs/dbraw/zinc/37/19/75/487371975.db2.gz XCDUBJONIBELCY-HTQZYQBOSA-N 1 0 199.298 0.821 20 0 ACADRO C[C@@H]1C[C@@H]1CNC(=O)N1CC[NH2+]CC1 669391268 487371978 /nfs/dbraw/zinc/37/19/78/487371978.db2.gz WOPZBEGOMPKBLF-RKDXNWHRSA-N 1 0 197.282 0.257 20 0 ACADRO C[C@H]([NH3+])CNC(=O)N[C@H]1CC1(C)C 669403638 487371984 /nfs/dbraw/zinc/37/19/84/487371984.db2.gz VRYBSYZHCHHXMH-BQBZGAKWSA-N 1 0 185.271 0.431 20 0 ACADRO C[C@@H](C[NH3+])CNC(=O)N[C@H]1CC1(C)C 669403601 487371987 /nfs/dbraw/zinc/37/19/87/487371987.db2.gz OVZSLDOWKSYVLN-YUMQZZPRSA-N 1 0 199.298 0.679 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)N[C@H]1CC1(C)C 669403578 487371993 /nfs/dbraw/zinc/37/19/93/487371993.db2.gz KZHMVPUHGLEVFH-SFYZADRCSA-N 1 0 199.298 0.821 20 0 ACADRO C[NH2+]CCCNC(=O)NC[C@H]1C[C@H]1C 669391206 487371996 /nfs/dbraw/zinc/37/19/96/487371996.db2.gz PEFGQGCZZIGJFY-RKDXNWHRSA-N 1 0 199.298 0.551 20 0 ACADRO C[NH2+]CCCNC(=O)NC[C@@H]1C[C@@H]1C 669391205 487372001 /nfs/dbraw/zinc/37/20/01/487372001.db2.gz PEFGQGCZZIGJFY-IUCAKERBSA-N 1 0 199.298 0.551 20 0 ACADRO CC1(C)C[C@H]1NC(=O)NC/C=C/C[NH3+] 669403594 487372003 /nfs/dbraw/zinc/37/20/03/487372003.db2.gz OMPGYPDDDQEIQZ-MPJRPATESA-N 1 0 197.282 0.599 20 0 ACADRO C[C@H]([NH3+])CCNC(=O)N[C@@H]1CC1(C)C 669403750 487372006 /nfs/dbraw/zinc/37/20/06/487372006.db2.gz VPXXGIOLVUKGFJ-JGVFFNPUSA-N 1 0 199.298 0.821 20 0 ACADRO C[C@@H](CC[NH3+])NC(=O)N[C@H]1CC1(C)C 669403655 487372008 /nfs/dbraw/zinc/37/20/08/487372008.db2.gz XCDUBJONIBELCY-YUMQZZPRSA-N 1 0 199.298 0.821 20 0 ACADRO C[NH2+][C@H](C)CNC(=O)N[C@H]1CC1(C)C 669403677 487372011 /nfs/dbraw/zinc/37/20/11/487372011.db2.gz ZQZLEXBFFJOLSL-SFYZADRCSA-N 1 0 199.298 0.692 20 0 ACADRO C[C@H]([NH3+])CNC(=O)NC[C@@H]1C[C@H]1C 669391208 487372014 /nfs/dbraw/zinc/37/20/14/487372014.db2.gz PWEVIZVSRGTPFO-CSMHCCOUSA-N 1 0 185.271 0.289 20 0 ACADRO CC[NH2+]CCNC(=O)N[C@H]1CC1(C)C 669403698 487372017 /nfs/dbraw/zinc/37/20/17/487372017.db2.gz HCTBEDAMWNVUBR-QMMMGPOBSA-N 1 0 199.298 0.694 20 0 ACADRO C[C@H]1C[C@H]1CNC(=O)N[C@H](C)C[NH3+] 669391231 487372020 /nfs/dbraw/zinc/37/20/20/487372020.db2.gz SBKGLHZLWHCYEX-RNJXMRFFSA-N 1 0 185.271 0.289 20 0 ACADRO C[C@@H]1C[C@@H]1CNC(=O)N(C)CCC[NH3+] 669391272 487372022 /nfs/dbraw/zinc/37/20/22/487372022.db2.gz WPFREEFKWPRADR-RKDXNWHRSA-N 1 0 199.298 0.633 20 0 ACADRO C[C@H]1C[C@@H]1CNC(=O)NC(C)(C)C[NH3+] 669391262 487372026 /nfs/dbraw/zinc/37/20/26/487372026.db2.gz WAZYPDQNUKJNNP-JGVFFNPUSA-N 1 0 199.298 0.679 20 0 ACADRO CN(CCC[NH3+])C(=O)N[C@H]1CC1(C)C 669403567 487372031 /nfs/dbraw/zinc/37/20/31/487372031.db2.gz KOILFFQBUNFLPD-QMMMGPOBSA-N 1 0 199.298 0.775 20 0 ACADRO C[C@H]([NH3+])CNC(=O)N[C@@H]1CC1(C)C 669403639 487372034 /nfs/dbraw/zinc/37/20/34/487372034.db2.gz VRYBSYZHCHHXMH-NKWVEPMBSA-N 1 0 185.271 0.431 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)N[C@@H]1CC1(C)C 669403576 487372038 /nfs/dbraw/zinc/37/20/38/487372038.db2.gz KZHMVPUHGLEVFH-HTQZYQBOSA-N 1 0 199.298 0.821 20 0 ACADRO C[NH2+]CCCNC(=O)N[C@H]1CC1(C)C 669403591 487372042 /nfs/dbraw/zinc/37/20/42/487372042.db2.gz NTBFSBVWJHXZDY-QMMMGPOBSA-N 1 0 199.298 0.694 20 0 ACADRO CC1(C)C[C@@H]1NC(=O)NC/C=C/C[NH3+] 669403595 487372045 /nfs/dbraw/zinc/37/20/45/487372045.db2.gz OMPGYPDDDQEIQZ-RTMURIBGSA-N 1 0 197.282 0.599 20 0 ACADRO C[NH2+]CCCNC(=O)NC[C@H]1C[C@@H]1C 669391204 487372047 /nfs/dbraw/zinc/37/20/47/487372047.db2.gz PEFGQGCZZIGJFY-DTWKUNHWSA-N 1 0 199.298 0.551 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)NC[C@H]1C[C@@H]1C 669391216 487372056 /nfs/dbraw/zinc/37/20/56/487372056.db2.gz QXHBHJWVYCSMEK-YIZRAAEISA-N 1 0 199.298 0.679 20 0 ACADRO C[C@H]1C[C@@H]1CNC(=O)N1CC[NH2+]CC1 669391266 487372059 /nfs/dbraw/zinc/37/20/59/487372059.db2.gz WOPZBEGOMPKBLF-DTWKUNHWSA-N 1 0 197.282 0.257 20 0 ACADRO C[C@@H]1C[C@H]1CNC(=O)N(C)[C@H](C)C[NH3+] 669391197 487372065 /nfs/dbraw/zinc/37/20/65/487372065.db2.gz OFWBHIVOOOPMOG-HLTSFMKQSA-N 1 0 199.298 0.631 20 0 ACADRO C[C@H]([NH3+])[C@H](C)NC(=O)N[C@H]1CC1(C)C 669403649 487372067 /nfs/dbraw/zinc/37/20/67/487372067.db2.gz WYHAOTIILUACAX-FXQIFTODSA-N 1 0 199.298 0.820 20 0 ACADRO C[NH2+]CCCNC(=O)N[C@@H]1CC1(C)C 669403590 487372071 /nfs/dbraw/zinc/37/20/71/487372071.db2.gz NTBFSBVWJHXZDY-MRVPVSSYSA-N 1 0 199.298 0.694 20 0 ACADRO C[C@@H]1C[C@H]1CNC(=O)NC(C)(C)C[NH3+] 669391263 487372075 /nfs/dbraw/zinc/37/20/75/487372075.db2.gz WAZYPDQNUKJNNP-SFYZADRCSA-N 1 0 199.298 0.679 20 0 ACADRO C[C@H](C[NH3+])NC(=O)NC[C@@H]1C[C@H]1C 669391230 487372078 /nfs/dbraw/zinc/37/20/78/487372078.db2.gz SBKGLHZLWHCYEX-PRJMDXOYSA-N 1 0 185.271 0.289 20 0 ACADRO CC1(C)C[C@@H]1NC(=O)NCCC[NH3+] 669403542 487372082 /nfs/dbraw/zinc/37/20/82/487372082.db2.gz FTRITBWSABIESA-ZETCQYMHSA-N 1 0 185.271 0.433 20 0 ACADRO C[C@H]([NH3+])[C@@H](C)NC(=O)N[C@@H]1CC1(C)C 669403651 487372087 /nfs/dbraw/zinc/37/20/87/487372087.db2.gz WYHAOTIILUACAX-XLPZGREQSA-N 1 0 199.298 0.820 20 0 ACADRO C[NH2+][C@@H](C)CNC(=O)N[C@H]1CC1(C)C 669403678 487372095 /nfs/dbraw/zinc/37/20/95/487372095.db2.gz ZQZLEXBFFJOLSL-YUMQZZPRSA-N 1 0 199.298 0.692 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)N[C@H]1CC1(C)C 669403641 487372098 /nfs/dbraw/zinc/37/20/98/487372098.db2.gz VRYBSYZHCHHXMH-RQJHMYQMSA-N 1 0 185.271 0.431 20 0 ACADRO C[C@H](CC[NH3+])NC(=O)N[C@H]1CC1(C)C 669403654 487372101 /nfs/dbraw/zinc/37/21/01/487372101.db2.gz XCDUBJONIBELCY-SFYZADRCSA-N 1 0 199.298 0.821 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)N[C@@H]1CC1(C)C 669403577 487372104 /nfs/dbraw/zinc/37/21/04/487372104.db2.gz KZHMVPUHGLEVFH-JGVFFNPUSA-N 1 0 199.298 0.821 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)NC[C@@H]1C[C@H]1C 669391215 487372110 /nfs/dbraw/zinc/37/21/10/487372110.db2.gz QXHBHJWVYCSMEK-VGMNWLOBSA-N 1 0 199.298 0.679 20 0 ACADRO C[C@H]1C[C@H]1CNC(=O)N1CC[NH2+]CC1 669391267 487372113 /nfs/dbraw/zinc/37/21/13/487372113.db2.gz WOPZBEGOMPKBLF-IUCAKERBSA-N 1 0 197.282 0.257 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)N[C@@H]1CC1(C)C 669403640 487372124 /nfs/dbraw/zinc/37/21/24/487372124.db2.gz VRYBSYZHCHHXMH-RNFRBKRXSA-N 1 0 185.271 0.431 20 0 ACADRO C[C@@H]([NH3+])CCNC(=O)N[C@@H]1CC1(C)C 669403749 487372128 /nfs/dbraw/zinc/37/21/28/487372128.db2.gz VPXXGIOLVUKGFJ-HTQZYQBOSA-N 1 0 199.298 0.821 20 0 ACADRO C[C@@H](C[NH3+])N(C)C(=O)NC[C@H]1C[C@H]1C 669391198 487372130 /nfs/dbraw/zinc/37/21/30/487372130.db2.gz OFWBHIVOOOPMOG-HRDYMLBCSA-N 1 0 199.298 0.631 20 0 ACADRO C[C@H]1C[C@H]1CNC(=O)NC(C)(C)C[NH3+] 669391264 487372133 /nfs/dbraw/zinc/37/21/33/487372133.db2.gz WAZYPDQNUKJNNP-YUMQZZPRSA-N 1 0 199.298 0.679 20 0 ACADRO C[NH2+]CCNC(=O)N[C@H]1CC1(C)C 669403714 487372140 /nfs/dbraw/zinc/37/21/40/487372140.db2.gz ODNJRPTYHROKKU-ZETCQYMHSA-N 1 0 185.271 0.304 20 0 ACADRO C[C@@H]1C[C@H]1CNC(=O)N(C)CCC[NH3+] 669391269 487372144 /nfs/dbraw/zinc/37/21/44/487372144.db2.gz WPFREEFKWPRADR-BDAKNGLRSA-N 1 0 199.298 0.633 20 0 ACADRO C[C@@H]1C[C@H]1CNC(=O)N1CC[NH2+]CC1 669391265 487372146 /nfs/dbraw/zinc/37/21/46/487372146.db2.gz WOPZBEGOMPKBLF-BDAKNGLRSA-N 1 0 197.282 0.257 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)NC[C@@H]1C[C@@H]1C 669391213 487372154 /nfs/dbraw/zinc/37/21/54/487372154.db2.gz QXHBHJWVYCSMEK-CIUDSAMLSA-N 1 0 199.298 0.679 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)NC[C@H]1C[C@H]1C 669391214 487372157 /nfs/dbraw/zinc/37/21/57/487372157.db2.gz QXHBHJWVYCSMEK-HLTSFMKQSA-N 1 0 199.298 0.679 20 0 ACADRO C[NH2+]CCCNC(=O)NC[C@@H]1C[C@H]1C 669391203 487372163 /nfs/dbraw/zinc/37/21/63/487372163.db2.gz PEFGQGCZZIGJFY-BDAKNGLRSA-N 1 0 199.298 0.551 20 0 ACADRO C[C@H]([NH3+])CNC(=O)NC[C@@H]1C[C@@H]1C 669391209 487372164 /nfs/dbraw/zinc/37/21/64/487372164.db2.gz PWEVIZVSRGTPFO-FXQIFTODSA-N 1 0 185.271 0.289 20 0 ACADRO C[C@H]([NH3+])CCNC(=O)N[C@H]1CC1(C)C 669403752 487372167 /nfs/dbraw/zinc/37/21/67/487372167.db2.gz VPXXGIOLVUKGFJ-YUMQZZPRSA-N 1 0 199.298 0.821 20 0 ACADRO C[C@H](C[NH3+])CNC(=O)N[C@@H]1CC1(C)C 669403598 487372170 /nfs/dbraw/zinc/37/21/70/487372170.db2.gz OVZSLDOWKSYVLN-HTQZYQBOSA-N 1 0 199.298 0.679 20 0 ACADRO C[C@@H]1C[C@@H]1CNC(=O)N(C)[C@H](C)C[NH3+] 669391199 487372180 /nfs/dbraw/zinc/37/21/80/487372180.db2.gz OFWBHIVOOOPMOG-IWSPIJDZSA-N 1 0 199.298 0.631 20 0 ACADRO C[C@H]1C[C@@H]1CNC(=O)N(C)CCC[NH3+] 669391270 487372183 /nfs/dbraw/zinc/37/21/83/487372183.db2.gz WPFREEFKWPRADR-DTWKUNHWSA-N 1 0 199.298 0.633 20 0 ACADRO C[C@H]([NH3+])CNC(=O)NC[C@H](C)C1CC1 669412449 487372351 /nfs/dbraw/zinc/37/23/51/487372351.db2.gz OYIGOJNHFHGIKD-YUMQZZPRSA-N 1 0 199.298 0.679 20 0 ACADRO C[C@H](C[NH3+])NC(=O)NC[C@H](C)C1CC1 669412535 487372358 /nfs/dbraw/zinc/37/23/58/487372358.db2.gz SJIFVJQIWAVJNZ-JGVFFNPUSA-N 1 0 199.298 0.679 20 0 ACADRO CC[C@H](C)[C@H](C)NC(=O)NCC[NH3+] 669411124 487372388 /nfs/dbraw/zinc/37/23/88/487372388.db2.gz DVQHJQADTDEUGP-YUMQZZPRSA-N 1 0 187.287 0.679 20 0 ACADRO CCC[C@@H](CC)NC(=O)NCC[NH3+] 669421882 487372407 /nfs/dbraw/zinc/37/24/07/487372407.db2.gz RODDFRLRCDKFRM-MRVPVSSYSA-N 1 0 187.287 0.823 20 0 ACADRO [NH3+]CCNC(=O)NC[C@H]1CC=CCC1 669417022 487372419 /nfs/dbraw/zinc/37/24/19/487372419.db2.gz PWPGKZHRNALJPN-VIFPVBQESA-N 1 0 197.282 0.601 20 0 ACADRO C[C@H](CNC(=O)NCC[NH3+])C1CC1 669412059 487372421 /nfs/dbraw/zinc/37/24/21/487372421.db2.gz ACDGNBLIOAKJPQ-SSDOTTSWSA-N 1 0 185.271 0.290 20 0 ACADRO C[C@@H](CNC(=O)N(C)CC[NH3+])C1CC1 669412200 487372430 /nfs/dbraw/zinc/37/24/30/487372430.db2.gz DHSGMAMSSVFPTD-QMMMGPOBSA-N 1 0 199.298 0.633 20 0 ACADRO C[C@@H](CNC(=O)NCC[NH3+])C1CC1 669412060 487372467 /nfs/dbraw/zinc/37/24/67/487372467.db2.gz ACDGNBLIOAKJPQ-ZETCQYMHSA-N 1 0 185.271 0.290 20 0 ACADRO CC[C@@H](C)[C@H](C)NC(=O)NCC[NH3+] 669411123 487372471 /nfs/dbraw/zinc/37/24/71/487372471.db2.gz DVQHJQADTDEUGP-SFYZADRCSA-N 1 0 187.287 0.679 20 0 ACADRO C[C@H](CNC(=O)NC[C@@H](C)[NH3+])C1CC1 669412446 487372474 /nfs/dbraw/zinc/37/24/74/487372474.db2.gz OYIGOJNHFHGIKD-HTQZYQBOSA-N 1 0 199.298 0.679 20 0 ACADRO CCC[C@H](CC)NC(=O)NCC[NH3+] 669421883 487372490 /nfs/dbraw/zinc/37/24/90/487372490.db2.gz RODDFRLRCDKFRM-QMMMGPOBSA-N 1 0 187.287 0.823 20 0 ACADRO C[C@@H]([NH2+][C@H]1C[C@@](C)(O)C1)c1cn[nH]c1 669426956 487372501 /nfs/dbraw/zinc/37/25/01/487372501.db2.gz DYLXGZPRHVNRKY-QNSHHTMESA-N 1 0 195.266 0.974 20 0 ACADRO C[C@H]([NH3+])CNC(=O)NC[C@@H](C)C1CC1 669412448 487372530 /nfs/dbraw/zinc/37/25/30/487372530.db2.gz OYIGOJNHFHGIKD-SFYZADRCSA-N 1 0 199.298 0.679 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)NC[C@H](C)C1CC1 669412447 487372532 /nfs/dbraw/zinc/37/25/32/487372532.db2.gz OYIGOJNHFHGIKD-JGVFFNPUSA-N 1 0 199.298 0.679 20 0 ACADRO C[NH2+]CCNC(=O)NC[C@H](C)C1CC1 669412565 487372536 /nfs/dbraw/zinc/37/25/36/487372536.db2.gz UCVSOQQTMICZRW-QMMMGPOBSA-N 1 0 199.298 0.551 20 0 ACADRO C[C@H]([NH2+][C@H]1C[C@@](C)(O)C1)c1cn[nH]c1 669426957 487372541 /nfs/dbraw/zinc/37/25/41/487372541.db2.gz DYLXGZPRHVNRKY-UJNFCWOMSA-N 1 0 195.266 0.974 20 0 ACADRO C[C@H](CNC(=O)N(C)CC[NH3+])C1CC1 669412199 487372547 /nfs/dbraw/zinc/37/25/47/487372547.db2.gz DHSGMAMSSVFPTD-MRVPVSSYSA-N 1 0 199.298 0.633 20 0 ACADRO C[NH2+]CCNC(=O)NC[C@@H](C)C1CC1 669412564 487372561 /nfs/dbraw/zinc/37/25/61/487372561.db2.gz UCVSOQQTMICZRW-MRVPVSSYSA-N 1 0 199.298 0.551 20 0 ACADRO CC[C@H](C)[C@@H](C)NC(=O)NCC[NH3+] 669411122 487372585 /nfs/dbraw/zinc/37/25/85/487372585.db2.gz DVQHJQADTDEUGP-JGVFFNPUSA-N 1 0 187.287 0.679 20 0 ACADRO CC[C@@H](C)[C@@H](C)NC(=O)NCC[NH3+] 669411121 487372599 /nfs/dbraw/zinc/37/25/99/487372599.db2.gz DVQHJQADTDEUGP-HTQZYQBOSA-N 1 0 187.287 0.679 20 0 ACADRO [NH3+]CCNC(=O)NC[C@@H]1CC=CCC1 669417021 487372604 /nfs/dbraw/zinc/37/26/04/487372604.db2.gz PWPGKZHRNALJPN-SECBINFHSA-N 1 0 197.282 0.601 20 0 ACADRO C[C@H](CNC(=O)N[C@H](C)C[NH3+])C1CC1 669412534 487372607 /nfs/dbraw/zinc/37/26/07/487372607.db2.gz SJIFVJQIWAVJNZ-HTQZYQBOSA-N 1 0 199.298 0.679 20 0 ACADRO C[NH2+]CCNC(=O)N[C@@H]1CCC[C@@H]1C 669464034 487373149 /nfs/dbraw/zinc/37/31/49/487373149.db2.gz FWKHKKJWOCWNLJ-DTWKUNHWSA-N 1 0 199.298 0.694 20 0 ACADRO C[C@H]([NH3+])CNC(=O)NC[C@@H]1CC1(C)C 669478554 487373152 /nfs/dbraw/zinc/37/31/52/487373152.db2.gz SEAYLLCCSOJWBL-YUMQZZPRSA-N 1 0 199.298 0.679 20 0 ACADRO CC1(C)C[C@H]1CNC(=O)NCC[NH3+] 669478546 487373155 /nfs/dbraw/zinc/37/31/55/487373155.db2.gz RURNNZLMGLOLFC-ZETCQYMHSA-N 1 0 185.271 0.290 20 0 ACADRO CN(CC[NH3+])C(=O)NC[C@H]1CC1(C)C 669478517 487373161 /nfs/dbraw/zinc/37/31/61/487373161.db2.gz JJTQBHREFBDDDL-MRVPVSSYSA-N 1 0 199.298 0.633 20 0 ACADRO C[C@H](C[NH3+])NC(=O)NCCCC1CC1 669489432 487373185 /nfs/dbraw/zinc/37/31/85/487373185.db2.gz HKBIMUQIVXSOSZ-MRVPVSSYSA-N 1 0 199.298 0.823 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)NC[C@@H]1CC1(C)C 669478553 487373189 /nfs/dbraw/zinc/37/31/89/487373189.db2.gz SEAYLLCCSOJWBL-SFYZADRCSA-N 1 0 199.298 0.679 20 0 ACADRO C[NH2+]CCNC(=O)N[C@H]1CCC[C@H]1C 669464033 487373205 /nfs/dbraw/zinc/37/32/05/487373205.db2.gz FWKHKKJWOCWNLJ-BDAKNGLRSA-N 1 0 199.298 0.694 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)NCCCC1CC1 669489452 487373213 /nfs/dbraw/zinc/37/32/13/487373213.db2.gz MCDGFMOLGDKDMS-MRVPVSSYSA-N 1 0 199.298 0.823 20 0 ACADRO C[NH2+]CCNC(=O)N[C@@H]1CCC[C@H]1C 669464036 487373228 /nfs/dbraw/zinc/37/32/28/487373228.db2.gz FWKHKKJWOCWNLJ-RKDXNWHRSA-N 1 0 199.298 0.694 20 0 ACADRO CC1(C)C[C@@H]1CNC(=O)NCC[NH3+] 669478545 487373239 /nfs/dbraw/zinc/37/32/39/487373239.db2.gz RURNNZLMGLOLFC-SSDOTTSWSA-N 1 0 185.271 0.290 20 0 ACADRO CN(CC[NH3+])C(=O)NCCCC1CC1 669489473 487373251 /nfs/dbraw/zinc/37/32/51/487373251.db2.gz NUOSDAQUIPZMJI-UHFFFAOYSA-N 1 0 199.298 0.777 20 0 ACADRO C[C@H]1CCC[C@@H]1NC(=O)N[C@H](C)C[NH3+] 669464016 487373264 /nfs/dbraw/zinc/37/32/64/487373264.db2.gz CDRQMQVQQVCFND-YIZRAAEISA-N 1 0 199.298 0.821 20 0 ACADRO C[C@H](C[NH3+])NC(=O)NC[C@H]1CC1(C)C 669478522 487373286 /nfs/dbraw/zinc/37/32/86/487373286.db2.gz KTCUEWFTLSSWMG-HTQZYQBOSA-N 1 0 199.298 0.679 20 0 ACADRO C[NH2+]CCNC(=O)NC[C@@H]1CC1(C)C 669478502 487373291 /nfs/dbraw/zinc/37/32/91/487373291.db2.gz FAZKPEXBNDTLHT-QMMMGPOBSA-N 1 0 199.298 0.551 20 0 ACADRO CN(CC[NH3+])C(=O)NC[C@@H]1CC1(C)C 669478518 487373322 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20 0 ACADRO C[C@H](C[NH3+])NC(=O)NC[C@@H]1CC1(C)C 669478523 487373479 /nfs/dbraw/zinc/37/34/79/487373479.db2.gz KTCUEWFTLSSWMG-SFYZADRCSA-N 1 0 199.298 0.679 20 0 ACADRO C[C@H](C[NH3+])NC(=O)N[C@@H]1CCC[C@H]1C 669464015 487373488 /nfs/dbraw/zinc/37/34/88/487373488.db2.gz CDRQMQVQQVCFND-IWSPIJDZSA-N 1 0 199.298 0.821 20 0 ACADRO C[C@H]([NH3+])CNC(=O)N[C@@H]1CCC[C@@H]1C 669464127 487373491 /nfs/dbraw/zinc/37/34/91/487373491.db2.gz WNLRHEZVABZBGL-XHNCKOQMSA-N 1 0 199.298 0.821 20 0 ACADRO C[C@H]([NH3+])CNC(=O)N[C@H]1CCC[C@@H]1C 669464124 487373497 /nfs/dbraw/zinc/37/34/97/487373497.db2.gz WNLRHEZVABZBGL-CIUDSAMLSA-N 1 0 199.298 0.821 20 0 ACADRO C[C@H]([NH3+])CNC(=O)N[C@@H]1CCC[C@H]1C 669464125 487373500 /nfs/dbraw/zinc/37/35/00/487373500.db2.gz WNLRHEZVABZBGL-HRDYMLBCSA-N 1 0 199.298 0.821 20 0 ACADRO C[NH2+]CCNC(=O)NC[C@H]1CC1(C)C 669478501 487373510 /nfs/dbraw/zinc/37/35/10/487373510.db2.gz FAZKPEXBNDTLHT-MRVPVSSYSA-N 1 0 199.298 0.551 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)NC[C@H]1CC1(C)C 669478551 487373514 /nfs/dbraw/zinc/37/35/14/487373514.db2.gz SEAYLLCCSOJWBL-HTQZYQBOSA-N 1 0 199.298 0.679 20 0 ACADRO C[C@H]([NH3+])CNC(=O)N[C@H]1CCC[C@H]1C 669464126 487373517 /nfs/dbraw/zinc/37/35/17/487373517.db2.gz WNLRHEZVABZBGL-VGMNWLOBSA-N 1 0 199.298 0.821 20 0 ACADRO CC1CC(NC(=O)N[C@@H](C)CC[NH3+])C1 669513625 487373633 /nfs/dbraw/zinc/37/36/33/487373633.db2.gz ZEXVNQDWTUYUMV-MGURRDGZSA-N 1 0 199.298 0.821 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)N[C@H]1CC=CCC1 669489640 487373636 /nfs/dbraw/zinc/37/36/36/487373636.db2.gz GEZZBPKHKAGEOZ-BDAKNGLRSA-N 1 0 197.282 0.742 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)NCCC1CC1 669504311 487373660 /nfs/dbraw/zinc/37/36/60/487373660.db2.gz KVXZTVNNIMVYHF-VIFPVBQESA-N 1 0 199.298 0.823 20 0 ACADRO C[C@H]([NH3+])CNC(=O)NCCC1CC1 669504383 487373664 /nfs/dbraw/zinc/37/36/64/487373664.db2.gz SUDQVHLKKGRPLL-ZETCQYMHSA-N 1 0 185.271 0.433 20 0 ACADRO C[C@H](C[NH3+])N(C)C(=O)NCCC1CC1 669504422 487373669 /nfs/dbraw/zinc/37/36/69/487373669.db2.gz XMKNEUZPVQILGM-MRVPVSSYSA-N 1 0 199.298 0.775 20 0 ACADRO CC[NH2+]CCNC(=O)NC1CC(C)C1 669513528 487373691 /nfs/dbraw/zinc/37/36/91/487373691.db2.gz CKAIXSWEXHQRGP-UHFFFAOYSA-N 1 0 199.298 0.694 20 0 ACADRO C[C@H](C[NH3+])NC(=O)NCCC1CC1 669504271 487373711 /nfs/dbraw/zinc/37/37/11/487373711.db2.gz HFCQCJFAONLAMH-SSDOTTSWSA-N 1 0 185.271 0.433 20 0 ACADRO C[NH2+]CCNC(=O)NCCC1CC1 669504538 487373714 /nfs/dbraw/zinc/37/37/14/487373714.db2.gz NKNPEYZWAMXWGA-UHFFFAOYSA-N 1 0 185.271 0.305 20 0 ACADRO [NH3+]CCNC(=O)NCCC1CC1 669504536 487373736 /nfs/dbraw/zinc/37/37/36/487373736.db2.gz MWHGOTLZWNYBHE-UHFFFAOYSA-N 1 0 171.244 0.044 20 0 ACADRO C[NH2+]CCNC(=O)NC1CC(C)C1 669513555 487373740 /nfs/dbraw/zinc/37/37/40/487373740.db2.gz IUTBDMJFFPZIMI-UHFFFAOYSA-N 1 0 185.271 0.304 20 0 ACADRO CC1CC(NC(=O)N(C)CCC[NH3+])C1 669513533 487373744 /nfs/dbraw/zinc/37/37/44/487373744.db2.gz CYICTZDICMVNGJ-UHFFFAOYSA-N 1 0 199.298 0.775 20 0 ACADRO C[C@H](C[NH3+])CNC(=O)NCCC1CC1 669504225 487373748 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193.250 0.978 20 0 ACADRO CN(C)c1cccc(CNC(N)=[NH2+])c1 848984902 582481652 /nfs/dbraw/zinc/48/16/52/582481652.db2.gz JIGKRWVQMKTYCD-UHFFFAOYSA-N 1 0 192.266 0.736 20 0 ACADRO C[C@@H](CNC(=[NH2+])N(C)C1CC1)N(C)C 848996743 582481772 /nfs/dbraw/zinc/48/17/72/582481772.db2.gz WCGJWFNJJQQZQN-QMMMGPOBSA-N 1 0 198.314 0.555 20 0 ACADRO C[C@@H]1C[C@H]1CNC(=[NH2+])N1CCC1 848990503 582481786 /nfs/dbraw/zinc/48/17/86/582481786.db2.gz PBQKYWWMQFOTAR-SFYZADRCSA-N 1 0 167.256 0.872 20 0 ACADRO C[C@H]1C[C@H]1CNC(=[NH2+])N1CCC1 848990504 582481849 /nfs/dbraw/zinc/48/18/49/582481849.db2.gz PBQKYWWMQFOTAR-YUMQZZPRSA-N 1 0 167.256 0.872 20 0 ACADRO C[C@H]1C[C@@H]1CNC(=[NH2+])N1CCC1 848990502 582481930 /nfs/dbraw/zinc/48/19/30/582481930.db2.gz PBQKYWWMQFOTAR-JGVFFNPUSA-N 1 0 167.256 0.872 20 0 ACADRO C[C@H](CNC(=[NH2+])N(C)C1CC1)N(C)C 848996742 582481932 /nfs/dbraw/zinc/48/19/32/582481932.db2.gz WCGJWFNJJQQZQN-MRVPVSSYSA-N 1 0 198.314 0.555 20 0 ACADRO COCC1(CCNC(N)=[NH2+])CCC1 849031206 582482081 /nfs/dbraw/zinc/48/20/81/582482081.db2.gz ACHAXOWAYGVPKF-UHFFFAOYSA-N 1 0 185.271 0.676 20 0 ACADRO C[C@@H]1Oc2ccccc2[C@H]1NC(N)=[NH2+] 849028464 582482142 /nfs/dbraw/zinc/48/21/42/582482142.db2.gz WPTBHFHISXKYMQ-RCOVLWMOSA-N 1 0 191.234 0.992 20 0 ACADRO CCc1ccnc(CNC(N)=[NH2+])c1 849026156 582482222 /nfs/dbraw/zinc/48/22/22/582482222.db2.gz LIECHOOEEGDMMN-UHFFFAOYSA-N 1 0 178.239 0.627 20 0 ACADRO CNC(=[NH2+])NC[C@@]1(O)CCCC1(C)C 849031416 582482251 /nfs/dbraw/zinc/48/22/51/582482251.db2.gz LQVALNDYPDRYCD-JTQLQIEISA-N 1 0 199.298 0.671 20 0 ACADRO CNC(=[NH2+])NC[C@]1(O)CCCC1(C)C 849031417 582482280 /nfs/dbraw/zinc/48/22/80/582482280.db2.gz LQVALNDYPDRYCD-SNVBAGLBSA-N 1 0 199.298 0.671 20 0 ACADRO CNC(=[NH2+])NCCc1nccnc1C 849033409 582482312 /nfs/dbraw/zinc/48/23/12/582482312.db2.gz ZOTLYKMJECZRKI-UHFFFAOYSA-N 1 0 193.254 0.071 20 0 ACADRO [NH2+]=C(NCCF)Nc1ccccn1 849025531 582482359 /nfs/dbraw/zinc/48/23/59/582482359.db2.gz MCBCMEFEQQPQSD-UHFFFAOYSA-N 1 0 182.202 0.987 20 0 ACADRO 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ACADRO COC(=O)[C@@H]1CCC[C@@H]1[NH2+]CC(C)=O 602837331 582506290 /nfs/dbraw/zinc/50/62/90/582506290.db2.gz UOACQJIQFKJYHE-BDAKNGLRSA-N 1 0 199.250 0.507 20 0 ACADRO COCC[N@@H+]1CC[C@@H](OC)C1 219445634 582506484 /nfs/dbraw/zinc/50/64/84/582506484.db2.gz VCSFHVPSXHSAHE-MRVPVSSYSA-N 1 0 159.229 0.354 20 0 ACADRO C1C[NH2+]C[C@H]2CCO[C@@H]2C1 24513788 582506996 /nfs/dbraw/zinc/50/69/96/582506996.db2.gz JOHMKRKCPSIXHW-HTQZYQBOSA-N 1 0 141.214 0.775 20 0 ACADRO CN(C)C(=O)CC[NH2+]CC1CC1 37751903 582507164 /nfs/dbraw/zinc/50/71/64/582507164.db2.gz SGSUAUQBVDZKHS-UHFFFAOYSA-N 1 0 170.256 0.464 20 0 ACADRO O[C@@H](C[NH2+]CC1CC1)COCC1CC1 37873430 582507241 /nfs/dbraw/zinc/50/72/41/582507241.db2.gz LDQIJHSEECMDSE-NSHDSACASA-N 1 0 199.294 0.774 20 0 ACADRO O[C@H](C[NH2+]CC1CC1)COCC1CC1 37873431 582507341 /nfs/dbraw/zinc/50/73/41/582507341.db2.gz LDQIJHSEECMDSE-LLVKDONJSA-N 1 0 199.294 0.774 20 0 ACADRO C[C@@H]1CN(C[C@@H]2CCC[NH2+]C2)CCO1 19423508 582507376 /nfs/dbraw/zinc/50/73/76/582507376.db2.gz HYFYICPTHVWGSX-GHMZBOCLSA-N 1 0 198.310 0.707 20 0 ACADRO C[C@H]1CN(C[C@@H]2CCC[NH2+]C2)CCO1 19423510 582507399 /nfs/dbraw/zinc/50/73/99/582507399.db2.gz HYFYICPTHVWGSX-WDEREUQCSA-N 1 0 198.310 0.707 20 0 ACADRO C[C@H](O)CC[NH2+][C@H](C)CCO 125452162 582507928 /nfs/dbraw/zinc/50/79/28/582507928.db2.gz OODGBITWODLSJJ-SFYZADRCSA-N 1 0 161.245 0.118 20 0 ACADRO Cc1cc(N)nc(N(C)[C@H](C)CO)[nH+]1 893740846 582508021 /nfs/dbraw/zinc/50/80/21/582508021.db2.gz ZQZCGIXOKOPYBO-SSDOTTSWSA-N 1 0 196.254 0.184 20 0 ACADRO Cc1ncoc1C[N@@H+]1CC[C@@H](CO)C1 893985515 582508540 /nfs/dbraw/zinc/50/85/40/582508540.db2.gz FLINRKUCFKYNCX-SECBINFHSA-N 1 0 196.250 0.797 20 0 ACADRO Cc1ncoc1C[N@@H+]1CC[C@H](O)C1 893947547 582508805 /nfs/dbraw/zinc/50/88/05/582508805.db2.gz YBLDGMVLNYOCNN-QMMMGPOBSA-N 1 0 182.223 0.550 20 0 ACADRO Cc1ncoc1C[N@@H+]1CC[C@H](CO)C1 893985516 582508980 /nfs/dbraw/zinc/50/89/80/582508980.db2.gz FLINRKUCFKYNCX-VIFPVBQESA-N 1 0 196.250 0.797 20 0 ACADRO CC(=O)OC[C@H](C)[NH2+]CC[C@H](C)O 894030709 582509089 /nfs/dbraw/zinc/50/90/89/582509089.db2.gz YIJFTMCVQGWVBR-YUMQZZPRSA-N 1 0 189.255 0.299 20 0 ACADRO Cc1cc(N)nc(N2CC[C@@H](F)C2)[nH+]1 894023089 582509116 /nfs/dbraw/zinc/50/91/16/582509116.db2.gz JSONSFYPNGEAPZ-SSDOTTSWSA-N 1 0 196.229 0.915 20 0 ACADRO CC(=O)OC[C@@H](C)[NH2+]CC[C@H](C)O 894030708 582509127 /nfs/dbraw/zinc/50/91/27/582509127.db2.gz YIJFTMCVQGWVBR-SFYZADRCSA-N 1 0 189.255 0.299 20 0 ACADRO Cc1cc(N)nc(N2CC[C@H](F)C2)[nH+]1 894023090 582509282 /nfs/dbraw/zinc/50/92/82/582509282.db2.gz JSONSFYPNGEAPZ-ZETCQYMHSA-N 1 0 196.229 0.915 20 0 ACADRO CC(=O)OC[C@@H](C)[NH2+]CCCCO 894081916 582509800 /nfs/dbraw/zinc/50/98/00/582509800.db2.gz JQGKHBFSPMSWFS-MRVPVSSYSA-N 1 0 189.255 0.300 20 0 ACADRO CC(=O)OC[C@H](C)[NH2+]CCCCO 894081917 582510072 /nfs/dbraw/zinc/51/00/72/582510072.db2.gz JQGKHBFSPMSWFS-QMMMGPOBSA-N 1 0 189.255 0.300 20 0 ACADRO CC[C@@H](CO)[NH2+]Cc1ocnc1C 894157598 582510528 /nfs/dbraw/zinc/51/05/28/582510528.db2.gz WHSAMBYGBGKFBQ-QMMMGPOBSA-N 1 0 184.239 0.844 20 0 ACADRO CC[C@H](CO)[NH2+]Cc1ocnc1C 894157597 582510591 /nfs/dbraw/zinc/51/05/91/582510591.db2.gz WHSAMBYGBGKFBQ-MRVPVSSYSA-N 1 0 184.239 0.844 20 0 ACADRO C[NH2+]CCN(C)C(=O)NC1CC(C)C1 841849511 582511402 /nfs/dbraw/zinc/51/14/02/582511402.db2.gz YMRTXZDNYULKPS-UHFFFAOYSA-N 1 0 199.298 0.646 20 0 ACADRO CCC[N@H+](C)[C@@H]1CCCCNC1=O 726866835 582511761 /nfs/dbraw/zinc/51/17/61/582511761.db2.gz QMQNDZHKZAFYSL-SECBINFHSA-N 1 0 184.283 0.997 20 0 ACADRO CCC[N@H+](C)[C@H]1CCCCNC1=O 726866846 582511774 /nfs/dbraw/zinc/51/17/74/582511774.db2.gz QMQNDZHKZAFYSL-VIFPVBQESA-N 1 0 184.283 0.997 20 0 ACADRO O=C1C[N@H+](CC2CCCC2)CCCN1 726843349 582511975 /nfs/dbraw/zinc/51/19/75/582511975.db2.gz BPKVXBWHBJWAIG-UHFFFAOYSA-N 1 0 196.294 0.999 20 0 ACADRO COCCOC[C@H](C)[NH2+]CCF 894223208 582512273 /nfs/dbraw/zinc/51/22/73/582512273.db2.gz SMQDBLUAEGZGCP-QMMMGPOBSA-N 1 0 179.235 0.597 20 0 ACADRO COCCOC[C@@H](C)[NH2+]CCF 894223203 582512407 /nfs/dbraw/zinc/51/24/07/582512407.db2.gz SMQDBLUAEGZGCP-MRVPVSSYSA-N 1 0 179.235 0.597 20 0 ACADRO CC1(C)CNCC[N@@H+]1C[C@H]1CCOC1 82475297 582512589 /nfs/dbraw/zinc/51/25/89/582512589.db2.gz HZEYRWNNHCXTER-SNVBAGLBSA-N 1 0 198.310 0.707 20 0 ACADRO COC[C@H]1CC[N@@H+]([C@@H]2CCOC2=O)C1 739922553 582512605 /nfs/dbraw/zinc/51/26/05/582512605.db2.gz SEZKQFQGHVYJHV-DTWKUNHWSA-N 1 0 199.250 0.270 20 0 ACADRO Cc1ncoc1C[NH2+]CC(C)(C)O 894262322 582512707 /nfs/dbraw/zinc/51/27/07/582512707.db2.gz ZDVQORJKUPAZBC-UHFFFAOYSA-N 1 0 184.239 0.844 20 0 ACADRO COC[C@@H]1CC[N@@H+]([C@H]2CCOC2=O)C1 739922551 582512770 /nfs/dbraw/zinc/51/27/70/582512770.db2.gz SEZKQFQGHVYJHV-BDAKNGLRSA-N 1 0 199.250 0.270 20 0 ACADRO COC[C@H]1CC[N@@H+]([C@H]2CCOC2=O)C1 739922556 582512795 /nfs/dbraw/zinc/51/27/95/582512795.db2.gz SEZKQFQGHVYJHV-IUCAKERBSA-N 1 0 199.250 0.270 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)NCC1(C)CC1 841851566 582512808 /nfs/dbraw/zinc/51/28/08/582512808.db2.gz MPXJGLHWXNMBMK-ZETCQYMHSA-N 1 0 185.271 0.433 20 0 ACADRO CCOCCN1CC[NH2+]CC1(C)C 82475279 582512815 /nfs/dbraw/zinc/51/28/15/582512815.db2.gz BYMDFDKXCKQXPK-UHFFFAOYSA-N 1 0 186.299 0.707 20 0 ACADRO CCC(F)(F)C(=O)N1CC[NH2+]CC1 205301575 582512818 /nfs/dbraw/zinc/51/28/18/582512818.db2.gz VYHGGZHLOXOBEL-UHFFFAOYSA-N 1 0 192.209 0.464 20 0 ACADRO CCC(=O)N1CCC([C@H](C)[NH3+])CC1 82474813 582512828 /nfs/dbraw/zinc/51/28/28/582512828.db2.gz UGPUUVMLCHMKLA-QMMMGPOBSA-N 1 0 184.283 0.982 20 0 ACADRO CC1(C)CNCC[N@@H+]1C[C@@H]1CCOC1 82475296 582512836 /nfs/dbraw/zinc/51/28/36/582512836.db2.gz HZEYRWNNHCXTER-JTQLQIEISA-N 1 0 198.310 0.707 20 0 ACADRO COC[C@@H]1CC[N@@H+]([C@@H]2CCOC2=O)C1 739922559 582512844 /nfs/dbraw/zinc/51/28/44/582512844.db2.gz SEZKQFQGHVYJHV-RKDXNWHRSA-N 1 0 199.250 0.270 20 0 ACADRO Cc1ncoc1C[NH2+]CC1(O)CCC1 894262243 582513045 /nfs/dbraw/zinc/51/30/45/582513045.db2.gz XULRPEBVIBEOOJ-UHFFFAOYSA-N 1 0 196.250 0.988 20 0 ACADRO COCCCN1CC[NH2+]CC1(C)C 82475251 582513114 /nfs/dbraw/zinc/51/31/14/582513114.db2.gz UHURTUPZTCEURF-UHFFFAOYSA-N 1 0 186.299 0.707 20 0 ACADRO CCC(=O)N1CCC([C@@H](C)[NH3+])CC1 82474812 582513119 /nfs/dbraw/zinc/51/31/19/582513119.db2.gz UGPUUVMLCHMKLA-MRVPVSSYSA-N 1 0 184.283 0.982 20 0 ACADRO Cc1ncoc1C[NH2+][C@@H](C)CCO 894283844 582513515 /nfs/dbraw/zinc/51/35/15/582513515.db2.gz KMWUYZDDLMEUCL-ZETCQYMHSA-N 1 0 184.239 0.844 20 0 ACADRO c1cnc(N2CC[N@@H+]3CC[C@H]2C3)nc1 307163873 582513689 /nfs/dbraw/zinc/51/36/89/582513689.db2.gz DBVSXERYKWQLNH-VIFPVBQESA-N 1 0 190.250 0.371 20 0 ACADRO Cc1ncoc1C[NH2+][C@H](C)CCO 894283843 582513750 /nfs/dbraw/zinc/51/37/50/582513750.db2.gz KMWUYZDDLMEUCL-SSDOTTSWSA-N 1 0 184.239 0.844 20 0 ACADRO Cc1ncoc1C[NH2+]CC[C@H](C)O 894273649 582513896 /nfs/dbraw/zinc/51/38/96/582513896.db2.gz QPOIKSPLWCKIJZ-ZETCQYMHSA-N 1 0 184.239 0.844 20 0 ACADRO Cc1ncoc1C[NH2+]CC1(CO)CC1 894325595 582514038 /nfs/dbraw/zinc/51/40/38/582514038.db2.gz WFADDHNGKSWPFH-UHFFFAOYSA-N 1 0 196.250 0.845 20 0 ACADRO Cc1ncoc1C[NH2+]CCN1CCC1 894354807 582514210 /nfs/dbraw/zinc/51/42/10/582514210.db2.gz OHLJVJNBWCOLRV-UHFFFAOYSA-N 1 0 195.266 0.778 20 0 ACADRO [NH3+]CCNC(=O)NCCC1CCC1 841858084 582514240 /nfs/dbraw/zinc/51/42/40/582514240.db2.gz MZTHNHDDFCTVAD-UHFFFAOYSA-N 1 0 185.271 0.435 20 0 ACADRO C[NH2+]CCNC(=O)NCCC1CCC1 841858017 582514381 /nfs/dbraw/zinc/51/43/81/582514381.db2.gz METJLXWJYDDDML-UHFFFAOYSA-N 1 0 199.298 0.695 20 0 ACADRO C1CC[C@H](CN2CCOCC2)C[NH2+]C1 211409288 582514388 /nfs/dbraw/zinc/51/43/88/582514388.db2.gz RNVACRWVGXTBDL-NSHDSACASA-N 1 0 198.310 0.708 20 0 ACADRO N[C@H]1C[NH2+]C[C@@H]1c1cccs1 211402287 582514475 /nfs/dbraw/zinc/51/44/75/582514475.db2.gz KGKIXPKUXNSBPH-BQBZGAKWSA-N 1 0 168.265 0.762 20 0 ACADRO CCC(=O)N[C@@H]1CC[C@@H]([NH3+])C1 211421877 582514480 /nfs/dbraw/zinc/51/44/80/582514480.db2.gz YMXIZTOQNGSJKK-RNFRBKRXSA-N 1 0 156.229 0.392 20 0 ACADRO Cc1ncoc1C[NH2+]C1(CO)CCC1 894375038 582514496 /nfs/dbraw/zinc/51/44/96/582514496.db2.gz LZVGETBBHHAXSB-UHFFFAOYSA-N 1 0 196.250 0.988 20 0 ACADRO CCC(=O)NC[C@@H]1CC[C@H]([NH3+])C1 211423447 582514554 /nfs/dbraw/zinc/51/45/54/582514554.db2.gz BRHVLAUFOQKBDN-SFYZADRCSA-N 1 0 170.256 0.640 20 0 ACADRO Cc1ncoc1C[NH2+][C@H]1CCOC1 894355018 582514626 /nfs/dbraw/zinc/51/46/26/582514626.db2.gz QJEXKYUZYNUMHV-QMMMGPOBSA-N 1 0 182.223 0.862 20 0 ACADRO N[C@H]1C[NH2+]C[C@H]1c1cccs1 211402224 582514629 /nfs/dbraw/zinc/51/46/29/582514629.db2.gz KGKIXPKUXNSBPH-RQJHMYQMSA-N 1 0 168.265 0.762 20 0 ACADRO N[C@@H]1C[NH2+]C[C@@H]1c1cccs1 211402432 582514634 /nfs/dbraw/zinc/51/46/34/582514634.db2.gz KGKIXPKUXNSBPH-NKWVEPMBSA-N 1 0 168.265 0.762 20 0 ACADRO CCC(=O)N[C@H]1CC[C@H]([NH3+])C1 211421799 582514637 /nfs/dbraw/zinc/51/46/37/582514637.db2.gz YMXIZTOQNGSJKK-BQBZGAKWSA-N 1 0 156.229 0.392 20 0 ACADRO C1CC[C@@H](CN2CCOCC2)C[NH2+]C1 211409220 582514645 /nfs/dbraw/zinc/51/46/45/582514645.db2.gz RNVACRWVGXTBDL-LLVKDONJSA-N 1 0 198.310 0.708 20 0 ACADRO CCC(=O)NC[C@@H]1CC[C@@H]([NH3+])C1 211423597 582514654 /nfs/dbraw/zinc/51/46/54/582514654.db2.gz BRHVLAUFOQKBDN-HTQZYQBOSA-N 1 0 170.256 0.640 20 0 ACADRO CCC(=O)N[C@@H]1CC[C@H]([NH3+])C1 211421728 582514670 /nfs/dbraw/zinc/51/46/70/582514670.db2.gz YMXIZTOQNGSJKK-NKWVEPMBSA-N 1 0 156.229 0.392 20 0 ACADRO Cc1ncoc1C[NH2+][C@@H]1CCOC1 894355005 582514676 /nfs/dbraw/zinc/51/46/76/582514676.db2.gz QJEXKYUZYNUMHV-MRVPVSSYSA-N 1 0 182.223 0.862 20 0 ACADRO N[C@@H]1C[NH2+]C[C@H]1c1cccs1 211402366 582514760 /nfs/dbraw/zinc/51/47/60/582514760.db2.gz KGKIXPKUXNSBPH-RNFRBKRXSA-N 1 0 168.265 0.762 20 0 ACADRO Cc1ncoc1C[NH2+]C(C)(C)CO 894391108 582515051 /nfs/dbraw/zinc/51/50/51/582515051.db2.gz ATZHDVVQTLHKMB-UHFFFAOYSA-N 1 0 184.239 0.844 20 0 ACADRO CC[C@@H]1CN(C(=O)OC)CC[C@H]1[NH3+] 147349821 582515650 /nfs/dbraw/zinc/51/56/50/582515650.db2.gz JPLQQXXWPZBADY-HTQZYQBOSA-N 1 0 186.255 0.812 20 0 ACADRO Cc1ncoc1C[N@@H+](C)C1CC(O)C1 894461218 582515657 /nfs/dbraw/zinc/51/56/57/582515657.db2.gz FDQPSLJEAJOQKP-UHFFFAOYSA-N 1 0 196.250 0.938 20 0 ACADRO CSCC[C@@H](C)NC(=O)C[NH3+] 147370064 582515681 /nfs/dbraw/zinc/51/56/81/582515681.db2.gz VEDPILUGGGHSEB-ZCFIWIBFSA-N 1 0 176.285 0.203 20 0 ACADRO Cc1ncoc1C[N@@H+](C)C[C@@H](C)O 894451052 582515738 /nfs/dbraw/zinc/51/57/38/582515738.db2.gz ZLUJAMKCFRPHQQ-SSDOTTSWSA-N 1 0 184.239 0.796 20 0 ACADRO Cc1ncoc1C[N@@H+](C)C[C@H](C)O 894451053 582515774 /nfs/dbraw/zinc/51/57/74/582515774.db2.gz ZLUJAMKCFRPHQQ-ZETCQYMHSA-N 1 0 184.239 0.796 20 0 ACADRO Cc1nnc([C@H](C)[NH2+][C@H](C)CCO)[nH]1 894468139 582515822 /nfs/dbraw/zinc/51/58/22/582515822.db2.gz UBMGTTQHJIRTLH-RQJHMYQMSA-N 1 0 198.270 0.535 20 0 ACADRO CC[C@H]1CN(C(=O)OC)CC[C@H]1[NH3+] 147349979 582515909 /nfs/dbraw/zinc/51/59/09/582515909.db2.gz JPLQQXXWPZBADY-JGVFFNPUSA-N 1 0 186.255 0.812 20 0 ACADRO CC[C@H]1CN(C(=O)OC)CC[C@@H]1[NH3+] 147349532 582515941 /nfs/dbraw/zinc/51/59/41/582515941.db2.gz JPLQQXXWPZBADY-YUMQZZPRSA-N 1 0 186.255 0.812 20 0 ACADRO Cc1nnc([C@@H](C)[NH2+][C@@H](C)CCO)[nH]1 894468136 582516010 /nfs/dbraw/zinc/51/60/10/582516010.db2.gz UBMGTTQHJIRTLH-NKWVEPMBSA-N 1 0 198.270 0.535 20 0 ACADRO CSCC[C@H](C)NC(=O)C[NH3+] 147370277 582516252 /nfs/dbraw/zinc/51/62/52/582516252.db2.gz VEDPILUGGGHSEB-LURJTMIESA-N 1 0 176.285 0.203 20 0 ACADRO Cc1nnc([C@@H](C)[NH2+][C@H](C)CCO)[nH]1 894468137 582516277 /nfs/dbraw/zinc/51/62/77/582516277.db2.gz UBMGTTQHJIRTLH-RNFRBKRXSA-N 1 0 198.270 0.535 20 0 ACADRO Cc1nnc([C@H](C)[NH2+][C@@H](C)CCO)[nH]1 894468129 582516303 /nfs/dbraw/zinc/51/63/03/582516303.db2.gz UBMGTTQHJIRTLH-BQBZGAKWSA-N 1 0 198.270 0.535 20 0 ACADRO CC[C@@H]1CN(C(=O)OC)CC[C@@H]1[NH3+] 147349389 582516387 /nfs/dbraw/zinc/51/63/87/582516387.db2.gz JPLQQXXWPZBADY-SFYZADRCSA-N 1 0 186.255 0.812 20 0 ACADRO Cc1cnc([C@@H]2CC[NH2+]C2)nc1 147375140 582516500 /nfs/dbraw/zinc/51/65/00/582516500.db2.gz ASOHLANYDZFPHF-MRVPVSSYSA-N 1 0 163.224 0.862 20 0 ACADRO Cc1ncoc1C[NH2+]CCCCO 894579794 582516626 /nfs/dbraw/zinc/51/66/26/582516626.db2.gz OTWJTBFOSXRCDQ-UHFFFAOYSA-N 1 0 184.239 0.845 20 0 ACADRO CC[C@@H](O)CNc1nc(N)cc(C)[nH+]1 894552026 582516813 /nfs/dbraw/zinc/51/68/13/582516813.db2.gz XYINPOIODRBMOU-SSDOTTSWSA-N 1 0 196.254 0.550 20 0 ACADRO Cc1ncoc1C[N@H+]1C[C@@H](O)C[C@H]1C 894539359 582516846 /nfs/dbraw/zinc/51/68/46/582516846.db2.gz QUNRETHVWXEDCN-APPZFPTMSA-N 1 0 196.250 0.938 20 0 ACADRO Cc1cnc([C@H]2CC[NH2+]C2)nc1 147375311 582516901 /nfs/dbraw/zinc/51/69/01/582516901.db2.gz ASOHLANYDZFPHF-QMMMGPOBSA-N 1 0 163.224 0.862 20 0 ACADRO Cc1ncoc1C[N@H+]1C[C@H](O)C[C@H]1C 894539362 582516939 /nfs/dbraw/zinc/51/69/39/582516939.db2.gz QUNRETHVWXEDCN-VXNVDRBHSA-N 1 0 196.250 0.938 20 0 ACADRO Cc1ncoc1C[N@H+]1C[C@H](O)C[C@@H]1C 894539361 582516962 /nfs/dbraw/zinc/51/69/62/582516962.db2.gz QUNRETHVWXEDCN-IONNQARKSA-N 1 0 196.250 0.938 20 0 ACADRO Cc1cc(N)nc(N[C@H]2C[C@H](O)C2)[nH+]1 894640407 582517256 /nfs/dbraw/zinc/51/72/56/582517256.db2.gz CDGZLMXJRUYSQG-LJGSYFOKSA-N 1 0 194.238 0.302 20 0 ACADRO Cc1ncoc1C[N@H+](C)CCCO 894663437 582517302 /nfs/dbraw/zinc/51/73/02/582517302.db2.gz RIMZGYDGKLDMFU-UHFFFAOYSA-N 1 0 184.239 0.797 20 0 ACADRO Cc1ncoc1C[N@H+]1C[C@@H](O)C[C@@H]1C 894539360 582517331 /nfs/dbraw/zinc/51/73/31/582517331.db2.gz QUNRETHVWXEDCN-CBAPKCEASA-N 1 0 196.250 0.938 20 0 ACADRO C[C@H](CCO)[NH2+][C@@H]1CCC[C@@H]1CO 894769523 582517502 /nfs/dbraw/zinc/51/75/02/582517502.db2.gz OABAOLAOVCQLCR-OPRDCNLKSA-N 1 0 187.283 0.508 20 0 ACADRO C[C@H](CCO)CC[NH2+][C@H](C)CCO 894669677 582517516 /nfs/dbraw/zinc/51/75/16/582517516.db2.gz WRQYLKAZGWUEFK-VHSXEESVSA-N 1 0 189.299 0.756 20 0 ACADRO C[C@@H](CCO)[NH2+][C@@H]1CCC[C@@H]1CO 894769521 582517569 /nfs/dbraw/zinc/51/75/69/582517569.db2.gz OABAOLAOVCQLCR-IVZWLZJFSA-N 1 0 187.283 0.508 20 0 ACADRO CC[C@H]([NH2+][C@@H](C)CCO)[C@@H](C)O 894734604 582517571 /nfs/dbraw/zinc/51/75/71/582517571.db2.gz INONSCWXBXELIZ-YIZRAAEISA-N 1 0 175.272 0.506 20 0 ACADRO C[C@@H](CCO)[NH2+]CCC(C)(C)CO 894682451 582517572 /nfs/dbraw/zinc/51/75/72/582517572.db2.gz UYBCJWWCWDIWJJ-VIFPVBQESA-N 1 0 189.299 0.756 20 0 ACADRO CC[C@H]([NH2+][C@H](C)CCO)[C@H](C)O 894734603 582517574 /nfs/dbraw/zinc/51/75/74/582517574.db2.gz INONSCWXBXELIZ-VGMNWLOBSA-N 1 0 175.272 0.506 20 0 ACADRO C[C@H](CCO)[NH2+]C[C@H](O)C1CCC1 894777204 582517581 /nfs/dbraw/zinc/51/75/81/582517581.db2.gz NXDMXRHCNKHKSG-SCZZXKLOSA-N 1 0 187.283 0.508 20 0 ACADRO C[C@H](CCO)CC[NH2+][C@@H](C)CCO 894669676 582517588 /nfs/dbraw/zinc/51/75/88/582517588.db2.gz WRQYLKAZGWUEFK-UWVGGRQHSA-N 1 0 189.299 0.756 20 0 ACADRO CC(=O)OC[C@@H](C)[NH2+][C@H]1C[C@@H](O)C1 894779372 582517724 /nfs/dbraw/zinc/51/77/24/582517724.db2.gz XFKIVNWXGKLMOZ-VDAHYXPESA-N 1 0 187.239 0.051 20 0 ACADRO C[C@@H](CCCO)C[NH2+][C@H](C)CCO 894682446 582517738 /nfs/dbraw/zinc/51/77/38/582517738.db2.gz UULNESSIQSVZLR-VHSXEESVSA-N 1 0 189.299 0.756 20 0 ACADRO C[C@H](CCCO)C[NH2+][C@H](C)CCO 894682444 582517817 /nfs/dbraw/zinc/51/78/17/582517817.db2.gz UULNESSIQSVZLR-NXEZZACHSA-N 1 0 189.299 0.756 20 0 ACADRO C[C@@H](CCCO)C[NH2+][C@@H](C)CCO 894682445 582517820 /nfs/dbraw/zinc/51/78/20/582517820.db2.gz UULNESSIQSVZLR-UWVGGRQHSA-N 1 0 189.299 0.756 20 0 ACADRO C[C@H](CCO)[NH2+]C[C@@H](O)C1CCC1 894777203 582517890 /nfs/dbraw/zinc/51/78/90/582517890.db2.gz NXDMXRHCNKHKSG-PSASIEDQSA-N 1 0 187.283 0.508 20 0 ACADRO CC(=O)OC[C@H](C)[NH2+][C@H]1C[C@@H](O)C1 894779371 582517900 /nfs/dbraw/zinc/51/79/00/582517900.db2.gz XFKIVNWXGKLMOZ-CNUIFLNQSA-N 1 0 187.239 0.051 20 0 ACADRO C[C@@H](CCO)[NH2+]C[C@@H](O)C1CCC1 894777205 582517903 /nfs/dbraw/zinc/51/79/03/582517903.db2.gz NXDMXRHCNKHKSG-WCBMZHEXSA-N 1 0 187.283 0.508 20 0 ACADRO CCC(=O)N[C@H]1C[C@@H]([NH3+])C1(C)C 122130941 582517909 /nfs/dbraw/zinc/51/79/09/582517909.db2.gz OFRYHTMFLROAAX-RQJHMYQMSA-N 1 0 170.256 0.638 20 0 ACADRO CC[C@H]([NH2+][C@@H](C)CCO)[C@H](C)O 894734601 582517927 /nfs/dbraw/zinc/51/79/27/582517927.db2.gz INONSCWXBXELIZ-CIUDSAMLSA-N 1 0 175.272 0.506 20 0 ACADRO Cc1ncoc1CN(C)CC[NH+](C)C 894762461 582517959 /nfs/dbraw/zinc/51/79/59/582517959.db2.gz GSKIJNXOTPCRTO-UHFFFAOYSA-N 1 0 197.282 0.976 20 0 ACADRO Cc1ncoc1C[N@H+](C)CCC(N)=O 894755247 582517962 /nfs/dbraw/zinc/51/79/62/582517962.db2.gz PSFYHWWGEVLZHG-UHFFFAOYSA-N 1 0 197.238 0.290 20 0 ACADRO C[C@@H](CCO)CC[NH2+][C@H](C)CCO 894669675 582517968 /nfs/dbraw/zinc/51/79/68/582517968.db2.gz WRQYLKAZGWUEFK-NXEZZACHSA-N 1 0 189.299 0.756 20 0 ACADRO Cc1ncoc1C[NH2+][C@@H](C)[C@H](C)O 894770833 582517972 /nfs/dbraw/zinc/51/79/72/582517972.db2.gz SHNGSUKGQRYMPR-XPUUQOCRSA-N 1 0 184.239 0.842 20 0 ACADRO C[C@H](CCO)[NH2+]CCC(C)(C)CO 894682450 582517996 /nfs/dbraw/zinc/51/79/96/582517996.db2.gz UYBCJWWCWDIWJJ-SECBINFHSA-N 1 0 189.299 0.756 20 0 ACADRO C[C@@H](CCO)[NH2+]C[C@H](O)C1CCC1 894777206 582518003 /nfs/dbraw/zinc/51/80/03/582518003.db2.gz NXDMXRHCNKHKSG-WPRPVWTQSA-N 1 0 187.283 0.508 20 0 ACADRO CC[C@H]([NH2+][C@H](C)CCO)[C@@H](C)O 894734602 582518005 /nfs/dbraw/zinc/51/80/05/582518005.db2.gz INONSCWXBXELIZ-HLTSFMKQSA-N 1 0 175.272 0.506 20 0 ACADRO C[C@H](CCO)[NH2+]CCC1(CO)CC1 894742730 582518092 /nfs/dbraw/zinc/51/80/92/582518092.db2.gz IDNQGJASEXPKKB-SECBINFHSA-N 1 0 187.283 0.510 20 0 ACADRO C[C@@H](CCO)[NH2+]CCC1(CO)CC1 894742731 582518105 /nfs/dbraw/zinc/51/81/05/582518105.db2.gz IDNQGJASEXPKKB-VIFPVBQESA-N 1 0 187.283 0.510 20 0 ACADRO FC1CC[NH+](CCn2cncn2)CC1 880239533 582518117 /nfs/dbraw/zinc/51/81/17/582518117.db2.gz KGWXZOHUXLGMTM-UHFFFAOYSA-N 1 0 198.245 0.712 20 0 ACADRO Cc1ncoc1C[NH2+][C@@H](C)[C@@H](C)O 894770831 582518122 /nfs/dbraw/zinc/51/81/22/582518122.db2.gz SHNGSUKGQRYMPR-POYBYMJQSA-N 1 0 184.239 0.842 20 0 ACADRO Cc1ncoc1C[NH2+][C@H](C)[C@@H](C)O 894770830 582518145 /nfs/dbraw/zinc/51/81/45/582518145.db2.gz SHNGSUKGQRYMPR-HTRCEHHLSA-N 1 0 184.239 0.842 20 0 ACADRO Cc1ncoc1C[NH2+][C@H](C)[C@H](C)O 894770832 582518173 /nfs/dbraw/zinc/51/81/73/582518173.db2.gz SHNGSUKGQRYMPR-SVRRBLITSA-N 1 0 184.239 0.842 20 0 ACADRO C[C@@H](CCO)[NH2+]C[C@H](C)CCCO 894682447 582518206 /nfs/dbraw/zinc/51/82/06/582518206.db2.gz UULNESSIQSVZLR-ZJUUUORDSA-N 1 0 189.299 0.756 20 0 ACADRO Cc1ncoc1C[N@@H+](C)[C@H](C)CO 894769278 582518211 /nfs/dbraw/zinc/51/82/11/582518211.db2.gz AYIHANZOFHULPQ-SSDOTTSWSA-N 1 0 184.239 0.796 20 0 ACADRO C[C@@H](CCO)[NH2+]CC[C@@H](C)CCO 894669678 582518231 /nfs/dbraw/zinc/51/82/31/582518231.db2.gz WRQYLKAZGWUEFK-ZJUUUORDSA-N 1 0 189.299 0.756 20 0 ACADRO CC[C@H](C)CN1CCO[C@@H](C[NH3+])C1 224519167 582518402 /nfs/dbraw/zinc/51/84/02/582518402.db2.gz QXZVKHIQXOOZQE-UWVGGRQHSA-N 1 0 186.299 0.692 20 0 ACADRO CCC(=O)[C@H]1CSCC[NH2+]1 122460582 582518423 /nfs/dbraw/zinc/51/84/23/582518423.db2.gz CVYCJUWGYXZJCI-ZCFIWIBFSA-N 1 0 159.254 0.671 20 0 ACADRO CCC(=O)[C@@H]1CSCC[NH2+]1 122460449 582518435 /nfs/dbraw/zinc/51/84/35/582518435.db2.gz CVYCJUWGYXZJCI-LURJTMIESA-N 1 0 159.254 0.671 20 0 ACADRO C[NH2+]C[C@H](C)NC(=O)C1CC1 307679650 582518463 /nfs/dbraw/zinc/51/84/63/582518463.db2.gz RTDOCHRQQHQIGX-LURJTMIESA-N 1 0 156.229 0.121 20 0 ACADRO CC[C@@H](C)CN1CCO[C@@H](C[NH3+])C1 224519123 582518495 /nfs/dbraw/zinc/51/84/95/582518495.db2.gz QXZVKHIQXOOZQE-ZJUUUORDSA-N 1 0 186.299 0.692 20 0 ACADRO C[NH2+]C[C@@H](C)NC(=O)C1CC1 307679651 582518618 /nfs/dbraw/zinc/51/86/18/582518618.db2.gz RTDOCHRQQHQIGX-ZCFIWIBFSA-N 1 0 156.229 0.121 20 0 ACADRO CN1C[C@H]([NH2+]CC2(C)CC2)CC1=O 306294040 582519208 /nfs/dbraw/zinc/51/92/08/582519208.db2.gz VTYAWJCQCLOPJY-MRVPVSSYSA-N 1 0 182.267 0.607 20 0 ACADRO Cc1nnc(N2CC([NH+](C)C)C2)o1 306495172 582519617 /nfs/dbraw/zinc/51/96/17/582519617.db2.gz BMOPYWWCZZGYIY-UHFFFAOYSA-N 1 0 182.227 0.128 20 0 ACADRO [NH3+][C@@H]1CC[C@]2(CO)C[C@H]12 306552801 582519934 /nfs/dbraw/zinc/51/99/34/582519934.db2.gz DKIDOZNBDLMVGW-FSDSQADBSA-N 1 0 127.187 0.106 20 0 ACADRO Cc1cc(N)nn1C[C@H]1CCC[N@H+]1C 306697514 582519967 /nfs/dbraw/zinc/51/99/67/582519967.db2.gz ZOIWAPNLCKABIO-SECBINFHSA-N 1 0 194.282 0.868 20 0 ACADRO [NH3+]CC1([C@H](O)[C@H]2CCCO2)CC1 306694812 582519970 /nfs/dbraw/zinc/51/99/70/582519970.db2.gz UCXDECHTYWRSEC-HTQZYQBOSA-N 1 0 171.240 0.265 20 0 ACADRO CO[C@@H]1C[C@](O)(CC[NH3+])C12CCC2 306676460 582520109 /nfs/dbraw/zinc/52/01/09/582520109.db2.gz WCTDBWNCHNIBCV-PSASIEDQSA-N 1 0 185.267 0.655 20 0 ACADRO CC(C)C[NH2+]C[C@H]1COCO1 894876490 582520194 /nfs/dbraw/zinc/52/01/94/582520194.db2.gz OVKAJRZHVJEGTI-QMMMGPOBSA-N 1 0 159.229 0.605 20 0 ACADRO CCOC[C@@H](C)[NH2+]C[C@H]1COCO1 894875349 582520207 /nfs/dbraw/zinc/52/02/07/582520207.db2.gz CCKHNVCCHHDNLJ-BDAKNGLRSA-N 1 0 189.255 0.374 20 0 ACADRO c1ccc(C[NH2+]C[C@@H]2COCO2)nc1 894872090 582520228 /nfs/dbraw/zinc/52/02/28/582520228.db2.gz XQLCYNIJCHUWON-SNVBAGLBSA-N 1 0 194.234 0.544 20 0 ACADRO Cc1n[nH]cc1C[NH2+]C[C@H]1COCO1 894870835 582520233 /nfs/dbraw/zinc/52/02/33/582520233.db2.gz NPPNADAYMZXIJG-VIFPVBQESA-N 1 0 197.238 0.181 20 0 ACADRO C1=C(C[NH2+]C[C@H]2COCO2)COCC1 894874335 582520269 /nfs/dbraw/zinc/52/02/69/582520269.db2.gz XOGHNLHZJOJEEY-JTQLQIEISA-N 1 0 199.250 0.296 20 0 ACADRO c1coc(C[NH2+]C[C@H]2COCO2)c1 894869727 582520323 /nfs/dbraw/zinc/52/03/23/582520323.db2.gz CYVUQULRDMSEIF-VIFPVBQESA-N 1 0 183.207 0.742 20 0 ACADRO Cn1cccc1C[NH2+]C[C@@H]1COCO1 894872125 582520377 /nfs/dbraw/zinc/52/03/77/582520377.db2.gz YSEBFZBLZDHZNL-SNVBAGLBSA-N 1 0 196.250 0.488 20 0 ACADRO c1cncc(C[NH2+]C[C@@H]2COCO2)c1 894869789 582520432 /nfs/dbraw/zinc/52/04/32/582520432.db2.gz FASQGWTWOVHCGD-SNVBAGLBSA-N 1 0 194.234 0.544 20 0 ACADRO c1cncc(C[NH2+]C[C@H]2COCO2)c1 894869788 582520436 /nfs/dbraw/zinc/52/04/36/582520436.db2.gz FASQGWTWOVHCGD-JTQLQIEISA-N 1 0 194.234 0.544 20 0 ACADRO c1cc(C[NH2+]C[C@@H]2COCO2)ccn1 894869752 582520466 /nfs/dbraw/zinc/52/04/66/582520466.db2.gz DSXAXRPYBQSVDS-SNVBAGLBSA-N 1 0 194.234 0.544 20 0 ACADRO c1coc(C[NH2+]C[C@@H]2COCO2)c1 894869722 582520487 /nfs/dbraw/zinc/52/04/87/582520487.db2.gz CYVUQULRDMSEIF-SECBINFHSA-N 1 0 183.207 0.742 20 0 ACADRO CC[C@@H](N)c1nc(C2([NH3+])CCC2)no1 306929222 582520590 /nfs/dbraw/zinc/52/05/90/582520590.db2.gz CJXJZAADDPESFD-ZCFIWIBFSA-N 1 0 196.254 0.817 20 0 ACADRO Cn1cccc1C[NH2+]C[C@H]1COCO1 894872124 582520586 /nfs/dbraw/zinc/52/05/86/582520586.db2.gz YSEBFZBLZDHZNL-JTQLQIEISA-N 1 0 196.250 0.488 20 0 ACADRO CCOC[C@H](C)[NH2+]C[C@@H]1COCO1 894875350 582520598 /nfs/dbraw/zinc/52/05/98/582520598.db2.gz CCKHNVCCHHDNLJ-DTWKUNHWSA-N 1 0 189.255 0.374 20 0 ACADRO C1CC([NH2+]C[C@H]2COCO2)CCO1 894876468 582520601 /nfs/dbraw/zinc/52/06/01/582520601.db2.gz NWOYXQMOOODIRL-VIFPVBQESA-N 1 0 187.239 0.128 20 0 ACADRO c1cc(C[NH2+]C[C@H]2COCO2)ccn1 894869749 582520631 /nfs/dbraw/zinc/52/06/31/582520631.db2.gz DSXAXRPYBQSVDS-JTQLQIEISA-N 1 0 194.234 0.544 20 0 ACADRO CC(C)C[NH2+]C[C@@H]1COCO1 894876489 582520652 /nfs/dbraw/zinc/52/06/52/582520652.db2.gz OVKAJRZHVJEGTI-MRVPVSSYSA-N 1 0 159.229 0.605 20 0 ACADRO C1=C(C[NH2+]C[C@@H]2COCO2)COCC1 894874336 582520677 /nfs/dbraw/zinc/52/06/77/582520677.db2.gz XOGHNLHZJOJEEY-SNVBAGLBSA-N 1 0 199.250 0.296 20 0 ACADRO c1ccc(C[NH2+]C[C@H]2COCO2)nc1 894872088 582520686 /nfs/dbraw/zinc/52/06/86/582520686.db2.gz XQLCYNIJCHUWON-JTQLQIEISA-N 1 0 194.234 0.544 20 0 ACADRO CCOC[C@H](C)[NH2+]C[C@H]1COCO1 894875351 582520698 /nfs/dbraw/zinc/52/06/98/582520698.db2.gz CCKHNVCCHHDNLJ-IUCAKERBSA-N 1 0 189.255 0.374 20 0 ACADRO [NH3+][C@@H]1CC(F)(F)C[C@@H]1O 307075566 582520715 /nfs/dbraw/zinc/52/07/15/582520715.db2.gz CIDGQJFAPODFAK-DMTCNVIQSA-N 1 0 137.129 0.104 20 0 ACADRO Cn1ccc(C[NH2+]C[C@H]2COCO2)c1 894877293 582520722 /nfs/dbraw/zinc/52/07/22/582520722.db2.gz YTCCSMMKVVFTCQ-JTQLQIEISA-N 1 0 196.250 0.488 20 0 ACADRO C1CC([NH2+]C[C@@H]2COCO2)CCO1 894876366 582520735 /nfs/dbraw/zinc/52/07/35/582520735.db2.gz NWOYXQMOOODIRL-SECBINFHSA-N 1 0 187.239 0.128 20 0 ACADRO Cc1n[nH]cc1C[NH2+]C[C@@H]1COCO1 894870834 582520755 /nfs/dbraw/zinc/52/07/55/582520755.db2.gz NPPNADAYMZXIJG-SECBINFHSA-N 1 0 197.238 0.181 20 0 ACADRO CCOC[C@@H](C)[NH2+]C[C@@H]1COCO1 894875352 582520759 /nfs/dbraw/zinc/52/07/59/582520759.db2.gz CCKHNVCCHHDNLJ-RKDXNWHRSA-N 1 0 189.255 0.374 20 0 ACADRO CCc1cc(NC(=O)C[NH2+]C)n(C)n1 306929335 582520780 /nfs/dbraw/zinc/52/07/80/582520780.db2.gz BOIAJLQACMKUHF-UHFFFAOYSA-N 1 0 196.254 0.140 20 0 ACADRO C1CCC([NH2+]C[C@@H]2COCO2)C1 894876795 582520971 /nfs/dbraw/zinc/52/09/71/582520971.db2.gz RXSMAMIJVXAQET-SECBINFHSA-N 1 0 171.240 0.892 20 0 ACADRO C1=CO[C@@H](C[NH2+]C[C@@H]2COCO2)CC1 894878307 582520977 /nfs/dbraw/zinc/52/09/77/582520977.db2.gz AJWROQJVMKPVGF-NXEZZACHSA-N 1 0 199.250 0.642 20 0 ACADRO C[C@@H]1C[C@H]1C[NH2+]C[C@@H]1COCO1 894878484 582520983 /nfs/dbraw/zinc/52/09/83/582520983.db2.gz IBYSLPVBCVEGGT-HRDYMLBCSA-N 1 0 171.240 0.605 20 0 ACADRO C1CCC([NH2+]C[C@H]2COCO2)C1 894876796 582521001 /nfs/dbraw/zinc/52/10/01/582521001.db2.gz RXSMAMIJVXAQET-VIFPVBQESA-N 1 0 171.240 0.892 20 0 ACADRO C[C@@H]1C[C@H]1C[NH2+]C[C@H]1COCO1 894878486 582521009 /nfs/dbraw/zinc/52/10/09/582521009.db2.gz IBYSLPVBCVEGGT-VGMNWLOBSA-N 1 0 171.240 0.605 20 0 ACADRO CC[C@H](C)C[NH2+]C[C@H]1COCO1 894879070 582521012 /nfs/dbraw/zinc/52/10/12/582521012.db2.gz PJWFZCMCQOYOBV-IUCAKERBSA-N 1 0 173.256 0.995 20 0 ACADRO C1OC[C@H](C[NH2+][C@@H]2CCSC2)O1 894876724 582521030 /nfs/dbraw/zinc/52/10/30/582521030.db2.gz UVSWCHSPHGHAAU-SFYZADRCSA-N 1 0 189.280 0.454 20 0 ACADRO C[C@@H]1OCC[C@@H]1[NH2+]C[C@@H]1COCO1 894876912 582521032 /nfs/dbraw/zinc/52/10/32/582521032.db2.gz XGLRBBZRFWKNDH-YIZRAAEISA-N 1 0 187.239 0.126 20 0 ACADRO C1OC[C@H](C[NH2+][C@H]2CCSC2)O1 894876725 582521040 /nfs/dbraw/zinc/52/10/40/582521040.db2.gz UVSWCHSPHGHAAU-YUMQZZPRSA-N 1 0 189.280 0.454 20 0 ACADRO CC[C@H](COC)[NH2+]C[C@@H]1COCO1 894878513 582521044 /nfs/dbraw/zinc/52/10/44/582521044.db2.gz DJRBQIMJHGCTET-RKDXNWHRSA-N 1 0 189.255 0.374 20 0 ACADRO COCC[C@@H](C)[NH2+]C[C@H]1COCO1 894878976 582521077 /nfs/dbraw/zinc/52/10/77/582521077.db2.gz MWTMVRXPXSBSAZ-BDAKNGLRSA-N 1 0 189.255 0.374 20 0 ACADRO C1OC[C@@H](C[NH2+][C@@H]2CCSC2)O1 894876722 582521080 /nfs/dbraw/zinc/52/10/80/582521080.db2.gz UVSWCHSPHGHAAU-HTQZYQBOSA-N 1 0 189.280 0.454 20 0 ACADRO COCC[C@@H](C)[NH2+]C[C@@H]1COCO1 894878979 582521088 /nfs/dbraw/zinc/52/10/88/582521088.db2.gz MWTMVRXPXSBSAZ-RKDXNWHRSA-N 1 0 189.255 0.374 20 0 ACADRO CC[C@H](C)C[NH2+]C[C@@H]1COCO1 894879069 582521107 /nfs/dbraw/zinc/52/11/07/582521107.db2.gz PJWFZCMCQOYOBV-DTWKUNHWSA-N 1 0 173.256 0.995 20 0 ACADRO COCC[C@H](C)[NH2+]C[C@@H]1COCO1 894878977 582521110 /nfs/dbraw/zinc/52/11/10/582521110.db2.gz MWTMVRXPXSBSAZ-DTWKUNHWSA-N 1 0 189.255 0.374 20 0 ACADRO COC1CC([NH2+]C[C@@H]2COCO2)C1 894879019 582521141 /nfs/dbraw/zinc/52/11/41/582521141.db2.gz ONDHMOMVIFPZQR-AMDVSUOASA-N 1 0 187.239 0.126 20 0 ACADRO CC[C@@H](COC)[NH2+]C[C@H]1COCO1 894878512 582521156 /nfs/dbraw/zinc/52/11/56/582521156.db2.gz DJRBQIMJHGCTET-IUCAKERBSA-N 1 0 189.255 0.374 20 0 ACADRO Cc1cn[nH]c1C[NH2+]C[C@H]1COCO1 894878720 582521161 /nfs/dbraw/zinc/52/11/61/582521161.db2.gz LDBRTVKNONUVJA-QMMMGPOBSA-N 1 0 197.238 0.181 20 0 ACADRO C1=CO[C@@H](C[NH2+]C[C@H]2COCO2)CC1 894878310 582521172 /nfs/dbraw/zinc/52/11/72/582521172.db2.gz AJWROQJVMKPVGF-ZJUUUORDSA-N 1 0 199.250 0.642 20 0 ACADRO COCC[C@H](C)[NH2+]C[C@H]1COCO1 894878978 582521198 /nfs/dbraw/zinc/52/11/98/582521198.db2.gz MWTMVRXPXSBSAZ-IUCAKERBSA-N 1 0 189.255 0.374 20 0 ACADRO C[C@@H]1OCC[C@@H]1[NH2+]C[C@H]1COCO1 894876907 582521201 /nfs/dbraw/zinc/52/12/01/582521201.db2.gz XGLRBBZRFWKNDH-CIUDSAMLSA-N 1 0 187.239 0.126 20 0 ACADRO Cn1ccc(C[NH2+]C[C@@H]2COCO2)c1 894877294 582521211 /nfs/dbraw/zinc/52/12/11/582521211.db2.gz YTCCSMMKVVFTCQ-SNVBAGLBSA-N 1 0 196.250 0.488 20 0 ACADRO C[C@@H]1OCC[C@H]1[NH2+]C[C@H]1COCO1 894876911 582521215 /nfs/dbraw/zinc/52/12/15/582521215.db2.gz XGLRBBZRFWKNDH-XHNCKOQMSA-N 1 0 187.239 0.126 20 0 ACADRO C1OC[C@@H](C[NH2+][C@H]2CCSC2)O1 894876723 582521218 /nfs/dbraw/zinc/52/12/18/582521218.db2.gz UVSWCHSPHGHAAU-JGVFFNPUSA-N 1 0 189.280 0.454 20 0 ACADRO Cc1cn[nH]c1C[NH2+]C[C@@H]1COCO1 894878719 582521227 /nfs/dbraw/zinc/52/12/27/582521227.db2.gz LDBRTVKNONUVJA-MRVPVSSYSA-N 1 0 197.238 0.181 20 0 ACADRO C[C@@H]1OCC[C@H]1[NH2+]C[C@@H]1COCO1 894876908 582521236 /nfs/dbraw/zinc/52/12/36/582521236.db2.gz XGLRBBZRFWKNDH-DJLDLDEBSA-N 1 0 187.239 0.126 20 0 ACADRO COC1CC([NH2+]C[C@H]2COCO2)C1 894879020 582521240 /nfs/dbraw/zinc/52/12/40/582521240.db2.gz ONDHMOMVIFPZQR-HACHORDNSA-N 1 0 187.239 0.126 20 0 ACADRO C[C@@H]1C[C@@H]1C[NH2+]C[C@@H]1COCO1 894878485 582521243 /nfs/dbraw/zinc/52/12/43/582521243.db2.gz IBYSLPVBCVEGGT-IWSPIJDZSA-N 1 0 171.240 0.605 20 0 ACADRO CC[C@@H](C)C[NH2+]C[C@@H]1COCO1 894879071 582521246 /nfs/dbraw/zinc/52/12/46/582521246.db2.gz PJWFZCMCQOYOBV-RKDXNWHRSA-N 1 0 173.256 0.995 20 0 ACADRO C[C@@H]1C[C@@H]1C[NH2+]C[C@H]1COCO1 894878483 582521249 /nfs/dbraw/zinc/52/12/49/582521249.db2.gz IBYSLPVBCVEGGT-HLTSFMKQSA-N 1 0 171.240 0.605 20 0 ACADRO CC[C@H](COC)[NH2+]C[C@H]1COCO1 894878510 582521251 /nfs/dbraw/zinc/52/12/51/582521251.db2.gz DJRBQIMJHGCTET-BDAKNGLRSA-N 1 0 189.255 0.374 20 0 ACADRO C1=CO[C@H](C[NH2+]C[C@H]2COCO2)CC1 894878308 582521255 /nfs/dbraw/zinc/52/12/55/582521255.db2.gz AJWROQJVMKPVGF-UWVGGRQHSA-N 1 0 199.250 0.642 20 0 ACADRO CC[C@@H](C)C[NH2+]C[C@H]1COCO1 894879068 582521256 /nfs/dbraw/zinc/52/12/56/582521256.db2.gz PJWFZCMCQOYOBV-BDAKNGLRSA-N 1 0 173.256 0.995 20 0 ACADRO C1=CO[C@H](C[NH2+]C[C@@H]2COCO2)CC1 894878309 582521261 /nfs/dbraw/zinc/52/12/61/582521261.db2.gz AJWROQJVMKPVGF-VHSXEESVSA-N 1 0 199.250 0.642 20 0 ACADRO CC[C@@H](COC)[NH2+]C[C@@H]1COCO1 894878511 582521265 /nfs/dbraw/zinc/52/12/65/582521265.db2.gz DJRBQIMJHGCTET-DTWKUNHWSA-N 1 0 189.255 0.374 20 0 ACADRO C[C@H]([NH2+][C@H]1C[C@@H](O)C1)c1cnccn1 894939866 582521743 /nfs/dbraw/zinc/52/17/43/582521743.db2.gz KOUBTQIRIONFTN-XHNCKOQMSA-N 1 0 193.250 0.651 20 0 ACADRO O[C@H]1C[C@@H]([NH2+]Cc2cnc[nH]2)C1 894942686 582521749 /nfs/dbraw/zinc/52/17/49/582521749.db2.gz YZWZIPCMBDUBNH-WRXNHJIOSA-N 1 0 167.212 0.023 20 0 ACADRO C[C@H](CCO)[NH2+]CC1(N(C)C)CC1 894956509 582521856 /nfs/dbraw/zinc/52/18/56/582521856.db2.gz ROSMUYTWIKKYRY-SECBINFHSA-N 1 0 186.299 0.441 20 0 ACADRO Cc1ncoc1C[N@H+]1CC[C@@H](O)[C@H]1C 894918519 582521882 /nfs/dbraw/zinc/52/18/82/582521882.db2.gz WGORXXWUOPXVPD-RKDXNWHRSA-N 1 0 196.250 0.938 20 0 ACADRO C[C@@H]([NH2+][C@H]1C[C@@H](O)C1)c1cnccn1 894939865 582521907 /nfs/dbraw/zinc/52/19/07/582521907.db2.gz KOUBTQIRIONFTN-HLTSFMKQSA-N 1 0 193.250 0.651 20 0 ACADRO C/C=C\C(=O)NC[C@@H]1CC[N@H+](C)C1 211480356 582521915 /nfs/dbraw/zinc/52/19/15/582521915.db2.gz XSTLRBNSNMSIKU-TYRPZCRBSA-N 1 0 182.267 0.630 20 0 ACADRO C[C@@H](CCO)[NH2+]CC1(N(C)C)CC1 894956510 582521965 /nfs/dbraw/zinc/52/19/65/582521965.db2.gz ROSMUYTWIKKYRY-VIFPVBQESA-N 1 0 186.299 0.441 20 0 ACADRO COC(=O)N1CCC[C@@H]([NH+](C)C)C1 123055403 582521995 /nfs/dbraw/zinc/52/19/95/582521995.db2.gz VPYDMINPXDHMCZ-MRVPVSSYSA-N 1 0 186.255 0.779 20 0 ACADRO Cc1ncoc1C[NH2+][C@H]1C[C@@H](O)C1 894940456 582522028 /nfs/dbraw/zinc/52/20/28/582522028.db2.gz NARPGWNDQFMVID-OCAPTIKFSA-N 1 0 182.223 0.596 20 0 ACADRO Cc1ncoc1C[NH2+][C@@H]1CCC[C@H]1O 894969233 582522082 /nfs/dbraw/zinc/52/20/82/582522082.db2.gz ALICFONZSOSPCL-RKDXNWHRSA-N 1 0 196.250 0.986 20 0 ACADRO CSCCCOC1C[NH2+]C1 129543513 582522886 /nfs/dbraw/zinc/52/28/86/582522886.db2.gz JXKXYTKDJOHSQY-UHFFFAOYSA-N 1 0 161.270 0.728 20 0 ACADRO CC(C)COCCCNC(N)=[NH2+] 141492035 582522807 /nfs/dbraw/zinc/52/28/07/582522807.db2.gz SLILIKFQMDVJAS-UHFFFAOYSA-N 1 0 173.260 0.532 20 0 ACADRO CCCNC(=[NH2+])NCC1(O)CCC1 129527462 582523120 /nfs/dbraw/zinc/52/31/20/582523120.db2.gz UTXAMIOXHYGXJT-UHFFFAOYSA-N 1 0 185.271 0.425 20 0 ACADRO C[C@H]([NH2+][C@@H]1CCN(C)C1)[C@H]1CCOC1 133282163 582523138 /nfs/dbraw/zinc/52/31/38/582523138.db2.gz RYTMQPUUYIENSV-GARJFASQSA-N 1 0 198.310 0.705 20 0 ACADRO OCCCC[NH2+][C@@H]1CCSC1 231349580 582523371 /nfs/dbraw/zinc/52/33/71/582523371.db2.gz DVCSHQVBBZMKOC-MRVPVSSYSA-N 1 0 175.297 0.854 20 0 ACADRO COCC[NH+]1CCC(C)(CO)CC1 393700818 582523466 /nfs/dbraw/zinc/52/34/66/582523466.db2.gz CMDYUFFPUKNGFH-UHFFFAOYSA-N 1 0 187.283 0.727 20 0 ACADRO OC[C@H](CCF)[NH2+]Cc1cnc[nH]1 895148392 582523900 /nfs/dbraw/zinc/52/39/00/582523900.db2.gz GXLKFWABOCMDGK-ZETCQYMHSA-N 1 0 187.218 0.220 20 0 ACADRO OC[C@@H](CCF)[NH2+]Cc1cnc[nH]1 895148391 582523917 /nfs/dbraw/zinc/52/39/17/582523917.db2.gz GXLKFWABOCMDGK-SSDOTTSWSA-N 1 0 187.218 0.220 20 0 ACADRO CC1=NO[C@H](C[NH2+][C@@H]2CO[C@H](C)C2)C1 895300720 582526620 /nfs/dbraw/zinc/52/66/20/582526620.db2.gz RSAGPWCOQUKEAX-UTLUCORTSA-N 1 0 198.266 0.918 20 0 ACADRO CCC(CC)[NH2+]CCN1CCNC1=O 20037381 582524576 /nfs/dbraw/zinc/52/45/76/582524576.db2.gz MVOZKQPNGSUNRG-UHFFFAOYSA-N 1 0 199.298 0.790 20 0 ACADRO CNC(=O)CC[NH+]1CCC(F)CC1 142417643 582524656 /nfs/dbraw/zinc/52/46/56/582524656.db2.gz DUWYGBGMJMFXME-UHFFFAOYSA-N 1 0 188.246 0.556 20 0 ACADRO CC1=NO[C@H](C[NH2+][C@H]2CCO[C@@H]2C)C1 895308052 582526625 /nfs/dbraw/zinc/52/66/25/582526625.db2.gz GYBYUTSVJYUWIS-UTLUCORTSA-N 1 0 198.266 0.918 20 0 ACADRO CC(C)C[NH2+]CCN1CCNC1=O 20036937 582524697 /nfs/dbraw/zinc/52/46/97/582524697.db2.gz PLXQNPHCJOXZRG-UHFFFAOYSA-N 1 0 185.271 0.257 20 0 ACADRO CC1=NO[C@H](C[NH2+][C@H]2CO[C@@H](C)C2)C1 895300717 582526630 /nfs/dbraw/zinc/52/66/30/582526630.db2.gz RSAGPWCOQUKEAX-AEJSXWLSSA-N 1 0 198.266 0.918 20 0 ACADRO CC[C@@H](C)[NH2+]CCN1CCNC1=O 20036695 582524717 /nfs/dbraw/zinc/52/47/17/582524717.db2.gz MLMUJZZQHMUTMR-MRVPVSSYSA-N 1 0 185.271 0.400 20 0 ACADRO Cc1cc(N)nc(N2C[C@H]3C[C@H]3C2)[nH+]1 895183486 582524858 /nfs/dbraw/zinc/52/48/58/582524858.db2.gz YQASZUPSPUJSDV-OCAPTIKFSA-N 1 0 190.250 0.823 20 0 ACADRO COC1CC([NH2+]C[C@@H]2CC(C)=NO2)C1 895302838 582526667 /nfs/dbraw/zinc/52/66/67/582526667.db2.gz BQCKCTWLOUCAMK-RTBKNWGFSA-N 1 0 198.266 0.918 20 0 ACADRO CC1=NO[C@H](C[NH2+][C@@H]2CO[C@@H](C)C2)C1 895300719 582526676 /nfs/dbraw/zinc/52/66/76/582526676.db2.gz RSAGPWCOQUKEAX-GUBZILKMSA-N 1 0 198.266 0.918 20 0 ACADRO CC1=NO[C@@H](C[NH2+]C2CCOCC2)C1 895307524 582527168 /nfs/dbraw/zinc/52/71/68/582527168.db2.gz ANSRNGRTDCJFJT-SNVBAGLBSA-N 1 0 198.266 0.920 20 0 ACADRO CC1=NO[C@@H](C[NH2+][C@H]2CCOC2)C1 895307571 582527390 /nfs/dbraw/zinc/52/73/90/582527390.db2.gz BTTQAINEMLNTMC-DTWKUNHWSA-N 1 0 184.239 0.530 20 0 ACADRO CC(C)NC(=O)c1cc(C[NH3+])ccn1 213714463 582525903 /nfs/dbraw/zinc/52/59/03/582525903.db2.gz WVIAPHJJZQQNBL-UHFFFAOYSA-N 1 0 193.250 0.679 20 0 ACADRO CCC(=O)N(C)C[C@@H]1CC[NH2+]1 213739874 582526146 /nfs/dbraw/zinc/52/61/46/582526146.db2.gz VSRGXFPYUUPUHT-ZETCQYMHSA-N 1 0 156.229 0.217 20 0 ACADRO CO[C@@H](C)C[N@@H+]1CCCOCC1 335520420 582526180 /nfs/dbraw/zinc/52/61/80/582526180.db2.gz ZDRFLINORVCFAU-VIFPVBQESA-N 1 0 173.256 0.744 20 0 ACADRO CO[C@H](C)C[N@@H+]1CCCOCC1 335520407 582526209 /nfs/dbraw/zinc/52/62/09/582526209.db2.gz ZDRFLINORVCFAU-SECBINFHSA-N 1 0 173.256 0.744 20 0 ACADRO NC1(C(F)F)CC[NH2+]CC1 213665352 582526220 /nfs/dbraw/zinc/52/62/20/582526220.db2.gz ZZEYDEMXBLYGAJ-UHFFFAOYSA-N 1 0 150.172 0.332 20 0 ACADRO CC1=NO[C@H](C[NH2+][C@H]2CCO[C@H]2C)C1 895308049 582526398 /nfs/dbraw/zinc/52/63/98/582526398.db2.gz GYBYUTSVJYUWIS-GUBZILKMSA-N 1 0 198.266 0.918 20 0 ACADRO CC1=NO[C@H](C[NH2+][C@H]2CO[C@H](C)C2)C1 895300718 582526403 /nfs/dbraw/zinc/52/64/03/582526403.db2.gz RSAGPWCOQUKEAX-BBBLOLIVSA-N 1 0 198.266 0.918 20 0 ACADRO CC1=NO[C@H](C[NH2+][C@@H]2CCO[C@H]2C)C1 895308051 582526410 /nfs/dbraw/zinc/52/64/10/582526410.db2.gz GYBYUTSVJYUWIS-LPEHRKFASA-N 1 0 198.266 0.918 20 0 ACADRO COC1CC([NH2+]C[C@H]2CC(C)=NO2)C1 895302839 582526421 /nfs/dbraw/zinc/52/64/21/582526421.db2.gz BQCKCTWLOUCAMK-UDNWOFFPSA-N 1 0 198.266 0.918 20 0 ACADRO CC1=NO[C@H](C[NH2+][C@@H]2CCO[C@@H]2C)C1 895308050 582526762 /nfs/dbraw/zinc/52/67/62/582526762.db2.gz GYBYUTSVJYUWIS-KXUCPTDWSA-N 1 0 198.266 0.918 20 0 ACADRO Cc1ncoc1C[NH2+]C1([C@H](C)O)CC1 895334356 582526920 /nfs/dbraw/zinc/52/69/20/582526920.db2.gz FXKJOHUYHDEYLO-QMMMGPOBSA-N 1 0 196.250 0.986 20 0 ACADRO CC1=NO[C@H](C[NH2+][C@@H]2CCOC2)C1 895307570 582526950 /nfs/dbraw/zinc/52/69/50/582526950.db2.gz BTTQAINEMLNTMC-BDAKNGLRSA-N 1 0 184.239 0.530 20 0 ACADRO CC1(C)CNC(=O)[C@@H]1[NH2+]CC1CC1 895315251 582526974 /nfs/dbraw/zinc/52/69/74/582526974.db2.gz 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ACADRO CCCN(C)C(=O)N(C)[C@H](C)C[NH3+] 842718713 583128533 /nfs/dbraw/zinc/12/85/33/583128533.db2.gz KIKFVOUCYMMFQZ-MRVPVSSYSA-N 1 0 187.287 0.727 20 0 ACADRO C[C@@H]1C[C@@H]([NH2+][C@@H](CO)C2CC2)CO1 842680190 583128544 /nfs/dbraw/zinc/12/85/44/583128544.db2.gz XVLIONPBGAJPSU-QNSHHTMESA-N 1 0 185.267 0.524 20 0 ACADRO CCCN(C)C(=O)N1CC[C@@H]([NH3+])C1 842682007 583128551 /nfs/dbraw/zinc/12/85/51/583128551.db2.gz WQMQTOUYDWAVNV-MRVPVSSYSA-N 1 0 185.271 0.481 20 0 ACADRO CCCN(C)C(=O)N1CC[NH2+]C[C@@H]1C 842698475 583128574 /nfs/dbraw/zinc/12/85/74/583128574.db2.gz QQMCBNCFUDLYHE-VIFPVBQESA-N 1 0 199.298 0.742 20 0 ACADRO C[C@@H]1C[C@H]([NH2+][C@H](CO)C2CC2)CO1 842680187 583128625 /nfs/dbraw/zinc/12/86/25/583128625.db2.gz XVLIONPBGAJPSU-FKTZTGRPSA-N 1 0 185.267 0.524 20 0 ACADRO CCCN(C)C(=O)N(C)[C@H]1CC[NH2+]C1 842711790 583128640 /nfs/dbraw/zinc/12/86/40/583128640.db2.gz IYCHPEREJWLIOD-VIFPVBQESA-N 1 0 199.298 0.742 20 0 ACADRO CCCN(C)C(=O)N(C)[C@@H](C)C[NH3+] 842718714 583128662 /nfs/dbraw/zinc/12/86/62/583128662.db2.gz KIKFVOUCYMMFQZ-QMMMGPOBSA-N 1 0 187.287 0.727 20 0 ACADRO CCCN(C)C(=O)N(C)[C@@H]1CC[NH2+]C1 842711789 583128677 /nfs/dbraw/zinc/12/86/77/583128677.db2.gz IYCHPEREJWLIOD-SECBINFHSA-N 1 0 199.298 0.742 20 0 ACADRO C[C@@H]1C[C@@H]([NH2+][C@H](CO)C2CC2)CO1 842680193 583128703 /nfs/dbraw/zinc/12/87/03/583128703.db2.gz XVLIONPBGAJPSU-SZEHBUNVSA-N 1 0 185.267 0.524 20 0 ACADRO CCCN(C)C(=O)N(C)CCC[NH3+] 842728779 583128710 /nfs/dbraw/zinc/12/87/10/583128710.db2.gz IWXLZUQBTWOJTH-UHFFFAOYSA-N 1 0 187.287 0.729 20 0 ACADRO C[C@@H]1C[C@H]([NH2+][C@H](CCO)C2CC2)CO1 842682464 583128719 /nfs/dbraw/zinc/12/87/19/583128719.db2.gz DATLDMCQLFUEDX-DVVUODLYSA-N 1 0 199.294 0.914 20 0 ACADRO CCCN(C)C(=O)N1CC[C@@H]([NH2+]C)C1 842683826 583128728 /nfs/dbraw/zinc/12/87/28/583128728.db2.gz SFUYDABZIHTVCL-SECBINFHSA-N 1 0 199.298 0.742 20 0 ACADRO CCCN(C)C(=O)N1CCC[C@@H]([NH3+])C1 842677503 583128730 /nfs/dbraw/zinc/12/87/30/583128730.db2.gz ANZWZOZDYRUGJU-SECBINFHSA-N 1 0 199.298 0.871 20 0 ACADRO CCCN(C)C(=O)N1CC[NH2+][C@@H](C)C1 842717937 583128741 /nfs/dbraw/zinc/12/87/41/583128741.db2.gz XDRVKARWPGNBJN-VIFPVBQESA-N 1 0 199.298 0.742 20 0 ACADRO CCCN(C)C(=O)NC(C)(C)C[NH3+] 842707250 583128767 /nfs/dbraw/zinc/12/87/67/583128767.db2.gz MDQJIBXOBPCMKL-UHFFFAOYSA-N 1 0 187.287 0.775 20 0 ACADRO CCCN(C)C(=O)N1CC[NH2+]C[C@H]1C 842698473 583128790 /nfs/dbraw/zinc/12/87/90/583128790.db2.gz QQMCBNCFUDLYHE-SECBINFHSA-N 1 0 199.298 0.742 20 0 ACADRO CCCN(C)C(=O)N1CC[C@H]([NH2+]C)C1 842683827 583128951 /nfs/dbraw/zinc/12/89/51/583128951.db2.gz SFUYDABZIHTVCL-VIFPVBQESA-N 1 0 199.298 0.742 20 0 ACADRO CCCN(C)C(=O)N1CC[C@H]([NH3+])C1 842700905 583128968 /nfs/dbraw/zinc/12/89/68/583128968.db2.gz WQMQTOUYDWAVNV-QMMMGPOBSA-N 1 0 185.271 0.481 20 0 ACADRO C[C@@H]1C[C@H]([NH2+][C@@H](CO)C2CC2)CO1 842680188 583128974 /nfs/dbraw/zinc/12/89/74/583128974.db2.gz XVLIONPBGAJPSU-JEZHCXPESA-N 1 0 185.267 0.524 20 0 ACADRO CCCN(C)C(=O)N1CCC[NH2+]CC1 842682728 583128976 /nfs/dbraw/zinc/12/89/76/583128976.db2.gz KLZBOINLJWAPEJ-UHFFFAOYSA-N 1 0 199.298 0.744 20 0 ACADRO C[C@@H]1C[C@@H]([NH2+][C@@H](CCO)C2CC2)CO1 842682466 583128993 /nfs/dbraw/zinc/12/89/93/583128993.db2.gz DATLDMCQLFUEDX-IEBDPFPHSA-N 1 0 199.294 0.914 20 0 ACADRO C[C@@H]1C[C@H]([NH2+][C@@H](CCO)C2CC2)CO1 842682467 583128995 /nfs/dbraw/zinc/12/89/95/583128995.db2.gz DATLDMCQLFUEDX-MIMYLULJSA-N 1 0 199.294 0.914 20 0 ACADRO C[C@@H]1C[C@@H]([NH2+][C@H](CCO)C2CC2)CO1 842682465 583129001 /nfs/dbraw/zinc/12/90/01/583129001.db2.gz DATLDMCQLFUEDX-FBIMIBRVSA-N 1 0 199.294 0.914 20 0 ACADRO CCCN(C)C(=O)N1CCC[C@H]([NH3+])C1 842677504 583129002 /nfs/dbraw/zinc/12/90/02/583129002.db2.gz ANZWZOZDYRUGJU-VIFPVBQESA-N 1 0 199.298 0.871 20 0 ACADRO CCCN(C)C(=O)NCC[NH2+]C 842703782 583129004 /nfs/dbraw/zinc/12/90/04/583129004.db2.gz XIASOCOAYXONEO-UHFFFAOYSA-N 1 0 173.260 0.257 20 0 ACADRO CCCN(C)C(=O)N1CC[NH2+][C@H](C)C1 842717936 583129012 /nfs/dbraw/zinc/12/90/12/583129012.db2.gz XDRVKARWPGNBJN-SECBINFHSA-N 1 0 199.298 0.742 20 0 ACADRO CCCN(C)C(=O)N[C@H](C)C[NH3+] 842763683 583129331 /nfs/dbraw/zinc/12/93/31/583129331.db2.gz HAVVMFPIHMVXGB-SSDOTTSWSA-N 1 0 173.260 0.385 20 0 ACADRO CCCN(C)C(=O)N1C[C@@H]([NH3+])[C@H](C)C1 842805898 583129354 /nfs/dbraw/zinc/12/93/54/583129354.db2.gz HXNUSSJLGLHGFN-RKDXNWHRSA-N 1 0 199.298 0.727 20 0 ACADRO CCCN(C)C(=O)NC[C@@H](C)[NH3+] 842804165 583129537 /nfs/dbraw/zinc/12/95/37/583129537.db2.gz WSABNFDVGYBKPN-SSDOTTSWSA-N 1 0 173.260 0.385 20 0 ACADRO CCCN(C)C(=O)N[C@@H](C)C[NH3+] 842783479 583129736 /nfs/dbraw/zinc/12/97/36/583129736.db2.gz HAVVMFPIHMVXGB-ZETCQYMHSA-N 1 0 173.260 0.385 20 0 ACADRO CCCN(C)C(=O)NC[C@H](C)[NH3+] 842804166 583129740 /nfs/dbraw/zinc/12/97/40/583129740.db2.gz WSABNFDVGYBKPN-ZETCQYMHSA-N 1 0 173.260 0.385 20 0 ACADRO CCNC(=O)NC1CC2(CC([NH3+])C2)C1 842797231 583129776 /nfs/dbraw/zinc/12/97/76/583129776.db2.gz PSPZOAWYTMDOFJ-UHFFFAOYSA-N 1 0 197.282 0.575 20 0 ACADRO CCCN(C)C(=O)N[C@H]1C[C@H]([NH3+])C1 842798947 583129779 /nfs/dbraw/zinc/12/97/79/583129779.db2.gz GODBYABSPNBUDW-ZKCHVHJHSA-N 1 0 185.271 0.528 20 0 ACADRO C[NH2+]CCN(C)C(=O)N(C)C(C)C 842825579 583130011 /nfs/dbraw/zinc/13/00/11/583130011.db2.gz XANXZHFCXHRMBY-UHFFFAOYSA-N 1 0 187.287 0.598 20 0 ACADRO CCCN(C)C(=O)N(C)CC[NH2+]C 842825520 583130180 /nfs/dbraw/zinc/13/01/80/583130180.db2.gz UYPBVBQBMXQRJU-UHFFFAOYSA-N 1 0 187.287 0.599 20 0 ACADRO CO[C@@H]1COC[C@H]1[NH2+][C@@H]1CC[C@H]1C 842911645 583130667 /nfs/dbraw/zinc/13/06/67/583130667.db2.gz KTJPRBVDGSGHIC-ZYUZMQFOSA-N 1 0 185.267 0.788 20 0 ACADRO CCCN(C)C(=O)N(C)C1C[NH2+]C1 842868105 583130686 /nfs/dbraw/zinc/13/06/86/583130686.db2.gz XYJXXBXUEWMMJF-UHFFFAOYSA-N 1 0 185.271 0.352 20 0 ACADRO CO[C@@H]1COC[C@H]1[NH2+][C@H]1CC[C@H]1C 842911644 583130727 /nfs/dbraw/zinc/13/07/27/583130727.db2.gz KTJPRBVDGSGHIC-UTINFBMNSA-N 1 0 185.267 0.788 20 0 ACADRO CO[C@@H]1COC[C@H]1[NH2+][C@@H]1CC[C@@H]1C 842911643 583130846 /nfs/dbraw/zinc/13/08/46/583130846.db2.gz KTJPRBVDGSGHIC-SGIHWFKDSA-N 1 0 185.267 0.788 20 0 ACADRO CO[C@@H]1COC[C@H]1[NH2+][C@H]1CC[C@@H]1C 842911642 583131042 /nfs/dbraw/zinc/13/10/42/583131042.db2.gz KTJPRBVDGSGHIC-AXTSPUMRSA-N 1 0 185.267 0.788 20 0 ACADRO CCCN(C)C(=O)N(C)C1CC([NH3+])C1 842886903 583131231 /nfs/dbraw/zinc/13/12/31/583131231.db2.gz OEGXVEDZKZTZMR-UHFFFAOYSA-N 1 0 199.298 0.870 20 0 ACADRO CC[NH2+]Cc1nc(-c2cocn2)no1 843219274 583131906 /nfs/dbraw/zinc/13/19/06/583131906.db2.gz FWBGRRQRBLYESG-UHFFFAOYSA-N 1 0 194.194 0.834 20 0 ACADRO C[NH2+]Cc1nc(-c2ccsn2)no1 843238535 583131940 /nfs/dbraw/zinc/13/19/40/583131940.db2.gz TYHMHHSCDOEUOL-UHFFFAOYSA-N 1 0 196.235 0.913 20 0 ACADRO [NH3+]CCc1nc(-c2ccsn2)no1 843238388 583132083 /nfs/dbraw/zinc/13/20/83/583132083.db2.gz QSSDHQZNRPXCPE-UHFFFAOYSA-N 1 0 196.235 0.694 20 0 ACADRO CCCN(C)Cc1nc(CC[NH3+])no1 843131817 583132269 /nfs/dbraw/zinc/13/22/69/583132269.db2.gz TWHFBYRYBVWOOD-UHFFFAOYSA-N 1 0 198.270 0.413 20 0 ACADRO C[C@@H](C[NH3+])NCc1ccc(N)nc1 843125700 583132433 /nfs/dbraw/zinc/13/24/33/583132433.db2.gz FKWVBHODUVPLEK-ZETCQYMHSA-N 1 0 180.255 0.101 20 0 ACADRO CCc1cc(NC(=O)[C@H](C)[NH3+])nn1C 843502075 583132758 /nfs/dbraw/zinc/13/27/58/583132758.db2.gz XJZZSGAGACOSLX-LURJTMIESA-N 1 0 196.254 0.268 20 0 ACADRO C[NH2+]CCN(C)Cc1cccc(N)c1 843388360 583132682 /nfs/dbraw/zinc/13/26/82/583132682.db2.gz MYKWZZBWBZZYFD-UHFFFAOYSA-N 1 0 193.294 0.920 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)/C=C/SC 843484543 583132691 /nfs/dbraw/zinc/13/26/91/583132691.db2.gz SNSKBDCAWKOHJB-SMMXGFFBSA-N 1 0 188.296 0.717 20 0 ACADRO [NH3+]CCN(CCO)CCCCCF 843367740 583132722 /nfs/dbraw/zinc/13/27/22/583132722.db2.gz JMDANBWTMITPPT-UHFFFAOYSA-N 1 0 192.278 0.379 20 0 ACADRO CCc1cc(NC(=O)CC[NH3+])nn1C 843501830 583132794 /nfs/dbraw/zinc/13/27/94/583132794.db2.gz PSYRCTVJEBIXRT-UHFFFAOYSA-N 1 0 196.254 0.270 20 0 ACADRO C[NH2+]C[C@@H]1C[C@H](F)CN1CCF 843380677 583133028 /nfs/dbraw/zinc/13/30/28/583133028.db2.gz ZZUSHIHGFKMQIX-YUMQZZPRSA-N 1 0 178.226 0.588 20 0 ACADRO CC[NH2+]CC(=O)N[C@@H]1C[C@H]1C1CCC1 843504779 583133053 /nfs/dbraw/zinc/13/30/53/583133053.db2.gz HIBPYDDYCFTOQT-VHSXEESVSA-N 1 0 196.294 0.901 20 0 ACADRO [NH3+]CC(=O)Nc1cnn(C(F)F)c1 843488528 583133097 /nfs/dbraw/zinc/13/30/97/583133097.db2.gz DAQFMRLNWNHGHL-UHFFFAOYSA-N 1 0 190.153 0.175 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)Cc1cncs1 843469951 583133230 /nfs/dbraw/zinc/13/32/30/583133230.db2.gz DJMQUBICISYKHO-LURJTMIESA-N 1 0 199.279 0.149 20 0 ACADRO CCc1cc(NC(=O)C[NH2+]C)nn1C 843502336 583133243 /nfs/dbraw/zinc/13/32/43/583133243.db2.gz ZHRYFAUPONCGFD-UHFFFAOYSA-N 1 0 196.254 0.140 20 0 ACADRO CC[C@@](C)(CC(=O)OC)[NH2+]CCN 843390127 583133254 /nfs/dbraw/zinc/13/32/54/583133254.db2.gz LRYFTMDPQOTUOQ-VIFPVBQESA-N 1 0 188.271 0.267 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)/C=C/SC 843484541 583133259 /nfs/dbraw/zinc/13/32/59/583133259.db2.gz SNSKBDCAWKOHJB-KPJROHGDSA-N 1 0 188.296 0.717 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)C=C1CCC1 843485166 583133288 /nfs/dbraw/zinc/13/32/88/583133288.db2.gz YIKMFUFSWADICI-VIFPVBQESA-N 1 0 182.267 0.950 20 0 ACADRO CC[C@](C)(CC(=O)OC)[NH2+]CCN 843390125 583133295 /nfs/dbraw/zinc/13/32/95/583133295.db2.gz LRYFTMDPQOTUOQ-SECBINFHSA-N 1 0 188.271 0.267 20 0 ACADRO CC[C@H]([NH3+])CNC(=O)/C=C\SC 843484542 583133308 /nfs/dbraw/zinc/13/33/08/583133308.db2.gz SNSKBDCAWKOHJB-MJSGSUOKSA-N 1 0 188.296 0.717 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)C=C1CCC1 843485121 583133309 /nfs/dbraw/zinc/13/33/09/583133309.db2.gz YIKMFUFSWADICI-SECBINFHSA-N 1 0 182.267 0.950 20 0 ACADRO CC[C@@H]([NH3+])CNC(=O)/C=C\SC 843484540 583133351 /nfs/dbraw/zinc/13/33/51/583133351.db2.gz SNSKBDCAWKOHJB-IQXGSHKSSA-N 1 0 188.296 0.717 20 0 ACADRO CCc1cc(NC(=O)[C@@H](C)[NH3+])nn1C 843502076 583133407 /nfs/dbraw/zinc/13/34/07/583133407.db2.gz XJZZSGAGACOSLX-ZCFIWIBFSA-N 1 0 196.254 0.268 20 0 ACADRO C[NH+](C)CCNC(=O)[C@H]1CCC(=O)C1 843750252 583135094 /nfs/dbraw/zinc/13/50/94/583135094.db2.gz PYUBYIKAQREGTH-QMMMGPOBSA-N 1 0 198.266 0.033 20 0 ACADRO C[NH+](C)CCNC(=O)[C@@H]1CCC(=O)C1 843750251 583135179 /nfs/dbraw/zinc/13/51/79/583135179.db2.gz PYUBYIKAQREGTH-MRVPVSSYSA-N 1 0 198.266 0.033 20 0 ACADRO COC[C@H]1C[C@@H](O)C[N@@H+]1CCF 844404634 583140717 /nfs/dbraw/zinc/14/07/17/583140717.db2.gz SLUWHZPKDJGOKN-HTQZYQBOSA-N 1 0 177.219 0.038 20 0 ACADRO CN1CCC[C@@H]1C[NH2+][C@@H](CO)C1CC1 844317174 583140742 /nfs/dbraw/zinc/14/07/42/583140742.db2.gz LFCISVHTJCWMDG-MNOVXSKESA-N 1 0 198.310 0.441 20 0 ACADRO CN1CCC[C@@H]1C[NH2+][C@H](CO)C1CC1 844317172 583141035 /nfs/dbraw/zinc/14/10/35/583141035.db2.gz LFCISVHTJCWMDG-GHMZBOCLSA-N 1 0 198.310 0.441 20 0 ACADRO CO[C@@H]1CC[N@H+](C[C@H]2CCCN2C)C1 844301179 583141074 /nfs/dbraw/zinc/14/10/74/583141074.db2.gz UFUAZYGYMOZJCM-GHMZBOCLSA-N 1 0 198.310 0.801 20 0 ACADRO C[C@@H](CCO)[N@H+](C)CC[S@](C)=O 844449585 583141276 /nfs/dbraw/zinc/14/12/76/583141276.db2.gz LPZLBAMSFQXUDW-UFBFGSQYSA-N 1 0 193.312 0.068 20 0 ACADRO C[C@@H](CCO)[N@H+](C)CC[S@@](C)=O 844449583 583141386 /nfs/dbraw/zinc/14/13/86/583141386.db2.gz LPZLBAMSFQXUDW-QPUJVOFHSA-N 1 0 193.312 0.068 20 0 ACADRO C[C@H](CCO)[N@H+](C)CC[S@@](C)=O 844449582 583141508 /nfs/dbraw/zinc/14/15/08/583141508.db2.gz LPZLBAMSFQXUDW-PRHODGIISA-N 1 0 193.312 0.068 20 0 ACADRO COC(C[N@H+](C)[C@H](C)CCO)OC 844451728 583141568 /nfs/dbraw/zinc/14/15/68/583141568.db2.gz UBSNSBVMKFVCTL-MRVPVSSYSA-N 1 0 191.271 0.308 20 0 ACADRO C[C@@H](CCO)[N@H+](C)CC1OCCO1 844451156 583141753 /nfs/dbraw/zinc/14/17/53/583141753.db2.gz QXPCDKFZWMSTAM-QMMMGPOBSA-N 1 0 189.255 0.062 20 0 ACADRO COCC[N@H+]1C[C@@H]2[C@H](C1)C2(F)F 844450742 583141782 /nfs/dbraw/zinc/14/17/82/583141782.db2.gz IMVKNYLCXGIWBU-KNVOCYPGSA-N 1 0 177.194 0.830 20 0 ACADRO C[C@H](CCO)[N@H+](C)CC1OCCO1 844451155 583141807 /nfs/dbraw/zinc/14/18/07/583141807.db2.gz QXPCDKFZWMSTAM-MRVPVSSYSA-N 1 0 189.255 0.062 20 0 ACADRO COC(C[N@H+](C)[C@@H](C)CCO)OC 844451729 583141931 /nfs/dbraw/zinc/14/19/31/583141931.db2.gz UBSNSBVMKFVCTL-QMMMGPOBSA-N 1 0 191.271 0.308 20 0 ACADRO C[C@H](CCO)[N@H+](C)CC[S@](C)=O 844449575 583142064 /nfs/dbraw/zinc/14/20/64/583142064.db2.gz LPZLBAMSFQXUDW-PELKAZGASA-N 1 0 193.312 0.068 20 0 ACADRO C[C@H](CCO)[N@H+](C)CCF 844450053 583142070 /nfs/dbraw/zinc/14/20/70/583142070.db2.gz NXFNZGHXVGWOJD-SSDOTTSWSA-N 1 0 149.209 0.659 20 0 ACADRO C[C@@H](CCO)[N@H+](C)CCF 844450064 583142146 /nfs/dbraw/zinc/14/21/46/583142146.db2.gz NXFNZGHXVGWOJD-ZETCQYMHSA-N 1 0 149.209 0.659 20 0 ACADRO FC1(F)[C@@H]2C[N@H+]([C@H]3CCOC3)C[C@@H]21 844457530 583142437 /nfs/dbraw/zinc/14/24/37/583142437.db2.gz LDEGUFOMMALNOT-BIIVOSGPSA-N 1 0 189.205 0.972 20 0 ACADRO FC1(F)[C@@H]2C[N@H+]([C@@H]3CCOC3)C[C@@H]21 844457532 583142800 /nfs/dbraw/zinc/14/28/00/583142800.db2.gz LDEGUFOMMALNOT-PRJMDXOYSA-N 1 0 189.205 0.972 20 0 ACADRO C[C@H](CCO)[NH2+][C@@H](CO)CCF 846208978 583152815 /nfs/dbraw/zinc/15/28/15/583152815.db2.gz OIGJGGGXKYOYOP-HTQZYQBOSA-N 1 0 179.235 0.067 20 0 ACADRO C[C@H](CCO)[NH2+][C@H](CO)CCF 846208980 583153082 /nfs/dbraw/zinc/15/30/82/583153082.db2.gz OIGJGGGXKYOYOP-SFYZADRCSA-N 1 0 179.235 0.067 20 0 ACADRO C[C@@H](CCO)[NH2+][C@H](CO)CCF 846208981 583153205 /nfs/dbraw/zinc/15/32/05/583153205.db2.gz OIGJGGGXKYOYOP-YUMQZZPRSA-N 1 0 179.235 0.067 20 0 ACADRO C[C@@H](CCO)[NH2+][C@@H](CO)CCF 846208979 583153426 /nfs/dbraw/zinc/15/34/26/583153426.db2.gz OIGJGGGXKYOYOP-JGVFFNPUSA-N 1 0 179.235 0.067 20 0 ACADRO CONC(=O)[C@H]1CCC[NH2+]CC1 846673280 583158612 /nfs/dbraw/zinc/15/86/12/583158612.db2.gz UQGXXEAKCMPMTO-ZETCQYMHSA-N 1 0 172.228 0.054 20 0 ACADRO [NH3+]CCCCCC(=O)N1CCCCN1 846684448 583158670 /nfs/dbraw/zinc/15/86/70/583158670.db2.gz MHXCPABURSPWGW-UHFFFAOYSA-N 1 0 199.298 0.633 20 0 ACADRO CCONC(=O)[C@@H]1CCC[NH2+]CC1 846671675 583158675 /nfs/dbraw/zinc/15/86/75/583158675.db2.gz FIBJKIQXCRLGCT-MRVPVSSYSA-N 1 0 186.255 0.444 20 0 ACADRO [NH3+][C@H](CC(=O)N1CCCCN1)C1CC1 846684810 583158812 /nfs/dbraw/zinc/15/88/12/583158812.db2.gz SIVAPJQMOQUTKA-SECBINFHSA-N 1 0 197.282 0.241 20 0 ACADRO CON(C)C(=O)[C@H]1CCC[NH2+]CC1 846672183 583158936 /nfs/dbraw/zinc/15/89/36/583158936.db2.gz KTXNHFACTVJDEC-QMMMGPOBSA-N 1 0 186.255 0.396 20 0 ACADRO [NH3+]CCNC(=O)/C=C\C1CCCC1 846662212 583158958 /nfs/dbraw/zinc/15/89/58/583158958.db2.gz NUFPUCQTIVCDND-WAYWQWQTSA-N 1 0 182.267 0.808 20 0 ACADRO CCONC(=O)[C@H]1CCC[NH2+]CC1 846671676 583158971 /nfs/dbraw/zinc/15/89/71/583158971.db2.gz FIBJKIQXCRLGCT-QMMMGPOBSA-N 1 0 186.255 0.444 20 0 ACADRO CONC(=O)[C@@H]1CCC[NH2+]CC1 846673279 583159026 /nfs/dbraw/zinc/15/90/26/583159026.db2.gz UQGXXEAKCMPMTO-SSDOTTSWSA-N 1 0 172.228 0.054 20 0 ACADRO C[C@@H]([NH2+]C1CC1)C(=O)N1CCCCN1 846685055 583159029 /nfs/dbraw/zinc/15/90/29/583159029.db2.gz YQBIOYCQMLRZPX-MRVPVSSYSA-N 1 0 197.282 0.254 20 0 ACADRO C[C@H]([NH2+]C1CC1)C(=O)N1CCCCN1 846685056 583159111 /nfs/dbraw/zinc/15/91/11/583159111.db2.gz YQBIOYCQMLRZPX-QMMMGPOBSA-N 1 0 197.282 0.254 20 0 ACADRO [NH3+][C@@H](CC(=O)N1CCCCN1)C1CC1 846684811 583159187 /nfs/dbraw/zinc/15/91/87/583159187.db2.gz SIVAPJQMOQUTKA-VIFPVBQESA-N 1 0 197.282 0.241 20 0 ACADRO CON(C)C(=O)[C@@H]1CCC[NH2+]CC1 846672182 583159198 /nfs/dbraw/zinc/15/91/98/583159198.db2.gz KTXNHFACTVJDEC-MRVPVSSYSA-N 1 0 186.255 0.396 20 0 ACADRO [NH3+]CCNC(=O)/C=C/C1CCCC1 846662211 583159235 /nfs/dbraw/zinc/15/92/35/583159235.db2.gz NUFPUCQTIVCDND-AATRIKPKSA-N 1 0 182.267 0.808 20 0 ACADRO CN1C[C@@H]([N@H+](C)CCF)CCC1=O 846920028 583160749 /nfs/dbraw/zinc/16/07/49/583160749.db2.gz JRLBFQSSBZZCTI-QMMMGPOBSA-N 1 0 188.246 0.509 20 0 ACADRO CNC(=O)CCC[N@@H+]1CC[C@@H](F)C1 846936489 583160802 /nfs/dbraw/zinc/16/08/02/583160802.db2.gz FJMZFCDLSMACRG-MRVPVSSYSA-N 1 0 188.246 0.556 20 0 ACADRO C[N@@H+]1CCN(CCF)CC1(C)C 846889468 583160848 /nfs/dbraw/zinc/16/08/48/583160848.db2.gz NWFFZQYWRNZPFP-UHFFFAOYSA-N 1 0 174.263 0.982 20 0 ACADRO CNC(=O)CCC[N@@H+]1CC[C@H](F)C1 846936495 583160858 /nfs/dbraw/zinc/16/08/58/583160858.db2.gz FJMZFCDLSMACRG-QMMMGPOBSA-N 1 0 188.246 0.556 20 0 ACADRO CN1C[C@H]([N@H+](C)CCF)CCC1=O 846920021 583160919 /nfs/dbraw/zinc/16/09/19/583160919.db2.gz JRLBFQSSBZZCTI-MRVPVSSYSA-N 1 0 188.246 0.509 20 0 ACADRO CCOC=CC(=O)NCc1c[nH]cn1 847516828 583162870 /nfs/dbraw/zinc/16/28/70/583162870.db2.gz XXBSBKYXPUIOSH-ARJAWSKDSA-N 1 0 195.222 0.576 20 0 ACADRO CCOC=CC(=O)NCc1c[nH]cn1 847516829 583162904 /nfs/dbraw/zinc/16/29/04/583162904.db2.gz XXBSBKYXPUIOSH-ONEGZZNKSA-N 1 0 195.222 0.576 20 0 ACADRO CCO/C=C/C(=O)NCC[NH+]1CCC1 847606165 583163691 /nfs/dbraw/zinc/16/36/91/583163691.db2.gz PNKSTMDSDWXKNP-RUDMXATFSA-N 1 0 198.266 0.359 20 0 ACADRO CCO/C=C\C(=O)NCC[NH+]1CCC1 847606166 583163999 /nfs/dbraw/zinc/16/39/99/583163999.db2.gz PNKSTMDSDWXKNP-WTKPLQERSA-N 1 0 198.266 0.359 20 0 ACADRO C[C@@H](CCO)[NH2+]C[C@H]1CCCO1 107124492 583164261 /nfs/dbraw/zinc/16/42/61/583164261.db2.gz PBTDUMAQUKNSAH-DTWKUNHWSA-N 1 0 173.256 0.526 20 0 ACADRO OCC[C@H]([NH2+]C[C@H]1CCCO1)C1CC1 107142586 583164331 /nfs/dbraw/zinc/16/43/31/583164331.db2.gz NVGYHBIRBACEFG-MNOVXSKESA-N 1 0 199.294 0.916 20 0 ACADRO C[C@H](CCO)[NH2+]C[C@@H]1CCCO1 107124491 583164593 /nfs/dbraw/zinc/16/45/93/583164593.db2.gz PBTDUMAQUKNSAH-BDAKNGLRSA-N 1 0 173.256 0.526 20 0 ACADRO C[C@H](CCO)[NH2+]C[C@H]1CCCO1 107124494 583164601 /nfs/dbraw/zinc/16/46/01/583164601.db2.gz PBTDUMAQUKNSAH-RKDXNWHRSA-N 1 0 173.256 0.526 20 0 ACADRO OCC[C@@H]([NH2+]C[C@H]1CCCO1)C1CC1 107142591 583164612 /nfs/dbraw/zinc/16/46/12/583164612.db2.gz NVGYHBIRBACEFG-GHMZBOCLSA-N 1 0 199.294 0.916 20 0 ACADRO OCC[C@H]([NH2+]C[C@@H]1CCCO1)C1CC1 107142588 583164637 /nfs/dbraw/zinc/16/46/37/583164637.db2.gz NVGYHBIRBACEFG-QWRGUYRKSA-N 1 0 199.294 0.916 20 0 ACADRO OCC[C@@H]([NH2+]C[C@@H]1CCCO1)C1CC1 107142593 583164848 /nfs/dbraw/zinc/16/48/48/583164848.db2.gz NVGYHBIRBACEFG-WDEREUQCSA-N 1 0 199.294 0.916 20 0 ACADRO C[C@@H](CCO)[NH2+]C[C@@H]1CCCO1 107124487 583164812 /nfs/dbraw/zinc/16/48/12/583164812.db2.gz PBTDUMAQUKNSAH-IUCAKERBSA-N 1 0 173.256 0.526 20 0 ACADRO [NH3+]C[C@H](O)c1cnn(C2CCC2)c1 107342168 583165293 /nfs/dbraw/zinc/16/52/93/583165293.db2.gz UAGJSBXMSJZFRG-VIFPVBQESA-N 1 0 181.239 0.600 20 0 ACADRO [NH3+]C[C@@H](O)c1cnn(C2CCC2)c1 107342165 583165413 /nfs/dbraw/zinc/16/54/13/583165413.db2.gz UAGJSBXMSJZFRG-SECBINFHSA-N 1 0 181.239 0.600 20 0 ACADRO C=C=CCNC(=O)[C@@H]1CC[N@H+](C)[C@@H]1C 848112861 583165562 /nfs/dbraw/zinc/16/55/62/583165562.db2.gz WQHIZZWTWXIORX-NXEZZACHSA-N 1 0 194.278 0.784 20 0 ACADRO C=C=CCNC(=O)Cc1[nH]cnc1C 848113924 583165873 /nfs/dbraw/zinc/16/58/73/583165873.db2.gz CJWUELYMXFOLSM-UHFFFAOYSA-N 1 0 191.234 0.718 20 0 ACADRO C=C=CCNC(=O)[C@H](CC)[NH+](C)C 848115915 583166739 /nfs/dbraw/zinc/16/67/39/583166739.db2.gz WKVDLKGQICVZMG-VIFPVBQESA-N 1 0 182.267 0.784 20 0 ACADRO C=C=CCNC(=O)[C@H](C)[NH+](C)C 848115838 583166785 /nfs/dbraw/zinc/16/67/85/583166785.db2.gz SSGXSRPOBBPPMI-QMMMGPOBSA-N 1 0 168.240 0.394 20 0 ACADRO C=C=CCNC(=O)[C@@H](CC)[NH+](C)C 848115914 583166880 /nfs/dbraw/zinc/16/68/80/583166880.db2.gz WKVDLKGQICVZMG-SECBINFHSA-N 1 0 182.267 0.784 20 0 ACADRO C=C=CCNC(=O)C1CC[NH+](C)CC1 848116457 583166990 /nfs/dbraw/zinc/16/69/90/583166990.db2.gz MZGXYBPXUXTZDN-UHFFFAOYSA-N 1 0 194.278 0.786 20 0 ACADRO C/C(=C/c1ccco1)C(=O)NCC[NH3+] 848392921 583167084 /nfs/dbraw/zinc/16/70/84/583167084.db2.gz KFGVQZJDKNRPNZ-FPLPWBNLSA-N 1 0 194.234 0.758 20 0 ACADRO C/C(=C\c1ccco1)C(=O)NCC[NH3+] 848392920 583167454 /nfs/dbraw/zinc/16/74/54/583167454.db2.gz KFGVQZJDKNRPNZ-BQYQJAHWSA-N 1 0 194.234 0.758 20 0 ACADRO CON(C)C(=O)[C@H]1C[C@]12CCC[NH2+]C2 848406515 583168125 /nfs/dbraw/zinc/16/81/25/583168125.db2.gz GDGRVIMCBMBTFH-SCZZXKLOSA-N 1 0 198.266 0.396 20 0 ACADRO CONC(=O)[C@H]1C[C@]12CCC[NH2+]C2 848406113 583168240 /nfs/dbraw/zinc/16/82/40/583168240.db2.gz BDCKLXCGIYQRLA-APPZFPTMSA-N 1 0 184.239 0.054 20 0 ACADRO CON(C)C(=O)[C@@H]1C[C@]12CCC[NH2+]C2 848406517 583168261 /nfs/dbraw/zinc/16/82/61/583168261.db2.gz GDGRVIMCBMBTFH-WPRPVWTQSA-N 1 0 198.266 0.396 20 0 ACADRO CONC(=O)[C@@H]1C[C@@]12CCC[NH2+]C2 848406115 583168396 /nfs/dbraw/zinc/16/83/96/583168396.db2.gz BDCKLXCGIYQRLA-IONNQARKSA-N 1 0 184.239 0.054 20 0 ACADRO CONC(=O)[C@H]1C[C@@]12CCC[NH2+]C2 848406116 583168425 /nfs/dbraw/zinc/16/84/25/583168425.db2.gz BDCKLXCGIYQRLA-VXNVDRBHSA-N 1 0 184.239 0.054 20 0 ACADRO CCONC(=O)[C@H]1C[C@]12CCC[NH2+]C2 848406809 583168446 /nfs/dbraw/zinc/16/84/46/583168446.db2.gz JQYUCWWPHVHFST-SCZZXKLOSA-N 1 0 198.266 0.444 20 0 ACADRO CCONC(=O)[C@@H]1C[C@@]12CCC[NH2+]C2 848406810 583168465 /nfs/dbraw/zinc/16/84/65/583168465.db2.gz JQYUCWWPHVHFST-WCBMZHEXSA-N 1 0 198.266 0.444 20 0 ACADRO CON(C)C(=O)[C@@H]1C[C@@]12CCC[NH2+]C2 848406516 583168528 /nfs/dbraw/zinc/16/85/28/583168528.db2.gz GDGRVIMCBMBTFH-WCBMZHEXSA-N 1 0 198.266 0.396 20 0 ACADRO CCONC(=O)[C@@H]1C[C@]12CCC[NH2+]C2 848406811 583168576 /nfs/dbraw/zinc/16/85/76/583168576.db2.gz JQYUCWWPHVHFST-WPRPVWTQSA-N 1 0 198.266 0.444 20 0 ACADRO CON(C)C(=O)[C@H]1C[C@@]12CCC[NH2+]C2 848406514 583168666 /nfs/dbraw/zinc/16/86/66/583168666.db2.gz 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182.227 0.569 20 0 ACADRO CC1(C)C[C@@H]1NC(=[NH2+])N1CCOCC1 849042033 583178484 /nfs/dbraw/zinc/17/84/84/583178484.db2.gz VNKTYXUYEZWIBM-QMMMGPOBSA-N 1 0 197.282 0.641 20 0 ACADRO CC1(C)C[C@@H](CNC(N)=[NH2+])CCO1 849039317 583178492 /nfs/dbraw/zinc/17/84/92/583178492.db2.gz SDCCOJJRLASDSS-ZETCQYMHSA-N 1 0 185.271 0.675 20 0 ACADRO CCO[C@H]1C[C@@H](NC2=[NH+]C[C@H](C)N2)C1 849040084 583178508 /nfs/dbraw/zinc/17/85/08/583178508.db2.gz JQURXOVMAXRNSD-XHNCKOQMSA-N 1 0 197.282 0.491 20 0 ACADRO CCO[C@H]1C[C@@H](NC(=[NH2+])N(C)C)C1 849039966 583178512 /nfs/dbraw/zinc/17/85/12/583178512.db2.gz BEOYVUAPPHVIFV-OCAPTIKFSA-N 1 0 185.271 0.640 20 0 ACADRO CCCCNC(=[NH2+])N[C@H]1C[C@@H](O)C1 849038715 583178520 /nfs/dbraw/zinc/17/85/20/583178520.db2.gz YYWLGSPJZUZDSA-OCAPTIKFSA-N 1 0 185.271 0.424 20 0 ACADRO C[C@H]1CC[C@@H](CNC(=[NH2+])N2CCC2)O1 849039832 583178525 /nfs/dbraw/zinc/17/85/25/583178525.db2.gz UCKOQRSNMNQVDM-IUCAKERBSA-N 1 0 197.282 0.784 20 0 ACADRO C[C@@H]1O[C@H](C)C[C@@H]1CNC(=[NH2+])N(C)C 849042561 583178535 /nfs/dbraw/zinc/17/85/35/583178535.db2.gz SLVNPEJLVHBHCM-HRDYMLBCSA-N 1 0 199.298 0.886 20 0 ACADRO [NH2+]=C(NC1CCC1)N[C@H]1C[C@@H](O)C1 849038634 583178537 /nfs/dbraw/zinc/17/85/37/583178537.db2.gz WAGSYQUTNOHHBL-OCAPTIKFSA-N 1 0 183.255 0.176 20 0 ACADRO C[C@@H]1O[C@H](C)C[C@H]1CNC(=[NH2+])N(C)C 849042563 583178560 /nfs/dbraw/zinc/17/85/60/583178560.db2.gz SLVNPEJLVHBHCM-VGMNWLOBSA-N 1 0 199.298 0.886 20 0 ACADRO CNC(=[NH2+])NC[C@@H](C)CCOC 849041333 583178566 /nfs/dbraw/zinc/17/85/66/583178566.db2.gz BOMHWONCYCOATG-ZETCQYMHSA-N 1 0 173.260 0.403 20 0 ACADRO COCCNC(=[NH2+])N[C@@H]1C[C@H]1C(C)C 849040973 583178569 /nfs/dbraw/zinc/17/85/69/583178569.db2.gz GIVDDDWPJCFGPL-DTWKUNHWSA-N 1 0 199.298 0.791 20 0 ACADRO COCC[C@@H](C)CNC(=[NH2+])N1CCC1 849041966 583178595 /nfs/dbraw/zinc/17/85/95/583178595.db2.gz SDGPKRIGEVFRCQ-SECBINFHSA-N 1 0 199.298 0.889 20 0 ACADRO CNC(=[NH2+])NC[C@H](C)CCOC 849041324 583178597 /nfs/dbraw/zinc/17/85/97/583178597.db2.gz BOMHWONCYCOATG-SSDOTTSWSA-N 1 0 173.260 0.403 20 0 ACADRO CC(C)O[C@H]1C[C@@H](NC(N)=[NH2+])C1 849040070 583178612 /nfs/dbraw/zinc/17/86/12/583178612.db2.gz IVTHPTUHRZGTIP-KNVOCYPGSA-N 1 0 171.244 0.425 20 0 ACADRO CC(C)[C@@H]1C[C@H]1NC1=[NH+]CCN1C 849041641 583178624 /nfs/dbraw/zinc/17/86/24/583178624.db2.gz UHRNGOSQHVRHGU-DTWKUNHWSA-N 1 0 181.283 0.922 20 0 ACADRO CCO[C@H]1C[C@@H](NC2=[NH+]C[C@@H](C)N2)C1 849040083 583178633 /nfs/dbraw/zinc/17/86/33/583178633.db2.gz JQURXOVMAXRNSD-HLTSFMKQSA-N 1 0 197.282 0.491 20 0 ACADRO CNC(=[NH2+])NCCCC1(O)CCC1 849043418 583178650 /nfs/dbraw/zinc/17/86/50/583178650.db2.gz CEUVPOWVXKCJQT-UHFFFAOYSA-N 1 0 185.271 0.425 20 0 ACADRO NC(=[NH2+])NCCc1cccc(F)c1F 849078378 583178759 /nfs/dbraw/zinc/17/87/59/583178759.db2.gz QQMLHZKJQDVPIN-UHFFFAOYSA-N 1 0 199.204 0.990 20 0 ACADRO COc1cc(F)cc(CNC(N)=[NH2+])c1 849053265 583178785 /nfs/dbraw/zinc/17/87/85/583178785.db2.gz RSFJHDIWXJIFNW-UHFFFAOYSA-N 1 0 197.213 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/nfs/dbraw/zinc/17/92/04/583179204.db2.gz BIQONKUMICOGSG-JGVFFNPUSA-N 1 0 167.256 0.919 20 0 ACADRO NC(=[NH2+])NCc1ccc(O)c(F)c1 849082040 583179257 /nfs/dbraw/zinc/17/92/57/583179257.db2.gz LISQJTLSCZMMIJ-UHFFFAOYSA-N 1 0 183.186 0.514 20 0 ACADRO NC(=[NH2+])NC[C@@H]1C[C@H]1C1CCC1 849044426 583179288 /nfs/dbraw/zinc/17/92/88/583179288.db2.gz OGEAKYOKJVAQJE-YUMQZZPRSA-N 1 0 167.256 0.906 20 0 ACADRO NC(=[NH2+])N[C@@H]1C[C@H]1C1CCC1 849045328 583179321 /nfs/dbraw/zinc/17/93/21/583179321.db2.gz VHABARXCNATQEM-NKWVEPMBSA-N 1 0 153.229 0.658 20 0 ACADRO CC(C)NC(=[NH2+])N[C@@H](CO)CCF 849048911 583179324 /nfs/dbraw/zinc/17/93/24/583179324.db2.gz NDJCMVPOJNKMBW-SSDOTTSWSA-N 1 0 191.250 0.229 20 0 ACADRO CC(C)NC(=[NH2+])N[C@H](CO)CCF 849048912 583179327 /nfs/dbraw/zinc/17/93/27/583179327.db2.gz NDJCMVPOJNKMBW-ZETCQYMHSA-N 1 0 191.250 0.229 20 0 ACADRO OC[C@@H]([NH2+][C@@H]1CCCC[C@H]1O)C1CC1 849214464 583179646 /nfs/dbraw/zinc/17/96/46/583179646.db2.gz ZVYAUBJVYPOLLG-GMTAPVOTSA-N 1 0 199.294 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/nfs/dbraw/zinc/18/51/68/583185168.db2.gz YSXIZWJRVMVLPZ-GUBZILKMSA-N 1 0 185.267 0.526 20 0 ACADRO CON(C)CC[NH2+][C@@H]1CCO[C@@H]1C 850478619 583185219 /nfs/dbraw/zinc/18/52/19/583185219.db2.gz DJDMVKGLJFVZTJ-RKDXNWHRSA-N 1 0 188.271 0.247 20 0 ACADRO CON(C)CC[NH2+][C@@H]1CO[C@@H](C)C1 850477999 583185250 /nfs/dbraw/zinc/18/52/50/583185250.db2.gz MHHFWEVEWPDYNE-IUCAKERBSA-N 1 0 188.271 0.247 20 0 ACADRO CC[C@@H](COC)[NH2+]CCN(C)OC 850480858 583185284 /nfs/dbraw/zinc/18/52/84/583185284.db2.gz VVKWICSTUYQNAD-VIFPVBQESA-N 1 0 190.287 0.494 20 0 ACADRO CON(C)CC[NH2+][C@H]1CO[C@H](C)C1 850478001 583185301 /nfs/dbraw/zinc/18/53/01/583185301.db2.gz MHHFWEVEWPDYNE-RKDXNWHRSA-N 1 0 188.271 0.247 20 0 ACADRO Cc1c[nH]c(C[NH2+][C@@H]2CC[C@H]2O)n1 850332613 583185316 /nfs/dbraw/zinc/18/53/16/583185316.db2.gz NUIBMTSTYHVLOO-HTQZYQBOSA-N 1 0 181.239 0.331 20 0 ACADRO CON(C)CC[NH2+][C@@H]1CCO[C@H]1C 850478617 583185329 /nfs/dbraw/zinc/18/53/29/583185329.db2.gz DJDMVKGLJFVZTJ-DTWKUNHWSA-N 1 0 188.271 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ACADRO CCC[N@@H+]1CC[C@H](N2CCOC2=O)C1 852433579 583207129 /nfs/dbraw/zinc/20/71/29/583207129.db2.gz VVRIHFKRLMHZFQ-VIFPVBQESA-N 1 0 198.266 0.923 20 0 ACADRO CC(C)[N@@H+]1CC[C@H](N2CCOC2=O)C1 852433156 583207145 /nfs/dbraw/zinc/20/71/45/583207145.db2.gz SXHJMBSMLRMBHN-VIFPVBQESA-N 1 0 198.266 0.921 20 0 ACADRO Cn1ncc(C[N@@H+]2CC[C@H]3C[C@H]3C2)n1 852633940 583208691 /nfs/dbraw/zinc/20/86/91/583208691.db2.gz JSHWIFYOFOJZSV-IUCAKERBSA-N 1 0 192.266 0.657 20 0 ACADRO CCC[N@@H+]1CC[C@@H](N2CCOC2=O)C1 852433578 583207301 /nfs/dbraw/zinc/20/73/01/583207301.db2.gz VVRIHFKRLMHZFQ-SECBINFHSA-N 1 0 198.266 0.923 20 0 ACADRO CC(C)[N@@H+]1CC[C@@H](N2CCOC2=O)C1 852433155 583207460 /nfs/dbraw/zinc/20/74/60/583207460.db2.gz SXHJMBSMLRMBHN-SECBINFHSA-N 1 0 198.266 0.921 20 0 ACADRO CC[N@@H+]1CC[C@H](N2CCOC2=O)C1 852431614 583207781 /nfs/dbraw/zinc/20/77/81/583207781.db2.gz DQPFXTKIYMBFID-QMMMGPOBSA-N 1 0 184.239 0.533 20 0 ACADRO Cn1ncc(C[N@@H+]2CC[C@@H]3C[C@@H]3C2)n1 852633972 583208305 /nfs/dbraw/zinc/20/83/05/583208305.db2.gz JSHWIFYOFOJZSV-RKDXNWHRSA-N 1 0 192.266 0.657 20 0 ACADRO C[S@](=O)CC[N@@H+]1CC[C@@H]2C[C@@H]2C1 852634471 583208316 /nfs/dbraw/zinc/20/83/16/583208316.db2.gz NOCJDXLZEFCTKO-LNLATYFQSA-N 1 0 187.308 0.707 20 0 ACADRO CN1CCN(CCF)CCC1=O 852578080 583208871 /nfs/dbraw/zinc/20/88/71/583208871.db2.gz QWAIMSBKUDXLMU-UHFFFAOYSA-N 1 0 174.219 0.120 20 0 ACADRO C[S@](=O)CC[N@@H+]1CC[C@H]2C[C@H]2C1 852634470 583208924 /nfs/dbraw/zinc/20/89/24/583208924.db2.gz NOCJDXLZEFCTKO-AUTRQRHGSA-N 1 0 187.308 0.707 20 0 ACADRO O=C1OCC[C@@H]1[N@@H+]1CC[C@@H]2C[C@@H]2C1 852636177 583209911 /nfs/dbraw/zinc/20/99/11/583209911.db2.gz PKKCOQNHIPUBMM-HLTSFMKQSA-N 1 0 181.235 0.644 20 0 ACADRO C1COC(C[N@@H+]2CC[C@H]3C[C@H]3C2)O1 852635463 583209980 /nfs/dbraw/zinc/20/99/80/583209980.db2.gz NCKUKVJWNNYSLG-IUCAKERBSA-N 1 0 183.251 0.701 20 0 ACADRO C1COC(C[N@@H+]2CC[C@@H]3C[C@@H]3C2)O1 852635464 583210187 /nfs/dbraw/zinc/21/01/87/583210187.db2.gz NCKUKVJWNNYSLG-RKDXNWHRSA-N 1 0 183.251 0.701 20 0 ACADRO O=C1OCC[C@@H]1[N@@H+]1CC[C@H]2C[C@H]2C1 852636176 583210377 /nfs/dbraw/zinc/21/03/77/583210377.db2.gz PKKCOQNHIPUBMM-CIUDSAMLSA-N 1 0 181.235 0.644 20 0 ACADRO C[NH2+]CCN(C)[C@H](C)c1nnc(C)[nH]1 852750304 583210758 /nfs/dbraw/zinc/21/07/58/583210758.db2.gz ZMAFBKUIAHPUED-SSDOTTSWSA-N 1 0 197.286 0.325 20 0 ACADRO NCC[N@H+](CCO)CC1CC=CC1 852746142 583211072 /nfs/dbraw/zinc/21/10/72/583211072.db2.gz DXLYZLSZSNSTHM-UHFFFAOYSA-N 1 0 184.283 0.206 20 0 ACADRO CC[NH+]1CCC(N2CCOC2=O)CC1 852723475 583211109 /nfs/dbraw/zinc/21/11/09/583211109.db2.gz YDQAIPNSNKHUCW-UHFFFAOYSA-N 1 0 198.266 0.923 20 0 ACADRO C[NH2+]CCN(C)[C@@H](C)c1nnc(C)[nH]1 852750305 583211426 /nfs/dbraw/zinc/21/14/26/583211426.db2.gz ZMAFBKUIAHPUED-ZETCQYMHSA-N 1 0 197.286 0.325 20 0 ACADRO CCc1nocc1CN(C)CC[NH2+]C 852749354 583211487 /nfs/dbraw/zinc/21/14/87/583211487.db2.gz LCOZNDDCEURWBD-UHFFFAOYSA-N 1 0 197.282 0.888 20 0 ACADRO [NH3+]CCN(CCO)CCC1CCC1 852747059 583211519 /nfs/dbraw/zinc/21/15/19/583211519.db2.gz WKNVQRNQVBELTK-UHFFFAOYSA-N 1 0 186.299 0.430 20 0 ACADRO CCC/C=C/C(=O)NCC[NH2+]C 852796655 583212002 /nfs/dbraw/zinc/21/20/02/583212002.db2.gz RGFVTEGOFOUONJ-AATRIKPKSA-N 1 0 170.256 0.678 20 0 ACADRO C/C(=C/C(=O)NCC[NH3+])c1ccco1 852790619 583212185 /nfs/dbraw/zinc/21/21/85/583212185.db2.gz SIXCZSJKCIQKHZ-FPLPWBNLSA-N 1 0 194.234 0.758 20 0 ACADRO CCC/C=C\C(=O)NCC[NH2+]C 852796656 583212377 /nfs/dbraw/zinc/21/23/77/583212377.db2.gz RGFVTEGOFOUONJ-WAYWQWQTSA-N 1 0 170.256 0.678 20 0 ACADRO CCCC[C@](C)(F)C(=O)NCC[NH3+] 852790096 583212379 /nfs/dbraw/zinc/21/23/79/583212379.db2.gz OEALYFWHVZNTTA-VIFPVBQESA-N 1 0 190.262 0.980 20 0 ACADRO CCCC[C@@](C)(F)C(=O)NCC[NH3+] 852790094 583212443 /nfs/dbraw/zinc/21/24/43/583212443.db2.gz OEALYFWHVZNTTA-SECBINFHSA-N 1 0 190.262 0.980 20 0 ACADRO C[NH2+]CCN(C)C(=O)C1CC2(CC2)C1 852826666 583212714 /nfs/dbraw/zinc/21/27/14/583212714.db2.gz NSWBHOLNTAFING-UHFFFAOYSA-N 1 0 196.294 0.854 20 0 ACADRO CSC(C)(C)C(=O)NCC[NH3+] 852789940 583212738 /nfs/dbraw/zinc/21/27/38/583212738.db2.gz MELGPBKFGJTVQF-UHFFFAOYSA-N 1 0 176.285 0.203 20 0 ACADRO C/C(=C\C(=O)NCC[NH3+])c1ccco1 852790604 583212836 /nfs/dbraw/zinc/21/28/36/583212836.db2.gz SIXCZSJKCIQKHZ-BQYQJAHWSA-N 1 0 194.234 0.758 20 0 ACADRO C[NH2+]CCNC(=O)C(C)(C)SC 852795657 583212850 /nfs/dbraw/zinc/21/28/50/583212850.db2.gz ILAXBQCMJRVGGY-UHFFFAOYSA-N 1 0 190.312 0.464 20 0 ACADRO C[NH2+]CCN(C)C(=O)CCCF 852826898 583212925 /nfs/dbraw/zinc/21/29/25/583212925.db2.gz UDSVTJYMRAHGDI-UHFFFAOYSA-N 1 0 176.235 0.414 20 0 ACADRO CC[C@@H]([NH2+]C)C(=O)N(C)c1cn[nH]c1 852872693 583213220 /nfs/dbraw/zinc/21/32/20/583213220.db2.gz PYGOAFQFFYDUHV-MRVPVSSYSA-N 1 0 196.254 0.371 20 0 ACADRO CCC/C=C\C(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 852880667 583213224 /nfs/dbraw/zinc/21/32/24/583213224.db2.gz CZXVZYFIMTXOLB-ICYVPOFHSA-N 1 0 194.278 0.677 20 0 ACADRO CSC(C)(C)C(=O)NC[C@H](C)[NH3+] 852877368 583213225 /nfs/dbraw/zinc/21/32/25/583213225.db2.gz GSCFKYWUYZUNIM-LURJTMIESA-N 1 0 190.312 0.591 20 0 ACADRO CCC/C=C/C(=O)NC[C@H](C)[NH3+] 852877649 583213229 /nfs/dbraw/zinc/21/32/29/583213229.db2.gz IMFOOWYZOSLHGX-GJIOHYHPSA-N 1 0 170.256 0.806 20 0 ACADRO CCC/C=C/C(=O)N(C)CC[NH3+] 852890999 583213361 /nfs/dbraw/zinc/21/33/61/583213361.db2.gz OHWKUKHCNVHGIN-AATRIKPKSA-N 1 0 170.256 0.760 20 0 ACADRO CN(c1cn[nH]c1)C(=O)[C@H]1C[C@H]([NH3+])C1 852872878 583213370 /nfs/dbraw/zinc/21/33/70/583213370.db2.gz SOLRXNBKORLHCC-LJGSYFOKSA-N 1 0 194.238 0.110 20 0 ACADRO CCC/C=C\C(=O)N(C)CC[NH3+] 852891000 583213400 /nfs/dbraw/zinc/21/34/00/583213400.db2.gz OHWKUKHCNVHGIN-WAYWQWQTSA-N 1 0 170.256 0.760 20 0 ACADRO CCC/C=C\C(=O)N[C@H](C)C[NH3+] 852876889 583213479 /nfs/dbraw/zinc/21/34/79/583213479.db2.gz WMDRALASGAARHT-RPSMYOMKSA-N 1 0 170.256 0.806 20 0 ACADRO CCC/C=C/C(=O)NCC1C[NH2+]C1 852874215 583213483 /nfs/dbraw/zinc/21/34/83/583213483.db2.gz NGRQDYCWNVQWPN-SNAWJCMRSA-N 1 0 182.267 0.678 20 0 ACADRO CCC/C=C/C(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 852880668 583213499 /nfs/dbraw/zinc/21/34/99/583213499.db2.gz CZXVZYFIMTXOLB-RCFZCHSMSA-N 1 0 194.278 0.677 20 0 ACADRO CCC/C=C\C(=O)NCC1C[NH2+]C1 852874214 583213539 /nfs/dbraw/zinc/21/35/39/583213539.db2.gz NGRQDYCWNVQWPN-PLNGDYQASA-N 1 0 182.267 0.678 20 0 ACADRO CON(C)C(=O)[C@@H]1[NH2+]CCC1(C)C 852856030 583213585 /nfs/dbraw/zinc/21/35/85/583213585.db2.gz LJHRLHGGXASSHC-ZETCQYMHSA-N 1 0 186.255 0.394 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)CCCF 852829663 583213611 /nfs/dbraw/zinc/21/36/11/583213611.db2.gz CKUMFWLMGNJRPW-LURJTMIESA-N 1 0 162.208 0.200 20 0 ACADRO [NH3+][C@@H]1C[C@@H]1C(=O)N1CC[C@H]2C[C@H]2C1 852864424 583213617 /nfs/dbraw/zinc/21/36/17/583213617.db2.gz VFPZHAGPMKLQPO-XSPKLOCKSA-N 1 0 180.251 0.202 20 0 ACADRO CSC(C)(C)C(=O)N[C@H](C)C[NH3+] 852876719 583213627 /nfs/dbraw/zinc/21/36/27/583213627.db2.gz QDIBLEWMXHEKPB-ZCFIWIBFSA-N 1 0 190.312 0.591 20 0 ACADRO O=C(N[C@@H]1C=CCC1)[C@@]1(F)CC[NH2+]C1 852847660 583213631 /nfs/dbraw/zinc/21/36/31/583213631.db2.gz RRZUEUJMYFLIKN-PSASIEDQSA-N 1 0 198.241 0.523 20 0 ACADRO O=C(N[C@@H]1C=CCC1)[C@]1(F)CC[NH2+]C1 852847661 583213634 /nfs/dbraw/zinc/21/36/34/583213634.db2.gz RRZUEUJMYFLIKN-SCZZXKLOSA-N 1 0 198.241 0.523 20 0 ACADRO O=C(N[C@H]1C=CCC1)[C@]1(F)CC[NH2+]C1 852847663 583213653 /nfs/dbraw/zinc/21/36/53/583213653.db2.gz RRZUEUJMYFLIKN-WPRPVWTQSA-N 1 0 198.241 0.523 20 0 ACADRO CON(C)C(=O)[C@H]1[NH2+]CCC1(C)C 852856029 583213693 /nfs/dbraw/zinc/21/36/93/583213693.db2.gz LJHRLHGGXASSHC-SSDOTTSWSA-N 1 0 186.255 0.394 20 0 ACADRO CCC/C=C/C(=O)NC[C@@H](C)[NH3+] 852877650 583213730 /nfs/dbraw/zinc/21/37/30/583213730.db2.gz IMFOOWYZOSLHGX-HQZHTGGTSA-N 1 0 170.256 0.806 20 0 ACADRO CCC/C=C/C(=O)N[C@H](C)C[NH3+] 852876888 583213732 /nfs/dbraw/zinc/21/37/32/583213732.db2.gz WMDRALASGAARHT-HQZHTGGTSA-N 1 0 170.256 0.806 20 0 ACADRO CSC(C)(C)C(=O)N[C@@H](C)C[NH3+] 852878841 583213773 /nfs/dbraw/zinc/21/37/73/583213773.db2.gz QDIBLEWMXHEKPB-LURJTMIESA-N 1 0 190.312 0.591 20 0 ACADRO Cc1ccoc1CC(=O)N[C@@H](C)C[NH3+] 852831161 583213780 /nfs/dbraw/zinc/21/37/80/583213780.db2.gz PMTGMAKZEMMMRE-QMMMGPOBSA-N 1 0 196.250 0.594 20 0 ACADRO CC[C@H]([NH2+]C)C(=O)N(C)c1cn[nH]c1 852872702 583213787 /nfs/dbraw/zinc/21/37/87/583213787.db2.gz PYGOAFQFFYDUHV-QMMMGPOBSA-N 1 0 196.254 0.371 20 0 ACADRO CSC(C)(C)C(=O)NC[C@@H](C)[NH3+] 852877370 583213886 /nfs/dbraw/zinc/21/38/86/583213886.db2.gz GSCFKYWUYZUNIM-ZCFIWIBFSA-N 1 0 190.312 0.591 20 0 ACADRO O=C(N[C@H]1C=CCC1)[C@@]1(F)CC[NH2+]C1 852847662 583214012 /nfs/dbraw/zinc/21/40/12/583214012.db2.gz RRZUEUJMYFLIKN-WCBMZHEXSA-N 1 0 198.241 0.523 20 0 ACADRO CSC(C)(C)C(=O)N(C)CC[NH3+] 852889861 583213927 /nfs/dbraw/zinc/21/39/27/583213927.db2.gz GKESXZGGDXOOTC-UHFFFAOYSA-N 1 0 190.312 0.545 20 0 ACADRO CCC/C=C/C(=O)N[C@@H](C)C[NH3+] 852879517 583213975 /nfs/dbraw/zinc/21/39/75/583213975.db2.gz WMDRALASGAARHT-GJIOHYHPSA-N 1 0 170.256 0.806 20 0 ACADRO CCC/C=C\C(=O)NC[C@@H](C)[NH3+] 852877651 583213978 /nfs/dbraw/zinc/21/39/78/583213978.db2.gz IMFOOWYZOSLHGX-RPSMYOMKSA-N 1 0 170.256 0.806 20 0 ACADRO CCC/C=C\C(=O)NC[C@H](C)[NH3+] 852877652 583213988 /nfs/dbraw/zinc/21/39/88/583213988.db2.gz IMFOOWYZOSLHGX-SLGIHZDVSA-N 1 0 170.256 0.806 20 0 ACADRO CC(C)[NH2+]CC(=O)N(C)c1cn[nH]c1 852872823 583214006 /nfs/dbraw/zinc/21/40/06/583214006.db2.gz RUGFIXUCLYPUMG-UHFFFAOYSA-N 1 0 196.254 0.371 20 0 ACADRO [NH3+][C@@H]1C[C@@H]1C(=O)N1CC[C@@H]2C[C@@H]2C1 852864421 583214019 /nfs/dbraw/zinc/21/40/19/583214019.db2.gz VFPZHAGPMKLQPO-LURQLKTLSA-N 1 0 180.251 0.202 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)C1CC2(CC2)C1 852830462 583214025 /nfs/dbraw/zinc/21/40/25/583214025.db2.gz ICUSDODHXJRNNF-ZETCQYMHSA-N 1 0 182.267 0.640 20 0 ACADRO CCC/C=C\C(=O)N[C@@H](C)C[NH3+] 852879518 583214049 /nfs/dbraw/zinc/21/40/49/583214049.db2.gz WMDRALASGAARHT-SLGIHZDVSA-N 1 0 170.256 0.806 20 0 ACADRO C[C@@]1(NC(=O)C=C2CCC2)CC[NH2+]C1 852928825 583214280 /nfs/dbraw/zinc/21/42/80/583214280.db2.gz UEHVGOSZPOWMJK-LLVKDONJSA-N 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583451007 /nfs/dbraw/zinc/45/10/07/583451007.db2.gz AQWFPPPSCHOBNN-UHFFFAOYSA-N 1 0 199.298 0.814 20 0 ACADRO CCNC(=[NH2+])NCC1(O)CCC1 129527695 583451222 /nfs/dbraw/zinc/45/12/22/583451222.db2.gz WSMZTIUVNKGPFH-UHFFFAOYSA-N 1 0 171.244 0.035 20 0 ACADRO CSCCOC1C[NH2+]C1 129543067 583451416 /nfs/dbraw/zinc/45/14/16/583451416.db2.gz VGERUHNCEWHGJJ-UHFFFAOYSA-N 1 0 147.243 0.338 20 0 ACADRO CC(C)NC(=[NH2+])NCC1(O)CCC1 129527015 583451613 /nfs/dbraw/zinc/45/16/13/583451613.db2.gz YEFAUUDWDNRIHP-UHFFFAOYSA-N 1 0 185.271 0.424 20 0 ACADRO CC/C=C(\C)C(=O)N(C)CC[NH3+] 212260195 583453126 /nfs/dbraw/zinc/45/31/26/583453126.db2.gz MKTUORLCBQOFAX-VMPITWQZSA-N 1 0 170.256 0.760 20 0 ACADRO CC(C)CNC(=O)C[C@H]([NH3+])C1CC1 129735737 583453472 /nfs/dbraw/zinc/45/34/72/583453472.db2.gz VPFJWFPMPUBDRT-VIFPVBQESA-N 1 0 184.283 0.886 20 0 ACADRO CN(C)C(=O)C[C@@H]([NH3+])C1CC1 129749103 583453509 /nfs/dbraw/zinc/45/35/09/583453509.db2.gz SCFDAXXGXFWQBO-SSDOTTSWSA-N 1 0 156.229 0.202 20 0 ACADRO 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176.285 0.201 20 0 ACADRO CN(C)C(=O)NC[C@@H]1CC[N@H+](C)C1 122621624 343780461 /nfs/dbraw/zinc/78/04/61/343780461.db2.gz YSFXPABOTKOXDW-QMMMGPOBSA-N 1 0 185.271 0.209 20 0 ACADRO COCC[N@@H+](CC=C(C)C)CCO 122641209 343780463 /nfs/dbraw/zinc/78/04/63/343780463.db2.gz NOXRNOLRXRVBBZ-UHFFFAOYSA-N 1 0 187.283 0.893 20 0 ACADRO Cc1n[nH]cc1C[NH2+]C[C@@H](O)C(C)C 123902719 343785302 /nfs/dbraw/zinc/78/53/02/343785302.db2.gz XLXZNVJEBZVAQI-SNVBAGLBSA-N 1 0 197.282 0.825 20 0 ACADRO CC(C)[C@H](O)C[NH2+]Cc1ccn(C)n1 123929913 343785334 /nfs/dbraw/zinc/78/53/34/343785334.db2.gz FXQPWLYVICUGFH-SNVBAGLBSA-N 1 0 197.282 0.527 20 0 ACADRO c1ncc(COC2C[NH2+]C2)s1 117049477 343772465 /nfs/dbraw/zinc/77/24/65/343772465.db2.gz GGTGJLISODKPEK-UHFFFAOYSA-N 1 0 170.237 0.632 20 0 ACADRO CC[C@@H]1CC[C@H](C)[N@@H+]1CC(N)=O 124627845 343787756 /nfs/dbraw/zinc/78/77/56/343787756.db2.gz FMIRVHRYVLEXAX-JGVFFNPUSA-N 1 0 170.256 0.735 20 0 ACADRO Cc1noc(C(C)(C)C[NH3+])n1 124974656 343788452 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ACADRO CC(C)CN(C(=O)C[NH3+])C(C)C 37810141 166456468 /nfs/dbraw/zinc/45/64/68/166456468.db2.gz ATOTUXDIPIUABB-UHFFFAOYSA-N 1 0 172.272 0.838 20 0 ACADRO CC(C)C[N@H+](C)[C@H]1COC[C@H]1O 306449408 166460487 /nfs/dbraw/zinc/46/04/87/166460487.db2.gz MDCMPZJXLAKBAP-DTWKUNHWSA-N 1 0 173.256 0.334 20 0 ACADRO CC(C)CNC(=[NH2+])NC[C@@H]1CCOC1 52043141 166465545 /nfs/dbraw/zinc/46/55/45/166465545.db2.gz TUSUVCIHBUMGJH-VIFPVBQESA-N 1 0 199.298 0.793 20 0 ACADRO CC(C)CNC(=O)C[C@@H]1CCC[NH2+]1 42165321 166466204 /nfs/dbraw/zinc/46/62/04/166466204.db2.gz BIPWZJDXYPSDIS-VIFPVBQESA-N 1 0 184.283 0.901 20 0 ACADRO CC(C)CNC(=O)C1([NH3+])CC1 83339644 166466223 /nfs/dbraw/zinc/46/62/23/166466223.db2.gz MZDXEVAQGUHGAW-UHFFFAOYSA-N 1 0 156.229 0.250 20 0 ACADRO CC(C)CNC(=[NH2+])NC[C@H]1CCOC1 52043142 166467104 /nfs/dbraw/zinc/46/71/04/166467104.db2.gz TUSUVCIHBUMGJH-SECBINFHSA-N 1 0 199.298 0.793 20 0 ACADRO CC(C)CNC(=[NH2+])NC[C@@H]1CCCO1 52041420 166467469 /nfs/dbraw/zinc/46/74/69/166467469.db2.gz 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CCN(C)C(=O)N1CC[NH2+][C@@H](C)[C@@H]1C 307557165 167132882 /nfs/dbraw/zinc/13/28/82/167132882.db2.gz ZZYSYIAKCPZFHM-IUCAKERBSA-N 1 0 199.298 0.740 20 0 ACADRO CCN(C)C(=O)NCC1([NH3+])CCC1 233430566 167133269 /nfs/dbraw/zinc/13/32/69/167133269.db2.gz WCJZHXLLGZPRRL-UHFFFAOYSA-N 1 0 185.271 0.529 20 0 ACADRO CCN(C)C(=O)NCC1=CC[NH2+]CC1 129410507 167133278 /nfs/dbraw/zinc/13/32/78/167133278.db2.gz IJWLVEDKHSWBIR-UHFFFAOYSA-N 1 0 197.282 0.567 20 0 ACADRO CCN(C)C(=O)N1CC[NH2+]C(C)(C)C1 307270102 167133284 /nfs/dbraw/zinc/13/32/84/167133284.db2.gz HNQIIAFTVTVADE-UHFFFAOYSA-N 1 0 199.298 0.742 20 0 ACADRO CCN(C)C(=O)N1CCCC[C@H]1C[NH3+] 82638538 167133348 /nfs/dbraw/zinc/13/33/48/167133348.db2.gz KJYUCWQCIKTELY-VIFPVBQESA-N 1 0 199.298 0.871 20 0 ACADRO CCN(C)C(=O)N1CCC[N@H+](C)CC1 126928024 167133430 /nfs/dbraw/zinc/13/34/30/167133430.db2.gz OUYOCQLGPJSESW-UHFFFAOYSA-N 1 0 199.298 0.696 20 0 ACADRO CCN(C)C(=O)C[NH2+]C1CCCC1 37223189 167133557 /nfs/dbraw/zinc/13/35/57/167133557.db2.gz NIHCXAFMCGJISB-UHFFFAOYSA-N 1 0 184.283 0.997 20 0 ACADRO CCN(C)C(=O)N1CC[NH2+][C@H](C)[C@@H]1C 307557163 167133602 /nfs/dbraw/zinc/13/36/02/167133602.db2.gz ZZYSYIAKCPZFHM-BDAKNGLRSA-N 1 0 199.298 0.740 20 0 ACADRO CCN(C)C(=O)NC[C@@H]1CC[N@H+](C)C1 127030238 167133677 /nfs/dbraw/zinc/13/36/77/167133677.db2.gz GAXPAZFPKNKLCV-VIFPVBQESA-N 1 0 199.298 0.599 20 0 ACADRO CCN(C)C(=O)N1CC[C@](C)(C[NH3+])C1 335570609 167133689 /nfs/dbraw/zinc/13/36/89/167133689.db2.gz SVEXDSUGWZLAGI-SNVBAGLBSA-N 1 0 199.298 0.729 20 0 ACADRO CCN(C)C(=O)N(C)C1(C[NH3+])CCC1 335145900 167133881 /nfs/dbraw/zinc/13/38/81/167133881.db2.gz IIHAOYWIYJJWIW-UHFFFAOYSA-N 1 0 199.298 0.871 20 0 ACADRO CCN(C)C(=O)C[NH2+]C(C)C 37223172 167133890 /nfs/dbraw/zinc/13/38/90/167133890.db2.gz WQDTZHLFXUVSAT-UHFFFAOYSA-N 1 0 158.245 0.463 20 0 ACADRO CCN(C)C(=O)N1CC[C@@H](C[NH3+])C1 82635772 167133902 /nfs/dbraw/zinc/13/39/02/167133902.db2.gz FCLCAFQBCPDMIA-QMMMGPOBSA-N 1 0 185.271 0.339 20 0 ACADRO CCN(C)C(=O)C[NH2+]C(C)(C)C 37208344 167133943 /nfs/dbraw/zinc/13/39/43/167133943.db2.gz LBUAZEKWAHGPLU-UHFFFAOYSA-N 1 0 172.272 0.853 20 0 ACADRO CCN(C)C(=O)N1C[C@H](C[NH3+])C[C@@H]1C 126831828 167133977 /nfs/dbraw/zinc/13/39/77/167133977.db2.gz RLEVYJMYWIXIHW-IUCAKERBSA-N 1 0 199.298 0.727 20 0 ACADRO CCN(C)C(=O)C[C@H]1CCC[NH2+]1 42165969 167134045 /nfs/dbraw/zinc/13/40/45/167134045.db2.gz HIFMNAVYWPOBPD-MRVPVSSYSA-N 1 0 170.256 0.607 20 0 ACADRO CCN(C)C(=O)C[NH2+]C1CC1 37223171 167134106 /nfs/dbraw/zinc/13/41/06/167134106.db2.gz FNWSNVNWWTWDJP-UHFFFAOYSA-N 1 0 156.229 0.217 20 0 ACADRO CCN(C)C(=O)N1CC([NH+](C)C)C1 308170361 167134122 /nfs/dbraw/zinc/13/41/22/167134122.db2.gz BCRFEGBFKNNKRU-UHFFFAOYSA-N 1 0 185.271 0.304 20 0 ACADRO CCN(C)C(=O)N(C)[C@H](C)C[NH3+] 82633993 167134168 /nfs/dbraw/zinc/13/41/68/167134168.db2.gz KOUDMNIHGVFCKZ-SSDOTTSWSA-N 1 0 173.260 0.337 20 0 ACADRO CCN(C)C(=O)NC(C)(C)C[NH3+] 82633984 167134392 /nfs/dbraw/zinc/13/43/92/167134392.db2.gz LSGYTVPVEPKNEG-UHFFFAOYSA-N 1 0 173.260 0.385 20 0 ACADRO CCN(C)C(=O)NC[C@H]1CC[N@H+](C)C1 127030500 167134546 /nfs/dbraw/zinc/13/45/46/167134546.db2.gz GAXPAZFPKNKLCV-SECBINFHSA-N 1 0 199.298 0.599 20 0 ACADRO CCN(C)C(=O)N1CCC[C@H](C[NH3+])C1 82638523 167134596 /nfs/dbraw/zinc/13/45/96/167134596.db2.gz YGVLSRKRWRAXGH-SECBINFHSA-N 1 0 199.298 0.729 20 0 ACADRO CCN(C)C(=O)N1CC[C@H](C[NH3+])C1 82635771 167134719 /nfs/dbraw/zinc/13/47/19/167134719.db2.gz FCLCAFQBCPDMIA-MRVPVSSYSA-N 1 0 185.271 0.339 20 0 ACADRO CCN(C)C(=O)N(C)C1CC([NH3+])C1 335476462 167134854 /nfs/dbraw/zinc/13/48/54/167134854.db2.gz DBVBJZHJODGKOH-UHFFFAOYSA-N 1 0 185.271 0.480 20 0 ACADRO CCN(C)C(=O)N1CCC[C@@H]1C[NH3+] 82635757 167134873 /nfs/dbraw/zinc/13/48/73/167134873.db2.gz JZVNXYKONSDDOC-MRVPVSSYSA-N 1 0 185.271 0.481 20 0 ACADRO CCN(C)C(=O)NC[C@H]1CCC[N@@H+]1C 227554136 167134915 /nfs/dbraw/zinc/13/49/15/167134915.db2.gz XYFNCBTZQAYVDT-SECBINFHSA-N 1 0 199.298 0.742 20 0 ACADRO CCN(C)C(=O)N1C[C@@H](C[NH3+])C[C@H]1C 126832595 167135088 /nfs/dbraw/zinc/13/50/88/167135088.db2.gz RLEVYJMYWIXIHW-RKDXNWHRSA-N 1 0 199.298 0.727 20 0 ACADRO CCN(C)C(=O)N1CC[NH2+][C@H](C)[C@H]1C 307557166 167135261 /nfs/dbraw/zinc/13/52/61/167135261.db2.gz ZZYSYIAKCPZFHM-RKDXNWHRSA-N 1 0 199.298 0.740 20 0 ACADRO CCN(C)C(=O)N1CC[C@@](C)(C[NH3+])C1 335570608 167135378 /nfs/dbraw/zinc/13/53/78/167135378.db2.gz SVEXDSUGWZLAGI-JTQLQIEISA-N 1 0 199.298 0.729 20 0 ACADRO CCN(C)C(=O)N(C)[C@@H](C)C[NH3+] 82633991 167135384 /nfs/dbraw/zinc/13/53/84/167135384.db2.gz KOUDMNIHGVFCKZ-ZETCQYMHSA-N 1 0 173.260 0.337 20 0 ACADRO CCN(C)C(=O)NC1CC[NH+](C)CC1 121951289 167135390 /nfs/dbraw/zinc/13/53/90/167135390.db2.gz OYIGVKRWYIRMCE-UHFFFAOYSA-N 1 0 199.298 0.742 20 0 ACADRO CCN(C)C(=O)N1CC[NH2+][C@@H](C)[C@H]1C 307557164 167135427 /nfs/dbraw/zinc/13/54/27/167135427.db2.gz ZZYSYIAKCPZFHM-DTWKUNHWSA-N 1 0 199.298 0.740 20 0 ACADRO CCN(C)C(=O)C[C@@H]1CCC[NH2+]1 42165968 167135474 /nfs/dbraw/zinc/13/54/74/167135474.db2.gz HIFMNAVYWPOBPD-QMMMGPOBSA-N 1 0 170.256 0.607 20 0 ACADRO CCN(C)C(=O)N1C[C@@H](C[NH3+])C[C@@H]1C 126832088 167135508 /nfs/dbraw/zinc/13/55/08/167135508.db2.gz RLEVYJMYWIXIHW-DTWKUNHWSA-N 1 0 199.298 0.727 20 0 ACADRO CCN(C)C(=O)N1CCC[C@@H](C[NH3+])C1 82638524 167135531 /nfs/dbraw/zinc/13/55/31/167135531.db2.gz YGVLSRKRWRAXGH-VIFPVBQESA-N 1 0 199.298 0.729 20 0 ACADRO CCN(C)C(=O)N1CC[C@@H]2C[NH2+]C[C@@H]21 306664651 167135565 /nfs/dbraw/zinc/13/55/65/167135565.db2.gz SGVSFQOFRVBEKI-BDAKNGLRSA-N 1 0 197.282 0.352 20 0 ACADRO CCN(C)C(=O)N1CCC(C[NH3+])CC1 82638522 167135572 /nfs/dbraw/zinc/13/55/72/167135572.db2.gz JMYKOFNUCUBWDH-UHFFFAOYSA-N 1 0 199.298 0.729 20 0 ACADRO CCN(C)C(=O)N1CCCC[C@@H]1C[NH3+] 82638537 167135574 /nfs/dbraw/zinc/13/55/74/167135574.db2.gz KJYUCWQCIKTELY-SECBINFHSA-N 1 0 199.298 0.871 20 0 ACADRO CCN(C)C(=O)N1C[C@H](C[NH3+])C[C@H]1C 126832341 167135596 /nfs/dbraw/zinc/13/55/96/167135596.db2.gz RLEVYJMYWIXIHW-BDAKNGLRSA-N 1 0 199.298 0.727 20 0 ACADRO CCN(C)C(=O)N[C@H]1CCC[C@@H]([NH3+])C1 307182519 167136022 /nfs/dbraw/zinc/13/60/22/167136022.db2.gz VKLYHVVBNNCFOL-BDAKNGLRSA-N 1 0 199.298 0.918 20 0 ACADRO CCN(C)C(=O)[C@@H]1CC[NH2+]C1 62112697 167136073 /nfs/dbraw/zinc/13/60/73/167136073.db2.gz BPZZMOVVGWLNQS-SSDOTTSWSA-N 1 0 156.229 0.074 20 0 ACADRO CCN(C)C(=O)[C@H]1CCC[C@@H]([NH3+])C1 55086941 167136213 /nfs/dbraw/zinc/13/62/13/167136213.db2.gz NGAGUTQWHRWZLJ-DTWKUNHWSA-N 1 0 184.283 0.982 20 0 ACADRO CCN(C)C(=O)N[C@H]1CCC[C@H]([NH3+])C1 307182521 167136220 /nfs/dbraw/zinc/13/62/20/167136220.db2.gz VKLYHVVBNNCFOL-IUCAKERBSA-N 1 0 199.298 0.918 20 0 ACADRO CCN(C)C(=O)[C@@H]1CCC[C@H]([NH3+])C1 55086936 167136223 /nfs/dbraw/zinc/13/62/23/167136223.db2.gz NGAGUTQWHRWZLJ-BDAKNGLRSA-N 1 0 184.283 0.982 20 0 ACADRO CCN(C)C(=O)[C@@H](C)C[NH3+] 44800309 167136245 /nfs/dbraw/zinc/13/62/45/167136245.db2.gz NBIOUHWLUWKUIO-LURJTMIESA-N 1 0 144.218 0.060 20 0 ACADRO CCN(C)C(=O)[C@@H]([NH3+])C1CCC1 335613051 167136280 /nfs/dbraw/zinc/13/62/80/167136280.db2.gz RTJUGRUFKIPIBQ-QMMMGPOBSA-N 1 0 170.256 0.592 20 0 ACADRO CCN(C)C(=O)[C@@H]1C[C@@]12CC[NH2+]C2 306402986 167136371 /nfs/dbraw/zinc/13/63/71/167136371.db2.gz SJGDHCKWISKELL-WCBMZHEXSA-N 1 0 182.267 0.464 20 0 ACADRO CCN(C)C(=O)[C@H]1C[C@]12CC[NH2+]C2 306402985 167136437 /nfs/dbraw/zinc/13/64/37/167136437.db2.gz SJGDHCKWISKELL-SCZZXKLOSA-N 1 0 182.267 0.464 20 0 ACADRO CCN(C)C(=O)N[C@H]1CC[N@H+](C)C1 122066549 167136696 /nfs/dbraw/zinc/13/66/96/167136696.db2.gz MHKMKCXVYYAHDZ-QMMMGPOBSA-N 1 0 185.271 0.352 20 0 ACADRO CCN(C)C(=O)N[C@H]1C[C@H]([NH3+])C1 334979151 167136836 /nfs/dbraw/zinc/13/68/36/167136836.db2.gz DJNWNXAQJFFPPB-LJGSYFOKSA-N 1 0 171.244 0.137 20 0 ACADRO CCN(C)C(=O)[C@H]1C[C@@]12CC[NH2+]C2 306402984 167136984 /nfs/dbraw/zinc/13/69/84/167136984.db2.gz SJGDHCKWISKELL-PSASIEDQSA-N 1 0 182.267 0.464 20 0 ACADRO CCN(C)C(=O)[C@H]1CCCC[C@H]1[NH3+] 55086934 167137157 /nfs/dbraw/zinc/13/71/57/167137157.db2.gz RIWKBDUGNSINQK-DTWKUNHWSA-N 1 0 184.283 0.982 20 0 ACADRO CCN(C)C(=O)[C@@H]1CCCC[NH2+]1 37078929 167137193 /nfs/dbraw/zinc/13/71/93/167137193.db2.gz QRJSSJYSZWDNIX-QMMMGPOBSA-N 1 0 170.256 0.607 20 0 ACADRO CCN(C)C(=O)[C@H](C)C[NH3+] 44800311 167137310 /nfs/dbraw/zinc/13/73/10/167137310.db2.gz NBIOUHWLUWKUIO-ZCFIWIBFSA-N 1 0 144.218 0.060 20 0 ACADRO CCN(C)C(=O)[C@@H]1C[C@]12CC[NH2+]C2 306402988 167137383 /nfs/dbraw/zinc/13/73/83/167137383.db2.gz SJGDHCKWISKELL-WPRPVWTQSA-N 1 0 182.267 0.464 20 0 ACADRO CCN(C)C(=O)N[C@@H]1CCC[C@H]([NH3+])C1 307182520 167137520 /nfs/dbraw/zinc/13/75/20/167137520.db2.gz VKLYHVVBNNCFOL-DTWKUNHWSA-N 1 0 199.298 0.918 20 0 ACADRO CCN(C)C(=O)[C@@H]([NH3+])CC(C)C 37078915 167137540 /nfs/dbraw/zinc/13/75/40/167137540.db2.gz SKFQNZJMMSTIOO-QMMMGPOBSA-N 1 0 172.272 0.838 20 0 ACADRO CCN(C)C(=O)[C@@H]([NH3+])C(C)(C)C 40459412 167137707 /nfs/dbraw/zinc/13/77/07/167137707.db2.gz KWVGQOFWUWQQCV-SSDOTTSWSA-N 1 0 172.272 0.838 20 0 ACADRO CCN(C)C(=O)[C@@H]1CCCC[C@@H]1[NH3+] 55086928 167137806 /nfs/dbraw/zinc/13/78/06/167137806.db2.gz RIWKBDUGNSINQK-BDAKNGLRSA-N 1 0 184.283 0.982 20 0 ACADRO CCN(C)C(=O)[C@@]12CCC[C@@H]1C[NH2+]C2 307051442 167137981 /nfs/dbraw/zinc/13/79/81/167137981.db2.gz IRURGSWMOYFVHJ-MWLCHTKSSA-N 1 0 196.294 0.854 20 0 ACADRO CCN(C)C(=O)[C@@H]1CCC[C@@H]([NH3+])C1 55086939 167138265 /nfs/dbraw/zinc/13/82/65/167138265.db2.gz NGAGUTQWHRWZLJ-RKDXNWHRSA-N 1 0 184.283 0.982 20 0 ACADRO CCN(C)C(=O)[C@H]1CC[NH2+]C1 62112698 167138324 /nfs/dbraw/zinc/13/83/24/167138324.db2.gz BPZZMOVVGWLNQS-ZETCQYMHSA-N 1 0 156.229 0.074 20 0 ACADRO CCN(C)C(=O)N[C@@H]1CCC[C@@H]([NH3+])C1 307182523 167138328 /nfs/dbraw/zinc/13/83/28/167138328.db2.gz VKLYHVVBNNCFOL-RKDXNWHRSA-N 1 0 199.298 0.918 20 0 ACADRO CCN(C)C(=O)N[C@@H]1CC[N@H+](C)C1 122066346 167138355 /nfs/dbraw/zinc/13/83/55/167138355.db2.gz MHKMKCXVYYAHDZ-MRVPVSSYSA-N 1 0 185.271 0.352 20 0 ACADRO CCN(C)C(=O)[C@H]1C[C@@H]([NH3+])C1 335439889 167138377 /nfs/dbraw/zinc/13/83/77/167138377.db2.gz CWRZKZMTTVYJLN-KNVOCYPGSA-N 1 0 156.229 0.202 20 0 ACADRO CC[N@H+](C)CC[C@H](C)O 44127836 167138863 /nfs/dbraw/zinc/13/88/63/167138863.db2.gz VWDUHJRFENZTPN-ZETCQYMHSA-N 1 0 131.219 0.709 20 0 ACADRO CC[N@H+](C)CC(C)(C)CO 51292750 167139114 /nfs/dbraw/zinc/13/91/14/167139114.db2.gz ZFQQEXBJGRIAEU-UHFFFAOYSA-N 1 0 145.246 0.957 20 0 ACADRO CC[N@H+](C)C1(CO)CCOCC1 306926119 167139230 /nfs/dbraw/zinc/13/92/30/167139230.db2.gz OYSGTOUSEDLOHT-UHFFFAOYSA-N 1 0 173.256 0.480 20 0 ACADRO CC[N@H+](C)C1CCN(OC)CC1 334513726 167139385 /nfs/dbraw/zinc/13/93/85/167139385.db2.gz MTOCUXIVQXZLMZ-UHFFFAOYSA-N 1 0 172.272 0.964 20 0 ACADRO CCN(C)C(=O)n1cc[n+](C)c1 37079160 167140995 /nfs/dbraw/zinc/14/09/95/167140995.db2.gz CKIVSTRMEMEFOK-UHFFFAOYSA-N 1 0 168.220 0.232 20 0 ACADRO CC[N@H+](C)C1(C(N)=O)CCCC1 307561701 167141374 /nfs/dbraw/zinc/14/13/74/167141374.db2.gz YVGAXWSLJYIDRD-UHFFFAOYSA-N 1 0 170.256 0.736 20 0 ACADRO CC[N@H+](C)C1(CO)CCC1 307298366 167141438 /nfs/dbraw/zinc/14/14/38/167141438.db2.gz QUSXBCAKVJALEQ-UHFFFAOYSA-N 1 0 143.230 0.853 20 0 ACADRO CC[N@H+](C)CC[C@@H](C)O 44127834 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BYMNCTRFAIUVQT-QMMMGPOBSA-N 1 0 189.255 0.252 20 0 ACADRO COC(=O)CC[N@@H+]1CCC[C@@H](O)C1 42207570 168087046 /nfs/dbraw/zinc/08/70/46/168087046.db2.gz TXMBPVOFTAAHOX-MRVPVSSYSA-N 1 0 187.239 0.006 20 0 ACADRO COC(=O)CC[N@H+](C)CC(C)(C)O 50067756 168087507 /nfs/dbraw/zinc/08/75/07/168087507.db2.gz KHMWKJIQYRAHBS-UHFFFAOYSA-N 1 0 189.255 0.252 20 0 ACADRO COC(=O)CC[N@@H+]1CCC[C@H](O)C1 42207567 168087537 /nfs/dbraw/zinc/08/75/37/168087537.db2.gz TXMBPVOFTAAHOX-QMMMGPOBSA-N 1 0 187.239 0.006 20 0 ACADRO COC(=O)CC[N@@H+]1CCC[C@@H]1CO 42433066 168088336 /nfs/dbraw/zinc/08/83/36/168088336.db2.gz YXASICFQNIHUPQ-MRVPVSSYSA-N 1 0 187.239 0.006 20 0 ACADRO COC(=O)CC[C@@H](C)CC[NH3+] 68576172 168088951 /nfs/dbraw/zinc/08/89/51/168088951.db2.gz SMEWWRULPUSAQK-SSDOTTSWSA-N 1 0 159.229 0.925 20 0 ACADRO COC(=O)C[N@H+](C)[C@@H](C)C1CC1 35207651 168089140 /nfs/dbraw/zinc/08/91/40/168089140.db2.gz DSHBGJRXWYJDLL-ZETCQYMHSA-N 1 0 171.240 0.890 20 0 ACADRO COC(=O)C[N@H+](C)[C@H](C)C1CC1 35207652 168089423 /nfs/dbraw/zinc/08/94/23/168089423.db2.gz DSHBGJRXWYJDLL-SSDOTTSWSA-N 1 0 171.240 0.890 20 0 ACADRO COC(=O)CC[C@H](C)CC[NH3+] 68576168 168089485 /nfs/dbraw/zinc/08/94/85/168089485.db2.gz SMEWWRULPUSAQK-ZETCQYMHSA-N 1 0 159.229 0.925 20 0 ACADRO COC(=O)C[N@@H+]1CC[C@@H](C)[C@@H]1C 306293197 168090653 /nfs/dbraw/zinc/09/06/53/168090653.db2.gz UHVXBRBENRQQKM-SFYZADRCSA-N 1 0 171.240 0.890 20 0 ACADRO COC(=O)C[N@H+]1C[C@H]2CCC[C@H]2C1 132026187 168090820 /nfs/dbraw/zinc/09/08/20/168090820.db2.gz MYXPSTRABXTOIH-DTORHVGOSA-N 1 0 183.251 0.891 20 0 ACADRO COC(=O)C[N@@H+]1C[C@H]2[C@@H](C1)C2(C)C 306763770 168090851 /nfs/dbraw/zinc/09/08/51/168090851.db2.gz UVZJUUKGYVIMHO-OCAPTIKFSA-N 1 0 183.251 0.747 20 0 ACADRO COC(=O)C[N@@H+]1C[C@H](C)C[C@@H]1C 125824568 168091127 /nfs/dbraw/zinc/09/11/27/168091127.db2.gz QKWRMDLKAQUWEH-SFYZADRCSA-N 1 0 171.240 0.890 20 0 ACADRO COC(=O)C[N@@H+]1C[C@@H](C)C[C@@H]1C 125824738 168091154 /nfs/dbraw/zinc/09/11/54/168091154.db2.gz QKWRMDLKAQUWEH-YUMQZZPRSA-N 1 0 171.240 0.890 20 0 ACADRO COC(=O)C[N@@H+]1CC[C@@H](C)[C@H]1C 306293195 168091307 /nfs/dbraw/zinc/09/13/07/168091307.db2.gz UHVXBRBENRQQKM-HTQZYQBOSA-N 1 0 171.240 0.890 20 0 ACADRO COC(=O)C[N@@H+]1CC[C@H](C)[C@H]1C 306293196 168091348 /nfs/dbraw/zinc/09/13/48/168091348.db2.gz UHVXBRBENRQQKM-JGVFFNPUSA-N 1 0 171.240 0.890 20 0 ACADRO COC(=O)C[N@@H+]1CC[C@H](C)C1 40718650 168091473 /nfs/dbraw/zinc/09/14/73/168091473.db2.gz AGZBUPGZLIBHCM-ZETCQYMHSA-N 1 0 157.213 0.501 20 0 ACADRO COC(=O)C[N@@H+]1CC[C@@H](C)C1 40718648 168091755 /nfs/dbraw/zinc/09/17/55/168091755.db2.gz AGZBUPGZLIBHCM-SSDOTTSWSA-N 1 0 157.213 0.501 20 0 ACADRO COC(=O)C[N@@H+]1C[C@@H](C)C[C@H]1C 125825187 168091852 /nfs/dbraw/zinc/09/18/52/168091852.db2.gz QKWRMDLKAQUWEH-JGVFFNPUSA-N 1 0 171.240 0.890 20 0 ACADRO COC(=O)C[N@@H+]1CCC[C@@H]1C 37911337 168092025 /nfs/dbraw/zinc/09/20/25/168092025.db2.gz JZEFEFXENMQQCN-ZETCQYMHSA-N 1 0 157.213 0.644 20 0 ACADRO COC(=O)C[N@@H+]1C[C@H](C)C[C@H]1C 125824971 168092066 /nfs/dbraw/zinc/09/20/66/168092066.db2.gz QKWRMDLKAQUWEH-HTQZYQBOSA-N 1 0 171.240 0.890 20 0 ACADRO COC(=O)C[N@@H+]1CC[C@H](C)[C@@H]1C 306293199 168092143 /nfs/dbraw/zinc/09/21/43/168092143.db2.gz UHVXBRBENRQQKM-YUMQZZPRSA-N 1 0 171.240 0.890 20 0 ACADRO COC(=O)C[N@@H+]1CCC[C@H]1C 37911336 168092296 /nfs/dbraw/zinc/09/22/96/168092296.db2.gz JZEFEFXENMQQCN-SSDOTTSWSA-N 1 0 157.213 0.644 20 0 ACADRO COC(=O)C[NH+]1C[C@H]2CCC[C@@H]2C1 132026417 168092332 /nfs/dbraw/zinc/09/23/32/168092332.db2.gz MYXPSTRABXTOIH-RKDXNWHRSA-N 1 0 183.251 0.891 20 0 ACADRO COC(=O)C[NH+]1C[C@@H]2CCC[C@H]2C1 132026645 168092387 /nfs/dbraw/zinc/09/23/87/168092387.db2.gz MYXPSTRABXTOIH-IUCAKERBSA-N 1 0 183.251 0.891 20 0 ACADRO COC(=O)C[C@@H](C)C[NH3+] 75524066 168094576 /nfs/dbraw/zinc/09/45/76/168094576.db2.gz XMTSNVMIKXQAPW-RXMQYKEDSA-N 1 0 131.175 0.144 20 0 ACADRO COC(=O)C[C@@H]1CC[C@H](C)[NH2+]1 95883790 168094721 /nfs/dbraw/zinc/09/47/21/168094721.db2.gz AHVXTAPYXOYZKZ-BQBZGAKWSA-N 1 0 157.213 0.690 20 0 in-vitro ACADRO COC(=O)C[C@@H]1CC[C@@H](C)[NH2+]1 95883789 168094723 /nfs/dbraw/zinc/09/47/23/168094723.db2.gz AHVXTAPYXOYZKZ-RQJHMYQMSA-N 1 0 157.213 0.690 20 0 in-vitro ACADRO COC(=O)C[C@@](C)([NH3+])c1ccccn1 86851370 168094785 /nfs/dbraw/zinc/09/47/85/168094785.db2.gz UAIGEKBUXLVDJD-SNVBAGLBSA-N 1 0 194.234 0.819 20 0 in-vitro ACADRO COC(=O)C[C@H](C)C[NH3+] 75524062 168095272 /nfs/dbraw/zinc/09/52/72/168095272.db2.gz XMTSNVMIKXQAPW-YFKPBYRVSA-N 1 0 131.175 0.144 20 0 ACADRO COC(=O)C[C@](C)([NH3+])c1ccccn1 86851372 168096055 /nfs/dbraw/zinc/09/60/55/168096055.db2.gz UAIGEKBUXLVDJD-JTQLQIEISA-N 1 0 194.234 0.819 20 0 in-vitro ACADRO COC(=O)C[C@H]1CC[C@@H](C)[NH2+]1 95883787 168096164 /nfs/dbraw/zinc/09/61/64/168096164.db2.gz AHVXTAPYXOYZKZ-RNFRBKRXSA-N 1 0 157.213 0.690 20 0 in-vitro ACADRO COC(=O)C[C@H]1CC[C@H](C)[NH2+]1 95883788 168097014 /nfs/dbraw/zinc/09/70/14/168097014.db2.gz AHVXTAPYXOYZKZ-NKWVEPMBSA-N 1 0 157.213 0.690 20 0 in-vitro ACADRO COC(=O)N(C)[C@@H](C)C[NH3+] 70626576 168097683 /nfs/dbraw/zinc/09/76/83/168097683.db2.gz ANKHFINIAFCFLR-YFKPBYRVSA-N 1 0 146.190 0.032 20 0 ACADRO COC(=O)N(C)[C@H]1CC[NH2+]C1 37469954 168097966 /nfs/dbraw/zinc/09/79/66/168097966.db2.gz QWNHKNPZFICSGD-LURJTMIESA-N 1 0 158.201 0.047 20 0 ACADRO COC(=O)N(C)[C@@H]1CC[NH2+]C1 37469953 168098998 /nfs/dbraw/zinc/09/89/98/168098998.db2.gz QWNHKNPZFICSGD-ZCFIWIBFSA-N 1 0 158.201 0.047 20 0 ACADRO COC(=O)N(C)[C@H](C)C[NH3+] 70626577 168099072 /nfs/dbraw/zinc/09/90/72/168099072.db2.gz ANKHFINIAFCFLR-RXMQYKEDSA-N 1 0 146.190 0.032 20 0 ACADRO COC(=O)N(C)C1CC[NH2+]CC1 36283687 168099122 /nfs/dbraw/zinc/09/91/22/168099122.db2.gz CKGJXKNQRLTMNP-UHFFFAOYSA-N 1 0 172.228 0.437 20 0 ACADRO COC(=O)N1C[C@@H](C)[NH2+][C@H](C)C1 69628940 168099884 /nfs/dbraw/zinc/09/98/84/168099884.db2.gz ZPGKYSAUSIBVMJ-RNFRBKRXSA-N 1 0 172.228 0.435 20 0 ACADRO COC(=O)N1CCC[C@@H](C[NH3+])C1 44528793 168099962 /nfs/dbraw/zinc/09/99/62/168099962.db2.gz 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/nfs/dbraw/zinc/23/27/12/168232712.db2.gz UUIYMBGDSVRBPU-UHFFFAOYSA-N 1 0 152.197 0.857 20 0 ACADRO COc1cc(C)ccc1NC(=O)C[NH3+] 37769371 168232935 /nfs/dbraw/zinc/23/29/35/168232935.db2.gz QRGGEZAPONHHPR-UHFFFAOYSA-N 1 0 194.234 0.901 20 0 ACADRO COc1cc(C[NH2+]CCO)ccc1F 83343154 168233784 /nfs/dbraw/zinc/23/37/84/168233784.db2.gz QGJUPZJXOPZZMQ-UHFFFAOYSA-N 1 0 199.225 0.916 20 0 ACADRO COc1cc(C[NH3+])cc(C)n1 95766978 168233794 /nfs/dbraw/zinc/23/37/94/168233794.db2.gz YFXOZFTVBCEHJP-UHFFFAOYSA-N 1 0 152.197 0.857 20 0 in-vitro ACADRO COc1cc(C[NH3+])cc(OC)n1 83270669 168233919 /nfs/dbraw/zinc/23/39/19/168233919.db2.gz RSBBLXCLTNDPLC-UHFFFAOYSA-N 1 0 168.196 0.558 20 0 ACADRO COc1cc(C[NH3+])cc(F)n1 95766887 168234216 /nfs/dbraw/zinc/23/42/16/168234216.db2.gz WKDXUQQXKLGIMT-UHFFFAOYSA-N 1 0 156.160 0.688 20 0 ACADRO COc1cc(C[C@H]([NH3+])CO)ccc1O 20268078 168234276 /nfs/dbraw/zinc/23/42/76/168234276.db2.gz OYJJUQHXSRTEHH-QMMMGPOBSA-N 1 0 197.234 0.263 20 0 ACADRO Cc1ccncc1[C@@H]([NH3+])CC(N)=O 135497943 343964152 /nfs/dbraw/zinc/96/41/52/343964152.db2.gz UPONQTNOCKCEBU-QMMMGPOBSA-N 1 0 179.223 0.265 20 0 ACADRO COc1cc(F)cc([C@@H](N)C[NH3+])c1 72200228 168235324 /nfs/dbraw/zinc/23/53/24/168235324.db2.gz XBXPELKJVHFRSM-VIFPVBQESA-N 1 0 184.214 0.793 20 0 ACADRO COc1cc(F)cc([C@H](N)C[NH3+])c1 72200227 168235414 /nfs/dbraw/zinc/23/54/14/168235414.db2.gz XBXPELKJVHFRSM-SECBINFHSA-N 1 0 184.214 0.793 20 0 ACADRO COc1cc(NCC[NH+](C)C)ncn1 82482193 168237661 /nfs/dbraw/zinc/23/76/61/168237661.db2.gz JLOYAHVNBCPBRQ-UHFFFAOYSA-N 1 0 196.254 0.459 20 0 ACADRO COc1cc(OC)cc([C@@H]([NH3+])CO)c1 38124693 168238420 /nfs/dbraw/zinc/23/84/20/168238420.db2.gz XWXNGXAJTYOQRJ-JTQLQIEISA-N 1 0 197.234 0.696 20 0 ACADRO COc1cc([C@H](C)[NH3+])on1 75528558 168238694 /nfs/dbraw/zinc/23/86/94/168238694.db2.gz MRVSXTOBVINRPV-BYPYZUCNSA-N 1 0 142.158 0.703 20 0 ACADRO COc1cc([C@@H]([NH3+])CCO)ccc1O 12649970 168239082 /nfs/dbraw/zinc/23/90/82/168239082.db2.gz 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/nfs/dbraw/zinc/25/04/67/168250467.db2.gz FYNVTOSDGIPTGG-QMMMGPOBSA-N 1 0 197.234 0.263 20 0 ACADRO COc1ccc(C[NH2+]CCO)cc1F 35116506 168250579 /nfs/dbraw/zinc/25/05/79/168250579.db2.gz VVDJSGIPMHMQIS-UHFFFAOYSA-N 1 0 199.225 0.916 20 0 ACADRO COc1ccc(C[C@@H]([NH3+])CO)cc1O 20268080 168250614 /nfs/dbraw/zinc/25/06/14/168250614.db2.gz FYNVTOSDGIPTGG-MRVPVSSYSA-N 1 0 197.234 0.263 20 0 ACADRO COc1ccc(NC(=O)[C@H](C)[NH3+])cn1 19485669 168253966 /nfs/dbraw/zinc/25/39/66/168253966.db2.gz PMCBCUQITWRPQL-LURJTMIESA-N 1 0 195.222 0.376 20 0 ACADRO COc1ccc(NC(=O)CC[NH3+])cn1 22168651 168254297 /nfs/dbraw/zinc/25/42/97/168254297.db2.gz XWJFXLZIZYKXET-UHFFFAOYSA-N 1 0 195.222 0.378 20 0 ACADRO COc1ccc(N(C)C(=O)C[NH3+])cc1 20262028 168255064 /nfs/dbraw/zinc/25/50/64/168255064.db2.gz VEGCSAMDKYENPR-UHFFFAOYSA-N 1 0 194.234 0.617 20 0 ACADRO COc1ccc(NC(=O)[C@@H](C)[NH3+])cn1 19485667 168255132 /nfs/dbraw/zinc/25/51/32/168255132.db2.gz PMCBCUQITWRPQL-ZCFIWIBFSA-N 1 0 195.222 0.376 20 0 ACADRO COc1ccc(OC)c([C@H](N)C[NH3+])c1 35677027 168256646 /nfs/dbraw/zinc/25/66/46/168256646.db2.gz IOHBRPOFEVVLBQ-SECBINFHSA-N 1 0 196.250 0.662 20 0 ACADRO COc1ccc(OC)c([C@@H](N)C[NH3+])c1 35677028 168257012 /nfs/dbraw/zinc/25/70/12/168257012.db2.gz IOHBRPOFEVVLBQ-VIFPVBQESA-N 1 0 196.250 0.662 20 0 ACADRO COc1ccc([C@@H](N)C[NH3+])c(OC)c1 35677119 168257443 /nfs/dbraw/zinc/25/74/43/168257443.db2.gz MRJCTSXFQOEYIJ-VIFPVBQESA-N 1 0 196.250 0.662 20 0 ACADRO COc1ccc([C@@H](N)C[NH3+])cc1F 72200208 168258186 /nfs/dbraw/zinc/25/81/86/168258186.db2.gz INPCGIFLASQGAX-QMMMGPOBSA-N 1 0 184.214 0.793 20 0 ACADRO COc1ccc([C@@H]2C[NH2+]C[C@@H]2O)cc1 261507562 168258262 /nfs/dbraw/zinc/25/82/62/168258262.db2.gz JWGOKIJCZGWNJW-QWRGUYRKSA-N 1 0 193.246 0.743 20 0 ACADRO COc1ccc([C@@H]([NH3+])CCO)cc1O 12649978 168258555 /nfs/dbraw/zinc/25/85/55/168258555.db2.gz OXSZTNZUDMWDOJ-QMMMGPOBSA-N 1 0 197.234 0.783 20 0 in-vitro ACADRO COc1ccc([C@H]2C[NH2+]C[C@H]2O)cc1 261507560 168258957 /nfs/dbraw/zinc/25/89/57/168258957.db2.gz JWGOKIJCZGWNJW-GHMZBOCLSA-N 1 0 193.246 0.743 20 0 ACADRO COc1ccc([C@H]2C[NH2+]C[C@@H]2O)cc1 261507561 168258969 /nfs/dbraw/zinc/25/89/69/168258969.db2.gz JWGOKIJCZGWNJW-MNOVXSKESA-N 1 0 193.246 0.743 20 0 ACADRO COc1ccc([C@H](N)C[NH3+])c(OC)c1 35677118 168259229 /nfs/dbraw/zinc/25/92/29/168259229.db2.gz MRJCTSXFQOEYIJ-SECBINFHSA-N 1 0 196.250 0.662 20 0 ACADRO COc1ccc([C@H](N)C[NH3+])cc1F 72200207 168259310 /nfs/dbraw/zinc/25/93/10/168259310.db2.gz INPCGIFLASQGAX-MRVPVSSYSA-N 1 0 184.214 0.793 20 0 ACADRO COc1ccc([C@H]([NH3+])C(N)=O)cc1 34319966 168259595 /nfs/dbraw/zinc/25/95/95/168259595.db2.gz TZADAWVLFGIAKY-QMMMGPOBSA-N 1 0 180.207 0.180 20 0 ACADRO COc1ccc([C@H]2OCC[C@@H]2[NH3+])cn1 98209894 168260358 /nfs/dbraw/zinc/26/03/58/168260358.db2.gz IMGBKSBUHUSTBO-WCBMZHEXSA-N 1 0 194.234 0.879 20 0 ACADRO COc1ccc2c(c1)CCN[C@H]2C[NH3+] 97757619 168261349 /nfs/dbraw/zinc/26/13/49/168261349.db2.gz MWPZSNZRQZDWOV-NSHDSACASA-N 1 0 192.262 0.841 20 0 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215008675 168272825 /nfs/dbraw/zinc/27/28/25/168272825.db2.gz HBRXSYSWUPYOAK-MNOVXSKESA-N 1 0 193.246 0.743 20 0 ACADRO COc1cccc([C@H]2C[NH2+]C[C@H]2O)c1 215008721 168273265 /nfs/dbraw/zinc/27/32/65/168273265.db2.gz HBRXSYSWUPYOAK-GHMZBOCLSA-N 1 0 193.246 0.743 20 0 ACADRO COc1cccc2c1CCN[C@H]2C[NH3+] 97757601 168273586 /nfs/dbraw/zinc/27/35/86/168273586.db2.gz CWDJSSDSVOLFBC-JTQLQIEISA-N 1 0 192.262 0.841 20 0 ACADRO COc1cccc2c1CCN[C@@H]2C[NH3+] 97757600 168274636 /nfs/dbraw/zinc/27/46/36/168274636.db2.gz CWDJSSDSVOLFBC-SNVBAGLBSA-N 1 0 192.262 0.841 20 0 ACADRO COc1ccn2c(N)c[nH+]c2c1 84329951 168277695 /nfs/dbraw/zinc/27/76/95/168277695.db2.gz HZBOJIQJVQOLMQ-UHFFFAOYSA-N 1 0 163.180 0.925 20 0 ACADRO COc1ccnc(N[C@H]2CC[NH2+]C2)n1 52093923 168279393 /nfs/dbraw/zinc/27/93/93/168279393.db2.gz NMIKEKCSNQWYTI-ZETCQYMHSA-N 1 0 194.238 0.259 20 0 ACADRO COc1ccnc(N[C@@H]2CC[NH2+]C2)n1 52093922 168280075 /nfs/dbraw/zinc/28/00/75/168280075.db2.gz NMIKEKCSNQWYTI-SSDOTTSWSA-N 1 0 194.238 0.259 20 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168463754 /nfs/dbraw/zinc/46/37/54/168463754.db2.gz JMWJWULBZNLSTN-RKDXNWHRSA-N 1 0 199.298 0.633 20 0 ACADRO C[C@@H]1C[C@@H](N2CCOCC2)C[NH2+]1 238852666 168465873 /nfs/dbraw/zinc/46/58/73/168465873.db2.gz GZNNIDVTIAQUGI-RKDXNWHRSA-N 1 0 170.256 0.069 20 0 in-vitro ACADRO C[C@@H]1C[C@@H](C[NH3+])CN1C(=O)N(C)C 126837879 168466097 /nfs/dbraw/zinc/46/60/97/168466097.db2.gz YETHFWMBBJYEON-SFYZADRCSA-N 1 0 185.271 0.337 20 0 ACADRO C[C@@H]1C[C@@H]([NH2+]Cc2ncc[nH]2)CO1 335425936 168466820 /nfs/dbraw/zinc/46/68/20/168466820.db2.gz NHHRFKGVWPIDBT-HTQZYQBOSA-N 1 0 181.239 0.677 20 0 ACADRO C[C@@H]1C[C@@H]1C[NH+]1CCOCC1 306975646 168467773 /nfs/dbraw/zinc/46/77/73/168467773.db2.gz ZWBLGPFCRJOSFO-RKDXNWHRSA-N 1 0 155.241 0.975 20 0 ACADRO C[C@@H]1C[C@@H]1C(=O)N1CCC([NH3+])CC1 21963262 168468489 /nfs/dbraw/zinc/46/84/89/168468489.db2.gz FZUMBRRPLABHQY-APPZFPTMSA-N 1 0 182.267 0.592 20 0 ACADRO C[C@@H]1C[C@@H]1C(=O)N(C)[C@@H]1CC[NH2+]C1 37469775 168469211 /nfs/dbraw/zinc/46/92/11/168469211.db2.gz HUNHBAOGEBQWJK-HLTSFMKQSA-N 1 0 182.267 0.463 20 0 ACADRO C[C@@H]1C[C@@H]2CN(C)C[C@@H]2[NH2+]1 22921646 168471760 /nfs/dbraw/zinc/47/17/60/168471760.db2.gz SKJKLBZVGRVHNA-PRJMDXOYSA-N 1 0 140.230 0.298 20 0 ACADRO C[C@@H]1C[C@H]([NH2+]CC2(C)COC2)CO1 335426211 168474383 /nfs/dbraw/zinc/47/43/83/168474383.db2.gz QQXFABUKILXQNK-BDAKNGLRSA-N 1 0 185.267 0.790 20 0 ACADRO C[C@@H]1C[C@H](N2CCOCC2)C[NH2+]1 238852663 168474728 /nfs/dbraw/zinc/47/47/28/168474728.db2.gz GZNNIDVTIAQUGI-BDAKNGLRSA-N 1 0 170.256 0.069 20 0 in-vitro ACADRO C[C@@H]1C[C@H]1C(=O)NC[C@@H]1CCC[NH2+]C1 44315726 168476245 /nfs/dbraw/zinc/47/62/45/168476245.db2.gz MCGQEGOAJKEFRX-OPRDCNLKSA-N 1 0 196.294 0.758 20 0 ACADRO C[C@@H]1C[C@H]1C(=O)N1CCC(C[NH3+])CC1 44512675 168476427 /nfs/dbraw/zinc/47/64/27/168476427.db2.gz VUIVVMOBKHGTJR-PSASIEDQSA-N 1 0 196.294 0.840 20 0 ACADRO C[C@@H]1[NH2+]CCC[C@@H]1NCc1cc[nH]n1 306827146 168482206 /nfs/dbraw/zinc/48/22/06/168482206.db2.gz CWABNSJHLXSFJN-WPRPVWTQSA-N 1 0 194.282 0.640 20 0 ACADRO C[C@@H]1OCCN(CC[NH3+])[C@H]1C 307757461 168487237 /nfs/dbraw/zinc/48/72/37/168487237.db2.gz LHUZSBNDOAYEMI-YUMQZZPRSA-N 1 0 158.245 0.054 20 0 ACADRO C[C@@H]1OCC[C@@H]1[NH2+]C1CCN(C)CC1 96033548 168487648 /nfs/dbraw/zinc/48/76/48/168487648.db2.gz QCWJBGNWGOXHDB-ONGXEEELSA-N 1 0 198.310 0.848 20 0 ACADRO C[C@@H]1OCC[C@H]1[NH2+]C[C@H]1CCCO1 238850687 168487789 /nfs/dbraw/zinc/48/77/89/168487789.db2.gz CNPJERGRSGQIBF-IVZWLZJFSA-N 1 0 185.267 0.932 20 0 ACADRO C[C@@H]1OCC[C@H]1[NH3+] 39118114 168488238 /nfs/dbraw/zinc/48/82/38/168488238.db2.gz OBFFLNVYKSXULV-CRCLSJGQSA-N 1 0 101.149 0.123 20 0 in-vitro ACADRO C[C@@H]1OCC[C@@H]1[NH2+]CC1(C)COC1 134068425 168488300 /nfs/dbraw/zinc/48/83/00/168488300.db2.gz VCEFUNOEVRILRV-IUCAKERBSA-N 1 0 185.267 0.790 20 0 ACADRO C[C@@H]1[C@@H]([NH3+])CCN1C(=O)c1ccoc1 306233414 168491141 /nfs/dbraw/zinc/49/11/41/168491141.db2.gz LSYXINNVXAJZFH-APPZFPTMSA-N 1 0 194.234 0.841 20 0 ACADRO C[C@@H]1[C@H]([NH3+])CCN1C(=O)c1ccco1 306558517 168492239 /nfs/dbraw/zinc/49/22/39/168492239.db2.gz KLNKUFHSZUILKD-HTQZYQBOSA-N 1 0 194.234 0.841 20 0 ACADRO C[C@@H]1[C@H](O)CC[C@H]1C[NH3+] 238854513 168493383 /nfs/dbraw/zinc/49/33/83/168493383.db2.gz OCONBKDZIPAJCR-LYFYHCNISA-N 1 0 129.203 0.352 20 0 ACADRO C[C@@H]1[C@H]([NH3+])CCN1C(=O)NC1CCC1 306416557 168493450 /nfs/dbraw/zinc/49/34/50/168493450.db2.gz XBFWPHOPNGSCJC-VXNVDRBHSA-N 1 0 197.282 0.670 20 0 ACADRO C[C@@]1(C(N)=O)CC[N@H+](CC2CC2)C1 306490310 168499592 /nfs/dbraw/zinc/49/95/92/168499592.db2.gz MSBAMAHPSQNQIZ-SNVBAGLBSA-N 1 0 182.267 0.594 20 0 ACADRO C[C@@]1([NH2+][C@@H]2CCOC2)CCCOC1 335528158 168501525 /nfs/dbraw/zinc/50/15/25/168501525.db2.gz ZXPPQYYWTDVLRO-NXEZZACHSA-N 1 0 185.267 0.934 20 0 ACADRO C[C@H](C(=O)N(C)C1CC([NH3+])C1)C1CC1 335656763 168513661 /nfs/dbraw/zinc/51/36/61/168513661.db2.gz OXWQAVCOBHZRRD-WFRXLMHJSA-N 1 0 196.294 0.981 20 0 ACADRO C[C@H](C1CC1)N(C)C(=O)CC[NH3+] 37504586 168519425 /nfs/dbraw/zinc/51/94/25/168519425.db2.gz NMZYSGQUSXFLCN-SSDOTTSWSA-N 1 0 170.256 0.592 20 0 ACADRO C[C@H](C1CC1)N(C)C(=O)[C@@H]1CCC[NH2+]1 32907102 168519563 /nfs/dbraw/zinc/51/95/63/168519563.db2.gz NTPPSHMURZBJQQ-SCZZXKLOSA-N 1 0 196.294 0.995 20 0 ACADRO C[C@H](CC(N)=O)[NH2+]C[C@H]1CCCO1 41203488 168522594 /nfs/dbraw/zinc/52/25/94/168522594.db2.gz VPYNAPMZASEHAJ-HTQZYQBOSA-N 1 0 186.255 0.019 20 0 ACADRO C[C@H](CC[NH3+])NC(=O)NC(C)(C)C 50378350 168523776 /nfs/dbraw/zinc/52/37/76/168523776.db2.gz LLIGSBMCYODMIO-SSDOTTSWSA-N 1 0 187.287 0.821 20 0 ACADRO C[C@H](CC[NH3+])CCO 62498388 168524117 /nfs/dbraw/zinc/52/41/17/168524117.db2.gz RGFWQLHALIZEQV-ZCFIWIBFSA-N 1 0 117.192 0.354 20 0 ACADRO C[C@H](CC[NH3+])NC(=O)C(C)(C)C 50377876 168524674 /nfs/dbraw/zinc/52/46/74/168524674.db2.gz FOYXLEVIHJCDJL-SSDOTTSWSA-N 1 0 172.272 0.886 20 0 ACADRO CNC(=O)N1CC[NH+](CC2CC2)CC1 136118345 343974913 /nfs/dbraw/zinc/97/49/13/343974913.db2.gz BOXKQOXVFAIOND-UHFFFAOYSA-N 1 0 197.282 0.353 20 0 ACADRO C[C@H](CCNC(=O)N(C)C)[NH+](C)C 40934745 168527288 /nfs/dbraw/zinc/52/72/88/168527288.db2.gz AFIPYFBOMRKAPT-MRVPVSSYSA-N 1 0 187.287 0.598 20 0 ACADRO C[C@H](C[NH3+])C(=O)N(C)CC1CCC1 61458222 168527583 /nfs/dbraw/zinc/52/75/83/168527583.db2.gz CEQMLWGOTLTKEH-MRVPVSSYSA-N 1 0 184.283 0.840 20 0 ACADRO C[C@H](C[NH3+])CNC(=O)c1cccnc1 54139767 168527604 /nfs/dbraw/zinc/52/76/04/168527604.db2.gz HCKAVVRVGBHVGF-MRVPVSSYSA-N 1 0 193.250 0.406 20 0 ACADRO C[C@H](C[NH3+])C(=O)NCC1CCC1 44800747 168527935 /nfs/dbraw/zinc/52/79/35/168527935.db2.gz UPYHEISSVIJXTL-SSDOTTSWSA-N 1 0 170.256 0.498 20 0 ACADRO C[C@H](C[NH3+])C(=O)N1CCCC1 44795242 168527970 /nfs/dbraw/zinc/52/79/70/168527970.db2.gz BQOXRZYREAEJKE-SSDOTTSWSA-N 1 0 156.229 0.204 20 0 ACADRO C[C@H](C[NH3+])C(=O)Nc1ccccc1N 307351890 168527974 /nfs/dbraw/zinc/52/79/74/168527974.db2.gz DDOYHOSAGZVALR-SSDOTTSWSA-N 1 0 193.250 0.802 20 0 ACADRO C[C@H](C[NH3+])C(=O)NCC1CC1 44796356 168528075 /nfs/dbraw/zinc/52/80/75/168528075.db2.gz QRBZGOJFSLKMTG-ZCFIWIBFSA-N 1 0 156.229 0.107 20 0 ACADRO C[C@H](C[NH3+])CNC(=O)C1CC1 54139794 168528185 /nfs/dbraw/zinc/52/81/85/168528185.db2.gz ZBPUBJGBCSWZAR-ZCFIWIBFSA-N 1 0 156.229 0.107 20 0 ACADRO C[C@H](C[NH3+])CNC(=O)N1CC[C@@H](C)C1 334955822 168528404 /nfs/dbraw/zinc/52/84/04/168528404.db2.gz LZONEIVEBQEFEM-RKDXNWHRSA-N 1 0 199.298 0.633 20 0 ACADRO C[C@H](C[NH3+])CNC(=O)c1ccccn1 54139749 168528511 /nfs/dbraw/zinc/52/85/11/168528511.db2.gz HETQBLGAALBBJV-MRVPVSSYSA-N 1 0 193.250 0.406 20 0 ACADRO C[C@H](C[NH3+])CNC(=O)N1CCC[C@H]1C 334958065 168528756 /nfs/dbraw/zinc/52/87/56/168528756.db2.gz YMASJFDARLBMGD-RKDXNWHRSA-N 1 0 199.298 0.775 20 0 ACADRO C[C@H](C[NH3+])CNC(=O)c1ccco1 54139774 168528931 /nfs/dbraw/zinc/52/89/31/168528931.db2.gz YBLRIBLISAIROG-SSDOTTSWSA-N 1 0 182.223 0.604 20 0 ACADRO C[C@H](C[NH3+])C(=O)NCc1nccs1 54345107 168529094 /nfs/dbraw/zinc/52/90/94/168529094.db2.gz OVEMVHMBDHFFKI-ZCFIWIBFSA-N 1 0 199.279 0.354 20 0 ACADRO C[C@H](C[NH3+])N(C)C(=O)NC(C)(C)C 70626591 168529772 /nfs/dbraw/zinc/52/97/72/168529772.db2.gz IVGNNTZATWFAEP-SSDOTTSWSA-N 1 0 187.287 0.774 20 0 ACADRO C[C@H](C[NH3+])NC(=O)C1CCCC1 82576644 168529929 /nfs/dbraw/zinc/52/99/29/168529929.db2.gz ZDWYKCXCMJBBSP-SSDOTTSWSA-N 1 0 170.256 0.640 20 0 ACADRO C[C@H](C[NH3+])NC(=O)N[C@@H]1C=CCCC1 335611372 168530022 /nfs/dbraw/zinc/53/00/22/168530022.db2.gz YLOCEZNJSXJMDD-RKDXNWHRSA-N 1 0 197.282 0.742 20 0 ACADRO C[C@H](C[NH3+])N(C)C(=O)C1CCCC1 82635646 168530270 /nfs/dbraw/zinc/53/02/70/168530270.db2.gz PVPWSCIHGOLSNO-MRVPVSSYSA-N 1 0 184.283 0.982 20 0 ACADRO C[C@H](C[NH3+])NC(=O)c1ccccc1N 82637028 168530284 /nfs/dbraw/zinc/53/02/84/168530284.db2.gz ZQWZJHWUGHGOQI-SSDOTTSWSA-N 1 0 193.250 0.346 20 0 ACADRO C[C@H](C[NH3+])N(C)C(=O)NC1CCCC1 82638594 168530301 /nfs/dbraw/zinc/53/03/01/168530301.db2.gz KHRRDAURKNUCLG-MRVPVSSYSA-N 1 0 199.298 0.918 20 0 ACADRO C[C@H](C[NH3+])NC(=O)N(C)C1CCCC1 82638560 168530517 /nfs/dbraw/zinc/53/05/17/168530517.db2.gz WLVVQOXHYCREOK-MRVPVSSYSA-N 1 0 199.298 0.918 20 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CJBNGKACMNNZRF-UHFFFAOYSA-N 1 0 193.172 0.940 20 0 ACADRO Cn1cc(CN2CC[C@@H](C[NH3+])C2)cn1 45135403 169038416 /nfs/dbraw/zinc/03/84/16/169038416.db2.gz ADRBRWSRHGXYLG-VIFPVBQESA-N 1 0 194.282 0.201 20 0 ACADRO Cn1cc(CN2CCC[C@H]2C[NH3+])cn1 20315790 169038537 /nfs/dbraw/zinc/03/85/37/169038537.db2.gz CTQXUUJOHSLQQU-JTQLQIEISA-N 1 0 194.282 0.343 20 0 ACADRO Cn1cc(CC[N@@H+]2CC[C@@H](O)C2)cn1 226153099 169038561 /nfs/dbraw/zinc/03/85/61/169038561.db2.gz QEPIORZTQNWONN-SNVBAGLBSA-N 1 0 195.266 0.029 20 0 ACADRO Cn1cc(C[NH2+]C[C@@H]2CCOC2)cn1 37738478 169038646 /nfs/dbraw/zinc/03/86/46/169038646.db2.gz NFHWPOAREWUVRP-VIFPVBQESA-N 1 0 195.266 0.546 20 0 ACADRO Cn1cc(C[NH2+]C[C@H]2CCCO2)nn1 54858687 169038870 /nfs/dbraw/zinc/03/88/70/169038870.db2.gz WLXPMYVYYXRVNU-SECBINFHSA-N 1 0 196.254 0.084 20 0 ACADRO Cn1cc(CN2CCC[C@@H]([NH3+])C2)cn1 41027509 169038876 /nfs/dbraw/zinc/03/88/76/169038876.db2.gz ISRCVNXJHSDIQS-SNVBAGLBSA-N 1 0 194.282 0.343 20 0 ACADRO Cn1cc(CN2CCC[C@H]([NH3+])C2)cn1 41027508 169038886 /nfs/dbraw/zinc/03/88/86/169038886.db2.gz ISRCVNXJHSDIQS-JTQLQIEISA-N 1 0 194.282 0.343 20 0 ACADRO Cn1cc(CN2CC[C@H](C[NH3+])C2)cn1 45135402 169038915 /nfs/dbraw/zinc/03/89/15/169038915.db2.gz ADRBRWSRHGXYLG-SECBINFHSA-N 1 0 194.282 0.201 20 0 ACADRO Cn1cc(C[N@@H+]2CCC[C@@H](O)C2)cn1 49773549 169039027 /nfs/dbraw/zinc/03/90/27/169039027.db2.gz VAXDFLBJDRVKLL-SNVBAGLBSA-N 1 0 195.266 0.377 20 0 ACADRO Cn1cc(C[NH2+]C[C@@H]2CCCO2)nn1 54858684 169039035 /nfs/dbraw/zinc/03/90/35/169039035.db2.gz WLXPMYVYYXRVNU-VIFPVBQESA-N 1 0 196.254 0.084 20 0 ACADRO Cn1cc(C[NH2+]C2CCOCC2)cn1 36308389 169039059 /nfs/dbraw/zinc/03/90/59/169039059.db2.gz RSZULFUBJDZBLX-UHFFFAOYSA-N 1 0 195.266 0.689 20 0 ACADRO Cn1cc(C[NH2+]C2CCC2)nn1 54861175 169039098 /nfs/dbraw/zinc/03/90/98/169039098.db2.gz NQYAPGOASISBPC-UHFFFAOYSA-N 1 0 166.228 0.457 20 0 ACADRO Cn1cc(NC(=O)C(C)(C)C[NH3+])cn1 44751679 169039320 /nfs/dbraw/zinc/03/93/20/169039320.db2.gz PFHCBWSVXRRYIR-UHFFFAOYSA-N 1 0 196.254 0.344 20 0 ACADRO Cn1cc(C[NH2+][C@H]2CC[C@H](F)C2)nn1 306509763 169039435 /nfs/dbraw/zinc/03/94/35/169039435.db2.gz CCUXNYJOMULYIV-YUMQZZPRSA-N 1 0 198.245 0.795 20 0 ACADRO Cn1cc(Cn2cc[nH+]c2N)cn1 37483143 169039820 /nfs/dbraw/zinc/03/98/20/169039820.db2.gz KZESQXXXADCJKR-UHFFFAOYSA-N 1 0 177.211 0.247 20 0 ACADRO Cn1cc(C[NH2+][C@@H]2CC[C@@H](F)C2)nn1 306509759 169039875 /nfs/dbraw/zinc/03/98/75/169039875.db2.gz CCUXNYJOMULYIV-HTQZYQBOSA-N 1 0 198.245 0.795 20 0 ACADRO Cn1cc(C[NH2+][C@H]2CC[C@@H](F)C2)nn1 306509761 169039979 /nfs/dbraw/zinc/03/99/79/169039979.db2.gz CCUXNYJOMULYIV-SFYZADRCSA-N 1 0 198.245 0.795 20 0 ACADRO Cn1cc(C[NH2+][C@@H]2CC[C@H](F)C2)nn1 306509760 169040084 /nfs/dbraw/zinc/04/00/84/169040084.db2.gz CCUXNYJOMULYIV-JGVFFNPUSA-N 1 0 198.245 0.795 20 0 ACADRO Cn1cc(C[NH2+][C@H]2CCC[C@@H]2O)cn1 41054905 169040294 /nfs/dbraw/zinc/04/02/94/169040294.db2.gz MLWLXBACHYMEFK-UWVGGRQHSA-N 1 0 195.266 0.423 20 0 ACADRO Cn1cc(CN[C@H]2CCC[NH2+]C2)cn1 43327527 169040414 /nfs/dbraw/zinc/04/04/14/169040414.db2.gz PLEOLDKNYDHKBW-JTQLQIEISA-N 1 0 194.282 0.262 20 0 ACADRO Cn1cc(NC(=O)C(C)(C)[NH3+])cn1 40920729 169040518 /nfs/dbraw/zinc/04/05/18/169040518.db2.gz QRJFQHYKNOGKAH-UHFFFAOYSA-N 1 0 182.227 0.096 20 0 ACADRO Cn1cc(NC(=O)CCC[NH3+])cn1 35738048 169040565 /nfs/dbraw/zinc/04/05/65/169040565.db2.gz KVCCJENIGJMHAH-UHFFFAOYSA-N 1 0 182.227 0.098 20 0 ACADRO Cn1cc(N2CCC[NH2+]CC2)cn1 43461289 169040634 /nfs/dbraw/zinc/04/06/34/169040634.db2.gz YAMFPXXAFLDNHR-UHFFFAOYSA-N 1 0 180.255 0.220 20 0 ACADRO Cn1cc(C[NH2+][C@@H]2CCC[C@H]2O)cn1 41054907 169040701 /nfs/dbraw/zinc/04/07/01/169040701.db2.gz MLWLXBACHYMEFK-NXEZZACHSA-N 1 0 195.266 0.423 20 0 ACADRO Cn1cc(C[NH2+][C@H]2CC2(C)C)nn1 54861077 169040829 /nfs/dbraw/zinc/04/08/29/169040829.db2.gz JKVJOKQZXIDDJT-QMMMGPOBSA-N 1 0 180.255 0.703 20 0 ACADRO Cn1cc([C@@H](O)C(C)(C)C[NH3+])cn1 82635482 169041065 /nfs/dbraw/zinc/04/10/65/169041065.db2.gz BZYCTJFLBKBZLL-MRVPVSSYSA-N 1 0 183.255 0.438 20 0 ACADRO Cn1cc(NC(=O)[C@H]2CCC[NH2+]2)cn1 35738060 169041415 /nfs/dbraw/zinc/04/14/15/169041415.db2.gz XWYVQVVEUWIRHM-MRVPVSSYSA-N 1 0 194.238 0.111 20 0 ACADRO Cn1cc(NC(=O)[C@@H]2CCC[NH2+]2)cn1 35738059 169041628 /nfs/dbraw/zinc/04/16/28/169041628.db2.gz XWYVQVVEUWIRHM-QMMMGPOBSA-N 1 0 194.238 0.111 20 0 ACADRO Cn1cc(NC(=O)C[NH2+]C2CC2)cn1 37476973 169041828 /nfs/dbraw/zinc/04/18/28/169041828.db2.gz VCIZEZUJJKDQNS-UHFFFAOYSA-N 1 0 194.238 0.111 20 0 ACADRO Cn1cc(NC(=O)[C@H]2C[C@@H]([NH3+])C2)cn1 335394293 169042500 /nfs/dbraw/zinc/04/25/00/169042500.db2.gz GUXJSNYJWWLOKF-KNVOCYPGSA-N 1 0 194.238 0.096 20 0 ACADRO Cn1cc([C@H]2OCCC[C@@H]2[NH3+])cn1 86250612 169042851 /nfs/dbraw/zinc/04/28/51/169042851.db2.gz ZPYPBMQEHUNVGA-DTWKUNHWSA-N 1 0 181.239 0.599 20 0 ACADRO Cn1cc2c(n1)CCC[C@H]2[NH2+]CCO 306526049 169042976 /nfs/dbraw/zinc/04/29/76/169042976.db2.gz SKVMEYRJQYHSFX-SECBINFHSA-N 1 0 195.266 0.379 20 0 ACADRO Cn1cc([C@H]2OCC[C@@H]2[NH3+])cn1 86249709 169043175 /nfs/dbraw/zinc/04/31/75/169043175.db2.gz JWHDQIBDWOXMLS-JGVFFNPUSA-N 1 0 167.212 0.209 20 0 ACADRO Cn1cc([C@H](O)C(C)(C)C[NH3+])cn1 82635483 169043177 /nfs/dbraw/zinc/04/31/77/169043177.db2.gz BZYCTJFLBKBZLL-QMMMGPOBSA-N 1 0 183.255 0.438 20 0 ACADRO Cn1cc2c(n1)CCC[C@@H]2[NH2+]CCO 306526050 169043527 /nfs/dbraw/zinc/04/35/27/169043527.db2.gz SKVMEYRJQYHSFX-VIFPVBQESA-N 1 0 195.266 0.379 20 0 ACADRO Cn1cc2c(n1)CC[C@@H]([NH3+])C2 20441544 169043780 /nfs/dbraw/zinc/04/37/80/169043780.db2.gz XPDJVFIJEUVYRF-SSDOTTSWSA-N 1 0 151.213 0.236 20 0 ACADRO Cn1cc2c(n1)CC[C@H]([NH3+])C2 20441540 169043788 /nfs/dbraw/zinc/04/37/88/169043788.db2.gz XPDJVFIJEUVYRF-ZETCQYMHSA-N 1 0 151.213 0.236 20 0 ACADRO Cn1ccc(C[NH2+]CC(C)(C)O)c1 82529746 169044258 /nfs/dbraw/zinc/04/42/58/169044258.db2.gz TVMYLKQKUAKWJV-UHFFFAOYSA-N 1 0 182.267 0.886 20 0 ACADRO Cn1ccc(C[NH+]2CCC(O)CC2)c1 128060086 169044286 /nfs/dbraw/zinc/04/42/86/169044286.db2.gz ZRZZBGCWCQGIAM-UHFFFAOYSA-N 1 0 194.278 0.982 20 0 ACADRO Cn1ccc(CN2CCC[NH2+]CC2)c1 71506620 169044386 /nfs/dbraw/zinc/04/43/86/169044386.db2.gz SKQWFQPEGOHOMP-UHFFFAOYSA-N 1 0 193.294 0.820 20 0 ACADRO Cn1ccc(C[N@@H+]2CC[C@H](CO)C2)c1 128358592 169044416 /nfs/dbraw/zinc/04/44/16/169044416.db2.gz JIGKRKDGTNQIRT-NSHDSACASA-N 1 0 194.278 0.839 20 0 ACADRO Cn1ccc(C[N@@H+]2CCC[C@H](O)C2)c1 127983863 169044463 /nfs/dbraw/zinc/04/44/63/169044463.db2.gz LOGAIADDKFHMDV-NSHDSACASA-N 1 0 194.278 0.982 20 0 ACADRO Cn1ccc(C[NH2+][C@H]2C[C@@H](O)C2)c1 334623102 169044573 /nfs/dbraw/zinc/04/45/73/169044573.db2.gz YQOHKAWPHOMEPH-AOOOYVTPSA-N 1 0 180.251 0.638 20 0 ACADRO Cn1ccc(CN2CC[NH2+]CC2)c1 71498021 169044777 /nfs/dbraw/zinc/04/47/77/169044777.db2.gz BIHVRQZCGWIRSS-UHFFFAOYSA-N 1 0 179.267 0.430 20 0 ACADRO Cn1ccc(C[NH2+]CCO)c1 82522494 169044817 /nfs/dbraw/zinc/04/48/17/169044817.db2.gz PTAFKNVSFFDHPS-UHFFFAOYSA-N 1 0 154.213 0.107 20 0 ACADRO Cn1ccc(C[N@@H+]2CC[C@@H](CO)C2)c1 128358766 169044847 /nfs/dbraw/zinc/04/48/47/169044847.db2.gz JIGKRKDGTNQIRT-LLVKDONJSA-N 1 0 194.278 0.839 20 0 ACADRO Cn1ccc(C[N@@H+]2CCC[C@@H]2CO)n1 123130787 169044953 /nfs/dbraw/zinc/04/49/53/169044953.db2.gz CVWONYLLAKPMGI-SNVBAGLBSA-N 1 0 195.266 0.377 20 0 ACADRO Cn1ccc(C[N@@H+]2CCC[C@H]2CO)n1 123131017 169045097 /nfs/dbraw/zinc/04/50/97/169045097.db2.gz CVWONYLLAKPMGI-JTQLQIEISA-N 1 0 195.266 0.377 20 0 ACADRO Cn1ccc(C[N@@H+]2CC[C@@](C)(O)C2)c1 334336896 169045314 /nfs/dbraw/zinc/04/53/14/169045314.db2.gz UGHHLGPQUWNYIF-LLVKDONJSA-N 1 0 194.278 0.982 20 0 ACADRO Cn1ccc(C[N@@H+]2CCC[C@H]2CO)c1 128335140 169045448 /nfs/dbraw/zinc/04/54/48/169045448.db2.gz NPMGLYVWKYIUDA-NSHDSACASA-N 1 0 194.278 0.982 20 0 ACADRO Cn1ccc(C[N@@H+]2CC[C@H](O)C2)c1 128157789 169045474 /nfs/dbraw/zinc/04/54/74/169045474.db2.gz MRSSAINNPFMECX-JTQLQIEISA-N 1 0 180.251 0.592 20 0 ACADRO Cn1ccc(C[N@@H+]2CC[C@](C)(O)C2)c1 334336897 169045551 /nfs/dbraw/zinc/04/55/51/169045551.db2.gz UGHHLGPQUWNYIF-NSHDSACASA-N 1 0 194.278 0.982 20 0 ACADRO Cn1ccc(C[N@@H+]2CC[C@@H](O)C2)c1 128081757 169045674 /nfs/dbraw/zinc/04/56/74/169045674.db2.gz MRSSAINNPFMECX-SNVBAGLBSA-N 1 0 180.251 0.592 20 0 ACADRO Cn1ccc(C[N@@H+]2CCC[C@@H](O)C2)c1 127984103 169045754 /nfs/dbraw/zinc/04/57/54/169045754.db2.gz LOGAIADDKFHMDV-LLVKDONJSA-N 1 0 194.278 0.982 20 0 ACADRO Cn1ccc(C[NH2+][C@@H]2CCOC2)c1 76604117 169045759 /nfs/dbraw/zinc/04/57/59/169045759.db2.gz JTNJTXIXIYZSMV-SNVBAGLBSA-N 1 0 180.251 0.904 20 0 ACADRO Cn1ccc(C[N@@H+]2CCC[C@@H]2CO)c1 128069300 169045786 /nfs/dbraw/zinc/04/57/86/169045786.db2.gz NPMGLYVWKYIUDA-LLVKDONJSA-N 1 0 194.278 0.982 20 0 ACADRO Cn1ccc(C[NH2+][C@@H]2CCCOC2)n1 113200027 169045794 /nfs/dbraw/zinc/04/57/94/169045794.db2.gz CPRDUSDAWXYFOD-SNVBAGLBSA-N 1 0 195.266 0.689 20 0 ACADRO Cn1ccc2c(OCC[NH3+])ccnc21 90397862 169046243 /nfs/dbraw/zinc/04/62/43/169046243.db2.gz RYTUJIDANKPACO-UHFFFAOYSA-N 1 0 191.234 0.911 20 0 ACADRO Cn1ccc(C[NH2+][C@H]2CCCOC2)n1 113200029 169046306 /nfs/dbraw/zinc/04/63/06/169046306.db2.gz CPRDUSDAWXYFOD-JTQLQIEISA-N 1 0 195.266 0.689 20 0 ACADRO Cn1ccc(NC(=O)C[NH2+]C2CC2)n1 37477064 169046330 /nfs/dbraw/zinc/04/63/30/169046330.db2.gz RPVAIMREQPTJQL-UHFFFAOYSA-N 1 0 194.238 0.111 20 0 ACADRO Cn1ccc(NC(=O)CCC[NH3+])n1 37471762 169046454 /nfs/dbraw/zinc/04/64/54/169046454.db2.gz NZLHVXKFQDGRQK-UHFFFAOYSA-N 1 0 182.227 0.098 20 0 ACADRO Cn1ccc(NC(=O)C(C)(C)C[NH3+])n1 44751808 169046649 /nfs/dbraw/zinc/04/66/49/169046649.db2.gz LZRPLWAXHKKBCL-UHFFFAOYSA-N 1 0 196.254 0.344 20 0 ACADRO Cn1ccc(NC(=O)[C@@H]2CCC[NH2+]2)n1 37395912 169046780 /nfs/dbraw/zinc/04/67/80/169046780.db2.gz DCBSORPUUGDWSS-ZETCQYMHSA-N 1 0 194.238 0.111 20 0 ACADRO Cn1ccc(NC(=O)[C@H]2CCC[NH2+]2)n1 37395913 169047190 /nfs/dbraw/zinc/04/71/90/169047190.db2.gz DCBSORPUUGDWSS-SSDOTTSWSA-N 1 0 194.238 0.111 20 0 ACADRO Cn1ccc(C[NH2+][C@H]2CCOC2)c1 76604123 169047240 /nfs/dbraw/zinc/04/72/40/169047240.db2.gz JTNJTXIXIYZSMV-JTQLQIEISA-N 1 0 180.251 0.904 20 0 ACADRO Cn1ccc(NC(=O)C(C)(C)[NH3+])n1 40922618 169047279 /nfs/dbraw/zinc/04/72/79/169047279.db2.gz NCNPGRRNBYZQLP-UHFFFAOYSA-N 1 0 182.227 0.096 20 0 ACADRO Cn1cccc1-c1nnc(CC[NH3+])o1 96034729 169047519 /nfs/dbraw/zinc/04/75/19/169047519.db2.gz UEPUDRBGPRMNHI-UHFFFAOYSA-N 1 0 192.222 0.576 20 0 ACADRO Cn1cccc1C(=O)NCC(C)(C)[NH3+] 132856311 169047521 /nfs/dbraw/zinc/04/75/21/169047521.db2.gz YMDNLKHYSRHOGI-UHFFFAOYSA-N 1 0 195.266 0.492 20 0 ACADRO Cn1cccc1C(=O)NC(C)(C)C[NH3+] 63020189 169047917 /nfs/dbraw/zinc/04/79/17/169047917.db2.gz OLQLZLJDVGOOCO-UHFFFAOYSA-N 1 0 195.266 0.492 20 0 ACADRO Cn1cccc1-c1noc(CC[NH3+])n1 307325257 169048038 /nfs/dbraw/zinc/04/80/38/169048038.db2.gz GCLPQTIYFCLBFY-UHFFFAOYSA-N 1 0 192.222 0.576 20 0 ACADRO Cn1cccc1C(=O)N[C@H]1CC[NH2+]C1 52092908 169048134 /nfs/dbraw/zinc/04/81/34/169048134.db2.gz MMVVOEDBAHMFHZ-QMMMGPOBSA-N 1 0 193.250 0.117 20 0 ACADRO Cn1cccc1C(=O)N[C@@H]1CC[NH2+]C1 52092907 169048363 /nfs/dbraw/zinc/04/83/63/169048363.db2.gz MMVVOEDBAHMFHZ-MRVPVSSYSA-N 1 0 193.250 0.117 20 0 ACADRO Cn1cccc1C[NH2+][C@H]1C[C@@H](O)C1 334621460 169048991 /nfs/dbraw/zinc/04/89/91/169048991.db2.gz RFQWDMRTROUSAH-WAAGHKOSSA-N 1 0 180.251 0.638 20 0 ACADRO Cn1cccc1C[N@@H+]1CC[C@@H](CO)C1 128362724 169049167 /nfs/dbraw/zinc/04/91/67/169049167.db2.gz CBGZTYUHCDIZEI-SNVBAGLBSA-N 1 0 194.278 0.839 20 0 ACADRO Cn1cccc1C[NH2+]CCOCCO 20360258 169049297 /nfs/dbraw/zinc/04/92/97/169049297.db2.gz KUVDXHSWMQLXIW-UHFFFAOYSA-N 1 0 198.266 0.124 20 0 ACADRO Cn1cccc1C[NH2+]CC(C)(C)O 82784147 169049434 /nfs/dbraw/zinc/04/94/34/169049434.db2.gz SADMPVCAJHTQNH-UHFFFAOYSA-N 1 0 182.267 0.886 20 0 ACADRO Cn1cccc1C[N@@H+]1CCC[C@H](O)C1 336156176 169049521 /nfs/dbraw/zinc/04/95/21/169049521.db2.gz CMBVOBIVKVUMGI-NSHDSACASA-N 1 0 194.278 0.982 20 0 ACADRO Cn1cccc1C[N@@H+]1CC[C@@H](O)C1 128096026 169049758 /nfs/dbraw/zinc/04/97/58/169049758.db2.gz DGGORZJFQYCTNQ-SNVBAGLBSA-N 1 0 180.251 0.592 20 0 ACADRO Cn1cccc1C[N@@H+]1CC[C@](C)(O)C1 335854084 169049808 /nfs/dbraw/zinc/04/98/08/169049808.db2.gz ZJTLCWSEQZUGAB-NSHDSACASA-N 1 0 194.278 0.982 20 0 ACADRO Cn1cccc1C[N@@H+]1CC[C@H](CO)C1 128362509 169049830 /nfs/dbraw/zinc/04/98/30/169049830.db2.gz CBGZTYUHCDIZEI-JTQLQIEISA-N 1 0 194.278 0.839 20 0 ACADRO Cn1cccc1C[NH2+]CCCO 20359101 169050021 /nfs/dbraw/zinc/05/00/21/169050021.db2.gz RRZBIJGUVSZYCT-UHFFFAOYSA-N 1 0 168.240 0.497 20 0 ACADRO Cn1ccn2nc(C[NH3+])cc12 39134172 169050054 /nfs/dbraw/zinc/05/00/54/169050054.db2.gz VAWZMGOKGJRZMQ-UHFFFAOYSA-N 1 0 150.185 0.132 20 0 ACADRO Cn1cccc1[C@@H](O)CC[NH3+] 82843420 169050068 /nfs/dbraw/zinc/05/00/68/169050068.db2.gz WYBXSSCDQHTBHJ-QMMMGPOBSA-N 1 0 154.213 0.407 20 0 ACADRO Cn1cccc1C[N@@H+]1CC[C@H](O)C1 128172341 169050149 /nfs/dbraw/zinc/05/01/49/169050149.db2.gz DGGORZJFQYCTNQ-JTQLQIEISA-N 1 0 180.251 0.592 20 0 ACADRO Cn1cccc1C[N@@H+]1CCC[C@@H](O)C1 336373452 169050331 /nfs/dbraw/zinc/05/03/31/169050331.db2.gz CMBVOBIVKVUMGI-LLVKDONJSA-N 1 0 194.278 0.982 20 0 ACADRO Cn1cccc1[C@H](O)CC[NH3+] 82843419 169050378 /nfs/dbraw/zinc/05/03/78/169050378.db2.gz WYBXSSCDQHTBHJ-MRVPVSSYSA-N 1 0 154.213 0.407 20 0 ACADRO Cn1cccc1C[N@@H+]1CC[C@@](C)(O)C1 335854082 169050421 /nfs/dbraw/zinc/05/04/21/169050421.db2.gz ZJTLCWSEQZUGAB-LLVKDONJSA-N 1 0 194.278 0.982 20 0 ACADRO Cn1ccnc1Cn1ccnc1C[NH3+] 51004213 169051017 /nfs/dbraw/zinc/05/10/17/169051017.db2.gz QZRQMRYHYNPRMX-UHFFFAOYSA-N 1 0 191.238 0.124 20 0 ACADRO Cn1ccnc1[C@@H]1OCCC[C@@H]1[NH3+] 307552124 169053155 /nfs/dbraw/zinc/05/31/55/169053155.db2.gz BIQGQNWXPFHYJQ-JGVFFNPUSA-N 1 0 181.239 0.599 20 0 ACADRO Cn1ccnc1[C@H]1OCCC[C@@H]1[NH3+] 98209935 169053236 /nfs/dbraw/zinc/05/32/36/169053236.db2.gz BIQGQNWXPFHYJQ-YUMQZZPRSA-N 1 0 181.239 0.599 20 0 ACADRO CC[N@H+](C)CCNC(=O)N(C)C 136281792 343978981 /nfs/dbraw/zinc/97/89/81/343978981.db2.gz QULNBMQPURMYIZ-UHFFFAOYSA-N 1 0 173.260 0.209 20 0 ACADRO Cn1ccnc1[C@H]1OCCC[C@H]1[NH3+] 307552129 169054415 /nfs/dbraw/zinc/05/44/15/169054415.db2.gz BIQGQNWXPFHYJQ-SFYZADRCSA-N 1 0 181.239 0.599 20 0 ACADRO Cn1ccnc1SCCC[NH3+] 8737719 169054767 /nfs/dbraw/zinc/05/47/67/169054767.db2.gz CBIIOOOKJHEDPI-UHFFFAOYSA-N 1 0 171.269 0.861 20 0 ACADRO Cn1cnc2c1C[C@@H]([NH3+])CC2 82407970 169054954 /nfs/dbraw/zinc/05/49/54/169054954.db2.gz QFOGPABVGAOTCZ-LURJTMIESA-N 1 0 151.213 0.236 20 0 ACADRO Cn1cnc2c1C[C@H]([NH3+])CC2 82407969 169055312 /nfs/dbraw/zinc/05/53/12/169055312.db2.gz QFOGPABVGAOTCZ-ZCFIWIBFSA-N 1 0 151.213 0.236 20 0 ACADRO Cn1cnc([C@H]2CC[NH2+]C2)c1 82407938 169055449 /nfs/dbraw/zinc/05/54/49/169055449.db2.gz ZTUCTLYWLYTWEI-ZETCQYMHSA-N 1 0 151.213 0.497 20 0 ACADRO Cn1cnc([C@@H]2CC[NH2+]C2)c1 82407937 169056827 /nfs/dbraw/zinc/05/68/27/169056827.db2.gz ZTUCTLYWLYTWEI-SSDOTTSWSA-N 1 0 151.213 0.497 20 0 ACADRO Cn1cncc1[C@H]1C[C@H]1[NH3+] 19116600 169057085 /nfs/dbraw/zinc/05/70/85/169057085.db2.gz OUDIBYCCQHARGQ-NTSWFWBYSA-N 1 0 137.186 0.235 20 0 ACADRO Cn1cncc1C[N@@H+]1CC[C@](C)(O)C1 227599771 169057728 /nfs/dbraw/zinc/05/77/28/169057728.db2.gz OHECYZIJQVXPKF-JTQLQIEISA-N 1 0 195.266 0.377 20 0 ACADRO Cn1cncc1C[N@@H+]1CCC[C@@H](O)C1 13568262 169057732 /nfs/dbraw/zinc/05/77/32/169057732.db2.gz LVPYOHCXMNIYRJ-SNVBAGLBSA-N 1 0 195.266 0.377 20 0 ACADRO Cn1cncc1C[N@@H+]1CCC[C@H](O)C1 13568263 169057929 /nfs/dbraw/zinc/05/79/29/169057929.db2.gz LVPYOHCXMNIYRJ-JTQLQIEISA-N 1 0 195.266 0.377 20 0 ACADRO Cn1cncc1[C@@H]1C[C@@H]1[NH3+] 19116592 169058255 /nfs/dbraw/zinc/05/82/55/169058255.db2.gz OUDIBYCCQHARGQ-RITPCOANSA-N 1 0 137.186 0.235 20 0 ACADRO Cn1cncc1C[N@@H+]1CC[C@@](C)(O)C1 227599767 169058442 /nfs/dbraw/zinc/05/84/42/169058442.db2.gz OHECYZIJQVXPKF-SNVBAGLBSA-N 1 0 195.266 0.377 20 0 ACADRO Cn1cncc1[C@H]1C[C@@H]1[NH3+] 19116595 169058785 /nfs/dbraw/zinc/05/87/85/169058785.db2.gz OUDIBYCCQHARGQ-WDSKDSINSA-N 1 0 137.186 0.235 20 0 ACADRO Cn1cnnc1C[C@@H]1CCC[NH2+]C1 54497334 169059407 /nfs/dbraw/zinc/05/94/07/169059407.db2.gz GOCVCQPUNRXWNN-QMMMGPOBSA-N 1 0 180.255 0.357 20 0 ACADRO Cn1cnnc1SCCCC[NH3+] 35724098 169059541 /nfs/dbraw/zinc/05/95/41/169059541.db2.gz KGSDPSXRLUJDFT-UHFFFAOYSA-N 1 0 186.284 0.646 20 0 ACADRO Cn1cnnc1C[NH2+]C1CCOCC1 38007777 169059603 /nfs/dbraw/zinc/05/96/03/169059603.db2.gz QVYIUWBOSUNINN-UHFFFAOYSA-N 1 0 196.254 0.084 20 0 ACADRO Cn1cnnc1SCCC[NH3+] 19811145 169059629 /nfs/dbraw/zinc/05/96/29/169059629.db2.gz TYMJUHBOPOQDAP-UHFFFAOYSA-N 1 0 172.257 0.256 20 0 ACADRO Cn1cnnc1C1CCC([NH3+])CC1 54497374 169059819 /nfs/dbraw/zinc/05/98/19/169059819.db2.gz OTQLNKFKXGCRAS-UHFFFAOYSA-N 1 0 180.255 0.800 20 0 ACADRO Cn1cnnc1C[C@H]1CCC[NH2+]C1 54497336 169059905 /nfs/dbraw/zinc/05/99/05/169059905.db2.gz GOCVCQPUNRXWNN-MRVPVSSYSA-N 1 0 180.255 0.357 20 0 ACADRO Cn1cnnc1C[NH2+]C1CCCC1 37989138 169059953 /nfs/dbraw/zinc/05/99/53/169059953.db2.gz SEFLZDWHNWYOSG-UHFFFAOYSA-N 1 0 180.255 0.847 20 0 ACADRO Cn1cnnc1C[NH2+]CC(C)(C)C 41051444 169060382 /nfs/dbraw/zinc/06/03/82/169060382.db2.gz IDTOZTFPOQCRAC-UHFFFAOYSA-N 1 0 182.271 0.951 20 0 ACADRO Cn1nc(C2CC[NH2+]CC2)ccc1=O 204310964 169060882 /nfs/dbraw/zinc/06/08/82/169060882.db2.gz RMSLOSFDSHZMQR-UHFFFAOYSA-N 1 0 193.250 0.247 20 0 ACADRO Cn1nc2c(c1CC[NH3+])CCCC2 75845604 169062543 /nfs/dbraw/zinc/06/25/43/169062543.db2.gz IUDFWKAVCQMMCN-UHFFFAOYSA-N 1 0 179.267 0.800 20 0 ACADRO Cn1ncc(C2CC[NH2+]CC2)cc1=O 95883400 169062757 /nfs/dbraw/zinc/06/27/57/169062757.db2.gz AIEFLMRPYZZTMK-UHFFFAOYSA-N 1 0 193.250 0.247 20 0 ACADRO Cn1nc2c(c1C(N)=[NH2+])CCCC2 75847950 169062936 /nfs/dbraw/zinc/06/29/36/169062936.db2.gz NCXLQQOXGXSPKT-UHFFFAOYSA-N 1 0 178.239 0.583 20 0 ACADRO Cn1ncc(C2CC[NH2+]CC2)n1 96102638 169062995 /nfs/dbraw/zinc/06/29/95/169062995.db2.gz SJXMXZWIXBVLPY-UHFFFAOYSA-N 1 0 166.228 0.282 20 0 ACADRO C[C@H](CC[NH+](C)C)NC(=O)N(C)C 136298683 343979031 /nfs/dbraw/zinc/97/90/31/343979031.db2.gz GRTHBQKJJOJAOG-MRVPVSSYSA-N 1 0 187.287 0.598 20 0 ACADRO C[C@@H](CC[NH+](C)C)NC(=O)N(C)C 136298657 343979066 /nfs/dbraw/zinc/97/90/66/343979066.db2.gz GRTHBQKJJOJAOG-QMMMGPOBSA-N 1 0 187.287 0.598 20 0 ACADRO CNC(=O)NC[C@@H]1CC[N@@H+](C(C)C)C1 136283743 343979067 /nfs/dbraw/zinc/97/90/67/343979067.db2.gz HWYLTGGIAURKCE-VIFPVBQESA-N 1 0 199.298 0.646 20 0 ACADRO Cn1ncc(N)c1C1CC[NH2+]CC1 75869538 169064536 /nfs/dbraw/zinc/06/45/36/169064536.db2.gz HUEMYJVRHATBEH-UHFFFAOYSA-N 1 0 180.255 0.469 20 0 ACADRO Cn1ncc2c1CCC[C@H]2[NH2+]CCO 37051931 169065374 /nfs/dbraw/zinc/06/53/74/169065374.db2.gz VWBQBGXKIIYZOX-SECBINFHSA-N 1 0 195.266 0.379 20 0 ACADRO Cn1ncc2c1CCC[C@@H]2[NH2+]CCO 37051932 169066118 /nfs/dbraw/zinc/06/61/18/169066118.db2.gz VWBQBGXKIIYZOX-VIFPVBQESA-N 1 0 195.266 0.379 20 0 ACADRO Cn1nccc1[C@@H]1CC[NH2+]1 23908432 169067153 /nfs/dbraw/zinc/06/71/53/169067153.db2.gz DKYFWFKSMZNDQH-LURJTMIESA-N 1 0 137.186 0.455 20 0 ACADRO Cn1nccc1[C@@H]1OCC[C@H]1[NH3+] 238855850 169067162 /nfs/dbraw/zinc/06/71/62/169067162.db2.gz SZODTXFPWVBAML-HTRCEHHLSA-N 1 0 167.212 0.209 20 0 ACADRO Cn1nccc1[C@H]1OCC[C@H]1[NH3+] 238855852 169067625 /nfs/dbraw/zinc/06/76/25/169067625.db2.gz SZODTXFPWVBAML-SVRRBLITSA-N 1 0 167.212 0.209 20 0 ACADRO Cn1nccc1[C@@H]1OCC[C@@H]1[NH3+] 238855851 169068124 /nfs/dbraw/zinc/06/81/24/169068124.db2.gz SZODTXFPWVBAML-POYBYMJQSA-N 1 0 167.212 0.209 20 0 ACADRO Cn1ncnc1C[NH2+]CC1CC1 54498556 169068359 /nfs/dbraw/zinc/06/83/59/169068359.db2.gz QAWLSQQJEQUSAZ-UHFFFAOYSA-N 1 0 166.228 0.315 20 0 ACADRO Cn1nccc1[C@H]1OCC[C@@H]1[NH3+] 238855853 169068363 /nfs/dbraw/zinc/06/83/63/169068363.db2.gz SZODTXFPWVBAML-XPUUQOCRSA-N 1 0 167.212 0.209 20 0 ACADRO Cn1nccc1[C@H]1CC[NH2+]1 23908435 169068402 /nfs/dbraw/zinc/06/84/02/169068402.db2.gz DKYFWFKSMZNDQH-ZCFIWIBFSA-N 1 0 137.186 0.455 20 0 ACADRO CNC(=O)NC[C@H]1CC[N@@H+](C(C)C)C1 136283691 343979074 /nfs/dbraw/zinc/97/90/74/343979074.db2.gz HWYLTGGIAURKCE-SECBINFHSA-N 1 0 199.298 0.646 20 0 ACADRO Cn1nncc1C[NH2+][C@@H]1CC[C@@H](F)C1 307395976 169069094 /nfs/dbraw/zinc/06/90/94/169069094.db2.gz AOWQZNXRRNKMPD-HTQZYQBOSA-N 1 0 198.245 0.795 20 0 ACADRO Cn1nnc2c(C[NH3+])cccc21 107120116 169069247 /nfs/dbraw/zinc/06/92/47/169069247.db2.gz VUDOKWBFTKFINY-UHFFFAOYSA-N 1 0 162.196 0.427 20 0 ACADRO Cn1nncc1C[NH2+][C@@H]1CC[C@H](F)C1 307395978 169069326 /nfs/dbraw/zinc/06/93/26/169069326.db2.gz AOWQZNXRRNKMPD-JGVFFNPUSA-N 1 0 198.245 0.795 20 0 ACADRO Cn1nncc1C[NH+]1CCCC1 306152010 169069412 /nfs/dbraw/zinc/06/94/12/169069412.db2.gz BJJSRBIGCZIJDD-UHFFFAOYSA-N 1 0 166.228 0.411 20 0 ACADRO Cn1nncc1C[NH2+][C@@H]1CCSC1 227127147 169069420 /nfs/dbraw/zinc/06/94/20/169069420.db2.gz HKWQJXLLDZDPPM-SSDOTTSWSA-N 1 0 198.295 0.410 20 0 ACADRO Cn1nncc1C[NH2+][C@H]1CC[C@@H](F)C1 307395980 169069444 /nfs/dbraw/zinc/06/94/44/169069444.db2.gz AOWQZNXRRNKMPD-SFYZADRCSA-N 1 0 198.245 0.795 20 0 ACADRO Cn1nncc1C[NH2+][C@H]1CC[C@H](F)C1 307395981 169069684 /nfs/dbraw/zinc/06/96/84/169069684.db2.gz AOWQZNXRRNKMPD-YUMQZZPRSA-N 1 0 198.245 0.795 20 0 ACADRO Cn1nnc2cccc(C[NH3+])c21 107120114 169069905 /nfs/dbraw/zinc/06/99/05/169069905.db2.gz VEIHWXKUPWNWGX-UHFFFAOYSA-N 1 0 162.196 0.427 20 0 ACADRO Cn1nnc2ccc(C[NH3+])cc21 82850532 169070136 /nfs/dbraw/zinc/07/01/36/169070136.db2.gz ILENDNMWYWLGST-UHFFFAOYSA-N 1 0 162.196 0.427 20 0 ACADRO Cn1nncc1C[NH2+][C@H]1CCSC1 227127154 169070192 /nfs/dbraw/zinc/07/01/92/169070192.db2.gz HKWQJXLLDZDPPM-ZETCQYMHSA-N 1 0 198.295 0.410 20 0 ACADRO Cn1nncc1C[NH2+]C1CCC1 129756321 169070272 /nfs/dbraw/zinc/07/02/72/169070272.db2.gz QVFHDRBZEYWSFX-UHFFFAOYSA-N 1 0 166.228 0.457 20 0 ACADRO Cn1nncc1C[NH+]1CCCCC1 306781162 169070294 /nfs/dbraw/zinc/07/02/94/169070294.db2.gz JIBMHBIDMKMQDZ-UHFFFAOYSA-N 1 0 180.255 0.801 20 0 ACADRO FC(F)(F)[C@H]1CC[NH2+]CCO1 82854029 169072447 /nfs/dbraw/zinc/07/24/47/169072447.db2.gz HYRNNTIGOSDYSO-RXMQYKEDSA-N 1 0 169.146 0.927 20 0 ACADRO FC(F)(F)[C@H]1CC[NH2+]CCN1 32627604 169073071 /nfs/dbraw/zinc/07/30/71/169073071.db2.gz FEWVFBNFNPVYAK-RXMQYKEDSA-N 1 0 168.162 0.500 20 0 ACADRO FC(F)[C@H]1C[NH2+]CCO1 95774699 169074355 /nfs/dbraw/zinc/07/43/55/169074355.db2.gz BPZYLTBLBSNUNY-SCSAIBSYSA-N 1 0 137.129 0.240 20 0 ACADRO FC(F)[C@]12C[NH2+]C[C@H]1C2 95942563 169074473 /nfs/dbraw/zinc/07/44/73/169074473.db2.gz NRTAXGWWRFXJOB-INEUFUBQSA-N 1 0 133.141 0.861 20 0 in-vitro ACADRO FC(F)[C@@H]1C[NH2+]CCO1 95774697 169074757 /nfs/dbraw/zinc/07/47/57/169074757.db2.gz BPZYLTBLBSNUNY-BYPYZUCNSA-N 1 0 137.129 0.240 20 0 ACADRO FC(F)C[C@H]1COCC[NH2+]1 225428699 169074850 /nfs/dbraw/zinc/07/48/50/169074850.db2.gz SLBJBODOVHXGPG-YFKPBYRVSA-N 1 0 151.156 0.630 20 0 in-vitro ACADRO FC(F)C[C@@H]1COCC[NH2+]1 225428739 169074856 /nfs/dbraw/zinc/07/48/56/169074856.db2.gz SLBJBODOVHXGPG-RXMQYKEDSA-N 1 0 151.156 0.630 20 0 in-vitro ACADRO FC1(F)CN([C@H]2CC[NH2+]C2)C1 257860521 169075880 /nfs/dbraw/zinc/07/58/80/169075880.db2.gz OOUTZBAJMIWOOY-LURJTMIESA-N 1 0 162.183 0.299 20 0 ACADRO FC1(F)C[C@H]1CN1CC[NH2+]CC1 95774647 169076355 /nfs/dbraw/zinc/07/63/55/169076355.db2.gz IHZTYJZGIBOLEZ-ZETCQYMHSA-N 1 0 176.210 0.547 20 0 ACADRO FC1(F)C[C@@H]1CN1CC[NH2+]CC1 95774648 169076756 /nfs/dbraw/zinc/07/67/56/169076756.db2.gz IHZTYJZGIBOLEZ-SSDOTTSWSA-N 1 0 176.210 0.547 20 0 ACADRO FC1(F)CN([C@@H]2CC[NH2+]C2)C1 257860523 169076998 /nfs/dbraw/zinc/07/69/98/169076998.db2.gz OOUTZBAJMIWOOY-ZCFIWIBFSA-N 1 0 162.183 0.299 20 0 ACADRO FCCCN1CCC[NH2+]CC1 39081369 169077420 /nfs/dbraw/zinc/07/74/20/169077420.db2.gz SWWOCDQDQYWYQE-UHFFFAOYSA-N 1 0 160.236 0.641 20 0 ACADRO FCC(CF)N1CC[NH2+]CC1 39081922 169077946 /nfs/dbraw/zinc/07/79/46/169077946.db2.gz ARATYHVFHRFCCD-UHFFFAOYSA-N 1 0 164.199 0.199 20 0 ACADRO FCC1CCN(Cc2cn[nH]n2)CC1 336261503 169078545 /nfs/dbraw/zinc/07/85/45/169078545.db2.gz GKEXFYBGCKYWQI-UHFFFAOYSA-N 1 0 198.245 0.986 20 0 ACADRO FCCN1CCC[NH2+]CC1 79828039 169078704 /nfs/dbraw/zinc/07/87/04/169078704.db2.gz QZPJUPNIVVBDBF-UHFFFAOYSA-N 1 0 146.209 0.251 20 0 ACADRO FCCC[N@@H+]1CCn2ncnc2C1 307551531 169079194 /nfs/dbraw/zinc/07/91/94/169079194.db2.gz POPNZANNZNWGDU-UHFFFAOYSA-N 1 0 184.218 0.453 20 0 ACADRO F[C@H]1CC[N@H+](CCn2cccn2)C1 334698867 169080482 /nfs/dbraw/zinc/08/04/82/169080482.db2.gz FLFXGGAJEGPTQA-VIFPVBQESA-N 1 0 183.230 0.927 20 0 ACADRO Fc1cccc(C2C[NH2+]C2)n1 91362220 169086647 /nfs/dbraw/zinc/08/66/47/169086647.db2.gz STRFWTPXZYRBJD-UHFFFAOYSA-N 1 0 152.172 0.908 20 0 ACADRO Fc1cnc(OC[C@@H]2CC[NH2+]C2)nc1 95072033 169089044 /nfs/dbraw/zinc/08/90/44/169089044.db2.gz XBBJJDLTZUZKIO-SSDOTTSWSA-N 1 0 197.213 0.604 20 0 ACADRO Fc1cnc2c(c1)CC[NH2+]C2 95642439 169089124 /nfs/dbraw/zinc/08/91/24/169089124.db2.gz BDFUYFSIHKQLFU-UHFFFAOYSA-N 1 0 152.172 0.866 20 0 ACADRO Fc1cnc(OC[C@H]2CC[NH2+]C2)nc1 95072034 169089140 /nfs/dbraw/zinc/08/91/40/169089140.db2.gz XBBJJDLTZUZKIO-ZETCQYMHSA-N 1 0 197.213 0.604 20 0 ACADRO Fc1cnc(N[C@@H]2CC[NH2+]C2)nc1 95071973 169089558 /nfs/dbraw/zinc/08/95/58/169089558.db2.gz ONKSYHZKOJXWFP-SSDOTTSWSA-N 1 0 182.202 0.390 20 0 ACADRO Fc1ncccc1C1C[NH2+]C1 95831373 169090168 /nfs/dbraw/zinc/09/01/68/169090168.db2.gz RCNHLGUCVDTSGP-UHFFFAOYSA-N 1 0 152.172 0.908 20 0 ACADRO Fc1ncccc1CN1CC[NH2+]CC1 82896077 169090265 /nfs/dbraw/zinc/09/02/65/169090265.db2.gz PIYOJVASLKOAFT-UHFFFAOYSA-N 1 0 195.241 0.626 20 0 ACADRO CNC(=O)N[C@@H]1CC[N@@H+](C2CC2)C1 136224309 343977578 /nfs/dbraw/zinc/97/75/78/343977578.db2.gz HTVJMASCFXDONC-SSDOTTSWSA-N 1 0 183.255 0.152 20 0 ACADRO Cc1nc(C(=O)N2CC[NH2+]CC2)co1 82637447 168931704 /nfs/dbraw/zinc/93/17/04/168931704.db2.gz WQWYAXSFERJAHT-UHFFFAOYSA-N 1 0 195.222 0.028 20 0 ACADRO [NH3+]C[C@H]1CCN(C(=O)C2CCCC2)C1 50245860 169216577 /nfs/dbraw/zinc/21/65/77/169216577.db2.gz LQJHDJUNVMGIMC-SECBINFHSA-N 1 0 196.294 0.984 20 0 ACADRO [NH3+]C[C@H]1CCN(Cc2cscn2)C1 50247426 169216642 /nfs/dbraw/zinc/21/66/42/169216642.db2.gz XSSVSAULZXPNQL-MRVPVSSYSA-N 1 0 197.307 0.924 20 0 ACADRO [NH3+]C[C@H]1CCN(C(=O)c2ccc[nH]2)C1 50246226 169216703 /nfs/dbraw/zinc/21/67/03/169216703.db2.gz DXYIOKVKQHLXDM-MRVPVSSYSA-N 1 0 193.250 0.436 20 0 ACADRO NC(=[NH2+])C1(N)CCCC1 86456383 169135656 /nfs/dbraw/zinc/13/56/56/169135656.db2.gz FGOWKAABTZTLMP-UHFFFAOYSA-N 1 0 127.191 0.194 20 0 ACADRO NC(=[NH2+])NCc1ccc(O)cc1 40880985 169137256 /nfs/dbraw/zinc/13/72/56/169137256.db2.gz RRJOGGGKSTVZGQ-UHFFFAOYSA-N 1 0 165.196 0.375 20 0 ACADRO NC(=[NH2+])NC[C@H]1Cc2ccccc21 52019815 169137283 /nfs/dbraw/zinc/13/72/83/169137283.db2.gz KZNQRDDPLBBKCZ-MRVPVSSYSA-N 1 0 175.235 0.809 20 0 ACADRO NC(=[NH2+])NC[C@H](O)c1ccccc1 1742342 169137315 /nfs/dbraw/zinc/13/73/15/169137315.db2.gz ILXQCMPIHOQKNL-QMMMGPOBSA-N 1 0 179.223 0.203 20 0 ACADRO NC(=[NH2+])NCCC(F)(F)F 26377359 169137358 /nfs/dbraw/zinc/13/73/58/169137358.db2.gz VBAAIEMNYRQFHW-UHFFFAOYSA-N 1 0 155.123 0.422 20 0 ACADRO NC(=[NH2+])NCCC1=CCCC1 229011318 169137362 /nfs/dbraw/zinc/13/73/62/169137362.db2.gz FCTIXWUOJSBCGL-UHFFFAOYSA-N 1 0 153.229 0.970 20 0 ACADRO NC(=[NH2+])NC[C@H]1CCCCO1 52020324 169137383 /nfs/dbraw/zinc/13/73/83/169137383.db2.gz LAMRREIXBWXJGJ-ZCFIWIBFSA-N 1 0 157.217 0.039 20 0 ACADRO NC(=[NH2+])NCC1=CCCCC1 307587974 169137393 /nfs/dbraw/zinc/13/73/93/169137393.db2.gz VRUMJOBSDHSRGB-UHFFFAOYSA-N 1 0 153.229 0.970 20 0 ACADRO NC(=[NH2+])NC[C@H]1COC2(CCCC2)O1 90225782 169137476 /nfs/dbraw/zinc/13/74/76/169137476.db2.gz YZKLWAIAUOHCEP-ZETCQYMHSA-N 1 0 199.254 0.155 20 0 ACADRO NC(=[NH2+])NCCc1cccc(O)c1 14824269 169137499 /nfs/dbraw/zinc/13/74/99/169137499.db2.gz OZGANZKCVKSMQQ-UHFFFAOYSA-N 1 0 179.223 0.418 20 0 ACADRO NC(=[NH2+])NCC1CCCC1 52019649 169137520 /nfs/dbraw/zinc/13/75/20/169137520.db2.gz GITYJRGVTDRFQG-UHFFFAOYSA-N 1 0 141.218 0.660 20 0 ACADRO NC(=[NH2+])NC[C@@H]1CC=CCC1 307376769 169137563 /nfs/dbraw/zinc/13/75/63/169137563.db2.gz BRXKXXUKTBIEHY-SSDOTTSWSA-N 1 0 153.229 0.826 20 0 ACADRO NC(=[NH2+])NCCc1ccc(O)cc1 2020049 169137580 /nfs/dbraw/zinc/13/75/80/169137580.db2.gz AQVMAAVRRJTLMJ-UHFFFAOYSA-N 1 0 179.223 0.418 20 0 ACADRO NC(=[NH2+])NC[C@@H]1CCCCO1 52020323 169137675 /nfs/dbraw/zinc/13/76/75/169137675.db2.gz LAMRREIXBWXJGJ-LURJTMIESA-N 1 0 157.217 0.039 20 0 ACADRO NC(=[NH2+])NCCc1ccco1 52020099 169137689 /nfs/dbraw/zinc/13/76/89/169137689.db2.gz GIAZUCJQUOZQLR-UHFFFAOYSA-N 1 0 153.185 0.305 20 0 ACADRO NC(=[NH2+])NCc1cccc2c1OCO2 52020214 169137806 /nfs/dbraw/zinc/13/78/06/169137806.db2.gz AOKKXIXNVKAMPO-UHFFFAOYSA-N 1 0 193.206 0.398 20 0 ACADRO NC(=[NH2+])Cn1ccc(C(F)(F)F)n1 43298659 169138018 /nfs/dbraw/zinc/13/80/18/169138018.db2.gz GGUABARTLPSLDQ-UHFFFAOYSA-N 1 0 192.144 0.838 20 0 ACADRO NC(=[NH2+])NCc1cc(F)ccc1F 82452178 169138058 /nfs/dbraw/zinc/13/80/58/169138058.db2.gz ZQAMIPUAYIXNAY-UHFFFAOYSA-N 1 0 185.177 0.948 20 0 ACADRO NC(=[NH2+])NCCCCn1ccnc1 52035838 169138086 /nfs/dbraw/zinc/13/80/86/169138086.db2.gz AQRKPNHLFKOAGK-UHFFFAOYSA-N 1 0 181.243 0.146 20 0 ACADRO NC(=[NH2+])NC[C@@H]1COC2(CCCC2)O1 90225783 169138286 /nfs/dbraw/zinc/13/82/86/169138286.db2.gz YZKLWAIAUOHCEP-SSDOTTSWSA-N 1 0 199.254 0.155 20 0 ACADRO NC(=[NH2+])NCCc1ccncc1 52019851 169138329 /nfs/dbraw/zinc/13/83/29/169138329.db2.gz CPCLSTYMYIGKFR-UHFFFAOYSA-N 1 0 164.212 0.107 20 0 ACADRO NC(=[NH2+])NCCc1cccc(F)c1 28644601 169138358 /nfs/dbraw/zinc/13/83/58/169138358.db2.gz PMROCGCSNRKECZ-UHFFFAOYSA-N 1 0 181.214 0.851 20 0 ACADRO NC(=[NH2+])NC[C@@H](O)c1ccccc1 2014236 169138379 /nfs/dbraw/zinc/13/83/79/169138379.db2.gz ILXQCMPIHOQKNL-MRVPVSSYSA-N 1 0 179.223 0.203 20 0 ACADRO NC(=[NH2+])NC[C@H]1CC=CCC1 307376770 169138434 /nfs/dbraw/zinc/13/84/34/169138434.db2.gz BRXKXXUKTBIEHY-ZETCQYMHSA-N 1 0 153.229 0.826 20 0 ACADRO NC(=[NH2+])NC[C@@H]1Cc2ccccc21 52019819 169138493 /nfs/dbraw/zinc/13/84/93/169138493.db2.gz KZNQRDDPLBBKCZ-QMMMGPOBSA-N 1 0 175.235 0.809 20 0 ACADRO NC(=[NH2+])NCCCC(F)(F)F 90584789 169138527 /nfs/dbraw/zinc/13/85/27/169138527.db2.gz YJBONAUXKNXNTQ-UHFFFAOYSA-N 1 0 169.150 0.812 20 0 ACADRO NC(=[NH2+])[C@H]1CCC[C@H]1[NH3+] 86456431 169139238 /nfs/dbraw/zinc/13/92/38/169139238.db2.gz VRENIHDHNCMYNP-CRCLSJGQSA-N 1 0 127.191 0.050 20 0 ACADRO NC(=[NH2+])N[C@@H]1CC12CCCC2 306643563 169139653 /nfs/dbraw/zinc/13/96/53/169139653.db2.gz XBCAUJMILAMIPP-ZCFIWIBFSA-N 1 0 153.229 0.802 20 0 ACADRO NC(=[NH2+])[C@H]1CCC[C@@H]1[NH3+] 101640291 169139959 /nfs/dbraw/zinc/13/99/59/169139959.db2.gz VRENIHDHNCMYNP-WHFBIAKZSA-N 1 0 127.191 0.050 20 0 ACADRO NC(=[NH2+])N[C@H]1CC12CCCC2 306643562 169140070 /nfs/dbraw/zinc/14/00/70/169140070.db2.gz XBCAUJMILAMIPP-LURJTMIESA-N 1 0 153.229 0.802 20 0 ACADRO NC(=[NH2+])c1ccc2ncccc2n1 67173617 169140670 /nfs/dbraw/zinc/14/06/70/169140670.db2.gz TVWHWFXZTDPSAC-UHFFFAOYSA-N 1 0 172.191 0.914 20 0 ACADRO [NH2+]=C(NCCCO)NC1CCCC1 52046998 169140906 /nfs/dbraw/zinc/14/09/06/169140906.db2.gz QXHYZMMZZPLHSW-UHFFFAOYSA-N 1 0 185.271 0.425 20 0 ACADRO [NH2+]=C(NCCO)Nc1ccccc1 50285677 169141124 /nfs/dbraw/zinc/14/11/24/169141124.db2.gz BEVPRDBQJHZFJI-UHFFFAOYSA-N 1 0 179.223 0.615 20 0 ACADRO NC(=[NH2+])c1c[nH]nc1C(F)(F)F 75893315 169141627 /nfs/dbraw/zinc/14/16/27/169141627.db2.gz SNKYWXFPESUXSY-UHFFFAOYSA-N 1 0 178.117 0.713 20 0 ACADRO NC(=[NH2+])c1nccc2ncccc12 67173615 169141763 /nfs/dbraw/zinc/14/17/63/169141763.db2.gz MDSBQQZPBYJDPS-UHFFFAOYSA-N 1 0 172.191 0.914 20 0 ACADRO NC(=[NH2+])c1ccnc(F)c1 261507044 169141821 /nfs/dbraw/zinc/14/18/21/169141821.db2.gz DRVGVQDZADLEKB-UHFFFAOYSA-N 1 0 139.133 0.505 20 0 ACADRO NC(=[NH2+])c1cnc(C(F)(F)F)nc1 75847709 169141882 /nfs/dbraw/zinc/14/18/82/169141882.db2.gz ULHYWOOUAZBTKE-UHFFFAOYSA-N 1 0 190.128 0.779 20 0 ACADRO NC(=[NH2+])c1ncc2ccccn12 75847778 169141891 /nfs/dbraw/zinc/14/18/91/169141891.db2.gz BFFKTIVFKAGPHW-UHFFFAOYSA-N 1 0 160.180 0.618 20 0 ACADRO [NH2+]=C(NC1CC1)N1CCSCC1 52037280 169142008 /nfs/dbraw/zinc/14/20/08/169142008.db2.gz QDAFOANJHCJIDJ-UHFFFAOYSA-N 1 0 185.296 0.722 20 0 ACADRO [NH2+]=C(NCC1CC1)NC1CC1 52040778 169142035 /nfs/dbraw/zinc/14/20/35/169142035.db2.gz WUUCUOXKQGLZID-UHFFFAOYSA-N 1 0 153.229 0.673 20 0 ACADRO NC(=[NH2+])c1ccc2cccnc2n1 67173612 169142129 /nfs/dbraw/zinc/14/21/29/169142129.db2.gz QUSFQAHFXFWAJZ-UHFFFAOYSA-N 1 0 172.191 0.914 20 0 ACADRO Nc1ccc(C(=[NH2+])NO)cc1F 75848064 169142372 /nfs/dbraw/zinc/14/23/72/169142372.db2.gz VXTVLIXLQXWULQ-UHFFFAOYSA-N 1 0 169.159 0.712 20 0 ACADRO N=C(NO)c1cccn2ccnc12 89201476 169142890 /nfs/dbraw/zinc/14/28/90/169142890.db2.gz HCZYIWRXSXWOKR-UHFFFAOYSA-N 1 0 176.179 0.638 20 0 ACADRO NC(=O)[C@H]1CCCN1Cc1cc[nH]n1 335935496 169143460 /nfs/dbraw/zinc/14/34/60/169143460.db2.gz FNKXPCLHGAIXNR-MRVPVSSYSA-N 1 0 194.238 0.909 20 0 ACADRO NC(=O)[C@@H]1CCCN1Cc1cc[nH]n1 335935497 169143703 /nfs/dbraw/zinc/14/37/03/169143703.db2.gz FNKXPCLHGAIXNR-QMMMGPOBSA-N 1 0 194.238 0.909 20 0 ACADRO N=C1NC(=[NH2+])c2ccc(N)cc21 95829370 169144027 /nfs/dbraw/zinc/14/40/27/169144027.db2.gz OYBGIZAJPJRUQT-UHFFFAOYSA-N 1 0 160.180 0.313 20 0 ACADRO [NH3+]C[C@H]1CN(C/C=C/Cl)CCO1 82636541 169216798 /nfs/dbraw/zinc/21/67/98/169216798.db2.gz QBTDHUILPCNRKV-CMLYIYFCSA-N 1 0 190.674 0.398 20 0 ACADRO NC(=O)C1([NH2+]CC2CC2)CCCC1 37947097 169145926 /nfs/dbraw/zinc/14/59/26/169145926.db2.gz PQUJUZMEQHSOMK-UHFFFAOYSA-N 1 0 182.267 0.784 20 0 ACADRO NC(=O)C1([NH2+][C@H]2CCSC2)CC1 306892048 169146069 /nfs/dbraw/zinc/14/60/69/169146069.db2.gz XDDSIKOOMMDBQL-LURJTMIESA-N 1 0 186.280 0.099 20 0 ACADRO NC(=O)C1([NH2+][C@H]2C=CCCC2)CC1 307516423 169146255 /nfs/dbraw/zinc/14/62/55/169146255.db2.gz GYMYTCGJJRXIMO-QMMMGPOBSA-N 1 0 180.251 0.703 20 0 ACADRO NC(=O)C1([NH2+]C2CCCCC2)CC1 230973945 169146440 /nfs/dbraw/zinc/14/64/40/169146440.db2.gz BEVDWOVVYMZZLM-UHFFFAOYSA-N 1 0 182.267 0.927 20 0 ACADRO NC(=O)C1([NH2+]CC2CC2)CCOCC1 37947212 169146478 /nfs/dbraw/zinc/14/64/78/169146478.db2.gz ZMJDSWXKYHZKOG-UHFFFAOYSA-N 1 0 198.266 0.021 20 0 ACADRO NC(=O)C1([NH2+][C@@H]2CCSC2)CC1 306892049 169146682 /nfs/dbraw/zinc/14/66/82/169146682.db2.gz XDDSIKOOMMDBQL-ZCFIWIBFSA-N 1 0 186.280 0.099 20 0 ACADRO NC(=O)C1([NH2+][C@@H]2C=CCCC2)CC1 307516421 169146909 /nfs/dbraw/zinc/14/69/09/169146909.db2.gz GYMYTCGJJRXIMO-MRVPVSSYSA-N 1 0 180.251 0.703 20 0 ACADRO NC(=O)C12CCC[NH+]1CCC2 306261775 169148373 /nfs/dbraw/zinc/14/83/73/169148373.db2.gz 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[NH3+]CCN1CCCC2(CCOCC2)C1 306932012 169186839 /nfs/dbraw/zinc/18/68/39/169186839.db2.gz CGQCJPSNMXJCPL-UHFFFAOYSA-N 1 0 198.310 0.838 20 0 ACADRO [NH3+]CCN1CCC2(CCOCC2)C1 95077571 169186905 /nfs/dbraw/zinc/18/69/05/169186905.db2.gz ZLKOUSWQYDFHBD-UHFFFAOYSA-N 1 0 184.283 0.448 20 0 ACADRO [NH3+]CCN1CCC(CCO)CC1 20160697 169186950 /nfs/dbraw/zinc/18/69/50/169186950.db2.gz UDVZYWFKJTYNGZ-UHFFFAOYSA-N 1 0 172.272 0.040 20 0 ACADRO [NH3+]CCN1CCCSCC1 42443319 169186968 /nfs/dbraw/zinc/18/69/68/169186968.db2.gz BJKKOCDIYRQMJO-UHFFFAOYSA-N 1 0 160.286 0.384 20 0 ACADRO [NH3+]CCCn1c(=O)[nH]c2cccnc21 75946373 169187143 /nfs/dbraw/zinc/18/71/43/169187143.db2.gz JPCGCVWZKQPFHL-UHFFFAOYSA-N 1 0 192.222 0.073 20 0 ACADRO [NH3+]CCCn1cc(F)ccc1=O 57832353 169187325 /nfs/dbraw/zinc/18/73/25/169187325.db2.gz DNRXCAWVOMUNFW-UHFFFAOYSA-N 1 0 170.187 0.336 20 0 ACADRO [NH3+]CCN1CCC[C@@H]1c1ncc[nH]1 335394295 169187474 /nfs/dbraw/zinc/18/74/74/169187474.db2.gz GZDDSWKDPPYCKP-MRVPVSSYSA-N 1 0 180.255 0.505 20 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ZRFBFZHTJDVCLG-UHFFFAOYSA-N 1 0 199.298 0.967 20 0 ACADRO [NH3+]CCNC(=O)N1CC[C@@H]2CCC[C@H]21 335298063 169187898 /nfs/dbraw/zinc/18/78/98/169187898.db2.gz ZYJFFGRENKICRH-DTWKUNHWSA-N 1 0 197.282 0.529 20 0 ACADRO [NH3+]CCNC(=O)N1CC(C2CCC2)C1 335296113 169187919 /nfs/dbraw/zinc/18/79/19/169187919.db2.gz RWONRVPFLYLTLM-UHFFFAOYSA-N 1 0 197.282 0.387 20 0 ACADRO [NH3+]CCNC(=O)N1CC[C@H]2CCC[C@@H]21 335298053 169187921 /nfs/dbraw/zinc/18/79/21/169187921.db2.gz ZYJFFGRENKICRH-BDAKNGLRSA-N 1 0 197.282 0.529 20 0 ACADRO [NH3+]CCN1CCO[C@@H]2CCC[C@H]21 43424301 169187940 /nfs/dbraw/zinc/18/79/40/169187940.db2.gz RZCYBMDSZIONRA-RKDXNWHRSA-N 1 0 170.256 0.198 20 0 ACADRO [NH3+]CCNC(=O)N1CC[C@H](C2CC2)C1 335296102 169187955 /nfs/dbraw/zinc/18/79/55/169187955.db2.gz RKWVXXJABOYZSU-VIFPVBQESA-N 1 0 197.282 0.387 20 0 ACADRO [NH3+]CCN1CCO[C@H]2CCC[C@H]21 43424303 169187962 /nfs/dbraw/zinc/18/79/62/169187962.db2.gz RZCYBMDSZIONRA-BDAKNGLRSA-N 1 0 170.256 0.198 20 0 ACADRO [NH3+]CCNC(=O)c1ccc(Cl)nc1 40808662 169187978 /nfs/dbraw/zinc/18/79/78/169187978.db2.gz VSEBLDCHJLVTND-UHFFFAOYSA-N 1 0 199.641 0.424 20 0 ACADRO [NH3+]CCN1CC[C@@H](C(F)(F)F)C1 82874746 169187983 /nfs/dbraw/zinc/18/79/83/169187983.db2.gz PPGHOFXANVOGJB-ZCFIWIBFSA-N 1 0 182.189 0.829 20 0 ACADRO [NH3+]CCNC(=O)N[C@@H]1C=CCCC1 335605191 169187993 /nfs/dbraw/zinc/18/79/93/169187993.db2.gz HSLSRCQFFXFHNO-MRVPVSSYSA-N 1 0 183.255 0.353 20 0 ACADRO [NH3+]CCNC(=O)N[C@H]1CC=CCC1 335296312 169188020 /nfs/dbraw/zinc/18/80/20/169188020.db2.gz MIBFGSBRPKLJOS-QMMMGPOBSA-N 1 0 183.255 0.353 20 0 ACADRO [NH3+]CCNC(=O)[C@H]1CC=CCC1 37902489 169188029 /nfs/dbraw/zinc/18/80/29/169188029.db2.gz QLKHNGVGOSJQSG-QMMMGPOBSA-N 1 0 168.240 0.418 20 0 ACADRO [NH3+]CCN1CC[C@@H](c2cccnc2)C1 82890496 169188088 /nfs/dbraw/zinc/18/80/88/169188088.db2.gz ZHKFLKMQOMKALF-LLVKDONJSA-N 1 0 191.278 0.830 20 0 ACADRO [NH3+]CCNC(=O)COC1CCCC1 40605679 169188153 /nfs/dbraw/zinc/18/81/53/169188153.db2.gz CURIBIFHDMDDLD-UHFFFAOYSA-N 1 0 186.255 0.021 20 0 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169188617 /nfs/dbraw/zinc/18/86/17/169188617.db2.gz ILJTUBJOJVDQCW-UHFFFAOYSA-N 1 0 192.262 0.694 20 0 ACADRO [NH3+]CCNC(=O)NC1CCCC1 41168464 169188626 /nfs/dbraw/zinc/18/86/26/169188626.db2.gz RJBROTYQNQLZQN-UHFFFAOYSA-N 1 0 171.244 0.187 20 0 ACADRO [NH3+]CCNC(=O)c1ccc(Cl)o1 37902415 169188651 /nfs/dbraw/zinc/18/86/51/169188651.db2.gz FSOFIRKFBIARLG-UHFFFAOYSA-N 1 0 188.614 0.622 20 0 ACADRO [NH3+]CCNC(=O)N1CCCCCC1 41203245 169188672 /nfs/dbraw/zinc/18/86/72/169188672.db2.gz NOQBTPJIDGGVOS-UHFFFAOYSA-N 1 0 185.271 0.531 20 0 ACADRO [NH3+]CCNC(=O)c1cc(Cl)ccn1 34157137 169188715 /nfs/dbraw/zinc/18/87/15/169188715.db2.gz NLDBKFFJLPUJIY-UHFFFAOYSA-N 1 0 199.641 0.424 20 0 ACADRO [NH3+]CCN1CC[C@H](C(F)(F)F)C1 82874747 169188732 /nfs/dbraw/zinc/18/87/32/169188732.db2.gz PPGHOFXANVOGJB-LURJTMIESA-N 1 0 182.189 0.829 20 0 ACADRO [NH3+]CCNC(=O)Cc1ccccc1F 22220321 169188738 /nfs/dbraw/zinc/18/87/38/169188738.db2.gz VMRSNYJFAGHVOW-UHFFFAOYSA-N 1 0 196.225 0.443 20 0 ACADRO [NH3+]CCNC(=O)N1CC[C@@H]2CCC[C@@H]21 335298068 169188802 /nfs/dbraw/zinc/18/88/02/169188802.db2.gz ZYJFFGRENKICRH-IUCAKERBSA-N 1 0 197.282 0.529 20 0 ACADRO [NH3+]CCN1CC[C@@]2(CCOC2)C1 306526084 169188834 /nfs/dbraw/zinc/18/88/34/169188834.db2.gz SPXTWNMAJYKTMS-SECBINFHSA-N 1 0 170.256 0.058 20 0 ACADRO [NH3+]CCNC(=O)N1C[C@H]2CCC[C@H]2C1 335293930 169188882 /nfs/dbraw/zinc/18/88/82/169188882.db2.gz IMYSYCHOYQDQID-DTORHVGOSA-N 1 0 197.282 0.387 20 0 ACADRO [NH3+]CCNC(=O)Cc1cccc(O)c1 42304723 169188897 /nfs/dbraw/zinc/18/88/97/169188897.db2.gz VLJZFOGPYMJENQ-UHFFFAOYSA-N 1 0 194.234 0.010 20 0 ACADRO [NH3+]CCNC(=O)N1CC[C@H]2CCC[C@H]21 335298073 169188972 /nfs/dbraw/zinc/18/89/72/169188972.db2.gz ZYJFFGRENKICRH-RKDXNWHRSA-N 1 0 197.282 0.529 20 0 ACADRO [NH3+]CCNC(=O)N[C@@H]1CC=CCC1 335296311 169188986 /nfs/dbraw/zinc/18/89/86/169188986.db2.gz MIBFGSBRPKLJOS-MRVPVSSYSA-N 1 0 183.255 0.353 20 0 ACADRO [NH3+]CCNC(=O)[C@]12CCC[C@H]1C2 335382256 169188996 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169221077 /nfs/dbraw/zinc/22/10/77/169221077.db2.gz FRGNYBFHITUCOU-UHFFFAOYSA-N 1 0 157.604 0.776 20 0 ACADRO [NH3+]Cc1cc2cccnc2[nH]c1=O 82634140 169221806 /nfs/dbraw/zinc/22/18/06/169221806.db2.gz CVWWJWNTEYSSJQ-UHFFFAOYSA-N 1 0 175.191 0.382 20 0 ACADRO [NH3+]Cc1ccc(CO)cn1 39050303 169221880 /nfs/dbraw/zinc/22/18/80/169221880.db2.gz GNSCYCNQOANMTI-UHFFFAOYSA-N 1 0 138.170 0.033 20 0 in-vitro ACADRO [NH3+]Cc1ccc(C(=O)NC2CC2)o1 11627992 169222063 /nfs/dbraw/zinc/22/20/63/169222063.db2.gz YDFIMNBGRYGVFZ-UHFFFAOYSA-N 1 0 180.207 0.631 20 0 ACADRO [NH3+]Cc1ccc(-c2cncnc2)nc1 215688073 169222344 /nfs/dbraw/zinc/22/23/44/169222344.db2.gz UPZFFBUSTQBJGV-UHFFFAOYSA-N 1 0 186.218 0.997 20 0 ACADRO [NH3+]Cc1ccc(=O)n(CC2CC2)c1 82634594 169222743 /nfs/dbraw/zinc/22/27/43/169222743.db2.gz VIGLQRRIHHZKSM-UHFFFAOYSA-N 1 0 178.235 0.717 20 0 ACADRO [NH3+]Cc1ccc(-n2cnnc2)cc1 36532688 169222773 /nfs/dbraw/zinc/22/27/73/169222773.db2.gz DEVKNJWBROCLCV-UHFFFAOYSA-N 1 0 174.207 0.726 20 0 ACADRO 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189.222 0.180 20 0 ACADRO [NH3+]Cc1c[nH]nc1-c1ccncc1 74309164 169225767 /nfs/dbraw/zinc/22/57/67/169225767.db2.gz BXDQHPYKWDXYOS-UHFFFAOYSA-N 1 0 174.207 0.930 20 0 ACADRO [NH3+]Cc1cn(CC(F)(F)F)nn1 50224575 169226018 /nfs/dbraw/zinc/22/60/18/169226018.db2.gz KDLJUVBFXJHBSO-UHFFFAOYSA-N 1 0 180.133 0.299 20 0 ACADRO [NH3+]Cc1cn(C[C@H]2CCCCO2)nn1 50224419 169226061 /nfs/dbraw/zinc/22/60/61/169226061.db2.gz YJWMOMJLYJBRSE-SECBINFHSA-N 1 0 196.254 0.306 20 0 ACADRO [NH3+]Cc1ccnc(-c2cncnc2)c1 215688139 169226143 /nfs/dbraw/zinc/22/61/43/169226143.db2.gz XHGRZGVRBAZMEI-UHFFFAOYSA-N 1 0 186.218 0.997 20 0 ACADRO [NH3+]Cc1ccnc(C2CC2)n1 54791067 169226168 /nfs/dbraw/zinc/22/61/68/169226168.db2.gz KUXJWTUSXJJOLO-UHFFFAOYSA-N 1 0 149.197 0.813 20 0 ACADRO [NH3+]Cc1cn(CC2CC2)nn1 50224427 169226173 /nfs/dbraw/zinc/22/61/73/169226173.db2.gz KELKBKXPSNKQRJ-UHFFFAOYSA-N 1 0 152.201 0.147 20 0 ACADRO [NH3+]Cc1cnc(-c2cccnc2)nc1 35323110 169226305 /nfs/dbraw/zinc/22/63/05/169226305.db2.gz NOQVIWWDGLEVQQ-UHFFFAOYSA-N 1 0 186.218 0.997 20 0 ACADRO [NH3+]Cc1cn(CC2CCOCC2)nn1 52175506 169226319 /nfs/dbraw/zinc/22/63/19/169226319.db2.gz SWMQIZUBEWCTSR-UHFFFAOYSA-N 1 0 196.254 0.163 20 0 ACADRO [NH3+]Cc1cccn(C2CC2)c1=O 62171195 169226395 /nfs/dbraw/zinc/22/63/95/169226395.db2.gz UGIQPDVITGHFMF-UHFFFAOYSA-N 1 0 164.208 0.642 20 0 ACADRO [NH3+]Cc1cn(Cc2cccnc2)nn1 50224573 169226420 /nfs/dbraw/zinc/22/64/20/169226420.db2.gz SZHDWUWHLHXGRR-UHFFFAOYSA-N 1 0 189.222 0.180 20 0 ACADRO [NH3+]Cc1cncc(-c2cncnc2)c1 82635874 169226591 /nfs/dbraw/zinc/22/65/91/169226591.db2.gz JUYSHUDZQGNSJT-UHFFFAOYSA-N 1 0 186.218 0.997 20 0 ACADRO [NH3+]Cc1cncc(-c2ncccn2)c1 91351660 169226642 /nfs/dbraw/zinc/22/66/42/169226642.db2.gz QOJMHZSUYPKBAC-UHFFFAOYSA-N 1 0 186.218 0.997 20 0 ACADRO [NH3+]Cc1cnn(C[C@H]2CCCCO2)c1 54716781 169226652 /nfs/dbraw/zinc/22/66/52/169226652.db2.gz MOWFZTDVHHPWGW-SNVBAGLBSA-N 1 0 195.266 0.911 20 0 ACADRO [NH3+]Cc1cnc2c(c1)CCN2 35570185 169226688 /nfs/dbraw/zinc/22/66/88/169226688.db2.gz GIXSAEKHVBJLRY-UHFFFAOYSA-N 1 0 149.197 0.508 20 0 in-vitro ACADRO [NH3+]Cc1cnn(C[C@@H]2CCOC2)c1 54716805 169226762 /nfs/dbraw/zinc/22/67/62/169226762.db2.gz PWEUHOLIRNRPCE-QMMMGPOBSA-N 1 0 181.239 0.378 20 0 ACADRO [NH3+]Cc1cnn2c1NCCC2 24426005 169226832 /nfs/dbraw/zinc/22/68/32/169226832.db2.gz UYEZZVFQLJFXSF-UHFFFAOYSA-N 1 0 152.201 0.157 20 0 ACADRO [NH3+]Cc1cnn(C[C@@H]2CCCCO2)c1 54716780 169226838 /nfs/dbraw/zinc/22/68/38/169226838.db2.gz MOWFZTDVHHPWGW-JTQLQIEISA-N 1 0 195.266 0.911 20 0 ACADRO Nc1ncc(C[NH3+])c(C(F)(F)F)n1 82636705 169226863 /nfs/dbraw/zinc/22/68/63/169226863.db2.gz IZDXGXBLPREWJU-UHFFFAOYSA-N 1 0 192.144 0.536 20 0 ACADRO [NH3+]Cc1cncc(-c2ccnnc2)c1 91351654 169226913 /nfs/dbraw/zinc/22/69/13/169226913.db2.gz HYSYHHUCAHVUDU-UHFFFAOYSA-N 1 0 186.218 0.997 20 0 ACADRO [NH3+]Cc1cnn(CC2CC2)c1 54716786 169226967 /nfs/dbraw/zinc/22/69/67/169226967.db2.gz POWWQFFCQPNZHM-UHFFFAOYSA-N 1 0 151.213 0.752 20 0 ACADRO [NH3+]Cc1cnn(C[C@H]2CCCO2)c1 54716757 169227043 /nfs/dbraw/zinc/22/70/43/169227043.db2.gz VEEZFQCDRGDCEH-SECBINFHSA-N 1 0 181.239 0.521 20 0 ACADRO [NH3+]Cc1cnn(-c2cnccn2)c1 82634148 169227109 /nfs/dbraw/zinc/22/71/09/169227109.db2.gz NHMZAZBKALRQJC-UHFFFAOYSA-N 1 0 175.195 0.121 20 0 ACADRO [NH3+]Cc1cnc2[nH]cnc2c1 26460417 169227157 /nfs/dbraw/zinc/22/71/57/169227157.db2.gz MEWAEQZMKCHYPB-UHFFFAOYSA-N 1 0 148.169 0.417 20 0 ACADRO [NH3+]Cc1cncc(-c2cccnn2)c1 91351650 169227330 /nfs/dbraw/zinc/22/73/30/169227330.db2.gz RZJPQOHZXZWTFX-UHFFFAOYSA-N 1 0 186.218 0.997 20 0 ACADRO [NH3+]Cc1cnn(CC2CCOCC2)c1 54716798 169227478 /nfs/dbraw/zinc/22/74/78/169227478.db2.gz WFBDRTQGGZZHPO-UHFFFAOYSA-N 1 0 195.266 0.768 20 0 ACADRO [NH3+]Cc1cnn(-c2ncccn2)c1 35728335 169227529 /nfs/dbraw/zinc/22/75/29/169227529.db2.gz IXVCCRJTOPNSGS-UHFFFAOYSA-N 1 0 175.195 0.121 20 0 ACADRO [NH3+]Cc1cnn2cc[nH]c12 82823274 169227635 /nfs/dbraw/zinc/22/76/35/169227635.db2.gz IBQZARLKCZFNLJ-UHFFFAOYSA-N 1 0 136.158 0.121 20 0 ACADRO [NH3+]Cc1cncc(-c2cnccn2)c1 91351648 169227637 /nfs/dbraw/zinc/22/76/37/169227637.db2.gz JNOSJTXASARJEP-UHFFFAOYSA-N 1 0 186.218 0.997 20 0 ACADRO [NH3+]Cc1cnn(C[C@@H]2CCCO2)c1 54716756 169227702 /nfs/dbraw/zinc/22/77/02/169227702.db2.gz VEEZFQCDRGDCEH-VIFPVBQESA-N 1 0 181.239 0.521 20 0 ACADRO [NH3+]Cc1cnn(C[C@H]2CCOC2)c1 54716806 169227803 /nfs/dbraw/zinc/22/78/03/169227803.db2.gz PWEUHOLIRNRPCE-MRVPVSSYSA-N 1 0 181.239 0.378 20 0 ACADRO [NH3+]Cc1cnc2sccn12 82407302 169227893 /nfs/dbraw/zinc/22/78/93/169227893.db2.gz KKXVXXAFXMPTMT-UHFFFAOYSA-N 1 0 153.210 0.855 20 0 in-vitro ACADRO [NH3+]Cc1cnn2ncccc12 24728211 169227973 /nfs/dbraw/zinc/22/79/73/169227973.db2.gz UWSXVXNBKMPKKU-UHFFFAOYSA-N 1 0 148.169 0.188 20 0 ACADRO Nc1ncc(Cl)nc1C[NH3+] 91297104 169228769 /nfs/dbraw/zinc/22/87/69/169228769.db2.gz YLBRJIYQWLEQBI-UHFFFAOYSA-N 1 0 158.592 0.171 20 0 ACADRO [NH3+]Cc1nc(C2CC2)cc(=O)[nH]1 71009124 169229085 /nfs/dbraw/zinc/22/90/85/169229085.db2.gz FNWAUXRADAUWPZ-UHFFFAOYSA-N 1 0 165.196 0.106 20 0 ACADRO [NH3+]Cc1nc(-c2cccnc2)c[nH]1 36870944 169229947 /nfs/dbraw/zinc/22/99/47/169229947.db2.gz YDMVDHKXOFDGEK-UHFFFAOYSA-N 1 0 174.207 0.930 20 0 ACADRO [NH3+]Cc1nccn1C[C@@H]1CCCO1 53338513 169230349 /nfs/dbraw/zinc/23/03/49/169230349.db2.gz QHEAPXIODPMJAG-QMMMGPOBSA-N 1 0 181.239 0.521 20 0 ACADRO [NH3+]Cc1nccc(C2CC2)n1 70951638 169230731 /nfs/dbraw/zinc/23/07/31/169230731.db2.gz XFOHQQWTJFRLEH-UHFFFAOYSA-N 1 0 149.197 0.813 20 0 ACADRO [NH3+]Cc1ncncc1Br 82636064 169230815 /nfs/dbraw/zinc/23/08/15/169230815.db2.gz OZKWXYDRPCBHPP-UHFFFAOYSA-N 1 0 188.028 0.698 20 0 ACADRO [NH3+]Cc1nccn1CC1CCOCC1 52174724 169230878 /nfs/dbraw/zinc/23/08/78/169230878.db2.gz XPNLIIWGCJVOKK-UHFFFAOYSA-N 1 0 195.266 0.768 20 0 ACADRO [NH3+]Cc1nccnc1-c1ccncc1 77272798 169230898 /nfs/dbraw/zinc/23/08/98/169230898.db2.gz WJWINMDSXUTQFD-UHFFFAOYSA-N 1 0 186.218 0.997 20 0 ACADRO [NH3+]Cc1nccn1Cc1ccno1 60280961 169230911 /nfs/dbraw/zinc/23/09/11/169230911.db2.gz ZMSCFZTZOFYHHB-UHFFFAOYSA-N 1 0 178.195 0.378 20 0 ACADRO [NH3+]Cc1nc(-c2cc[nH]c2)c[nH]1 71495688 169230913 /nfs/dbraw/zinc/23/09/13/169230913.db2.gz CHCCZZWQSIOUKA-UHFFFAOYSA-N 1 0 162.196 0.864 20 0 ACADRO [NH3+]Cc1nccn1C[C@H]1CCCO1 53338516 169230963 /nfs/dbraw/zinc/23/09/63/169230963.db2.gz QHEAPXIODPMJAG-MRVPVSSYSA-N 1 0 181.239 0.521 20 0 ACADRO [NH3+]Cc1nccnc1NC1CC1 54378190 169231585 /nfs/dbraw/zinc/23/15/85/169231585.db2.gz PJVDMKUMZZKUPM-UHFFFAOYSA-N 1 0 164.212 0.510 20 0 ACADRO [NH3+]Cc1nccn1Cc1cscn1 60280966 169231641 /nfs/dbraw/zinc/23/16/41/169231641.db2.gz POTIFPXBBYWLDY-UHFFFAOYSA-N 1 0 194.263 0.847 20 0 ACADRO [NH3+]Cc1nc(-c2ccncc2)c[nH]1 36870917 169231694 /nfs/dbraw/zinc/23/16/94/169231694.db2.gz FHJSIWILDMZEDL-UHFFFAOYSA-N 1 0 174.207 0.930 20 0 ACADRO [NH3+]Cc1nccnc1-c1cccnc1 77272793 169231855 /nfs/dbraw/zinc/23/18/55/169231855.db2.gz ZVXQXJIYSYDBRE-UHFFFAOYSA-N 1 0 186.218 0.997 20 0 ACADRO [NH3+]Cc1nc2cc(F)cnc2[nH]1 74326839 169231936 /nfs/dbraw/zinc/23/19/36/169231936.db2.gz CDSUDVNVPOBGRK-UHFFFAOYSA-N 1 0 166.159 0.556 20 0 ACADRO [NH3+]Cc1nnnn1CC1CCCC1 54745207 169232151 /nfs/dbraw/zinc/23/21/51/169232151.db2.gz SGLMYVMLROIOCD-UHFFFAOYSA-N 1 0 181.243 0.322 20 0 ACADRO [NH3+]Cc1nnnn1CC1CCCCC1 54745198 169232157 /nfs/dbraw/zinc/23/21/57/169232157.db2.gz XSZBBELVOYTHCY-UHFFFAOYSA-N 1 0 195.270 0.712 20 0 ACADRO [NH3+]Cc1nnnn1CCC1CCCC1 54746294 169232517 /nfs/dbraw/zinc/23/25/17/169232517.db2.gz TXVSSHKOFSJBEY-UHFFFAOYSA-N 1 0 195.270 0.712 20 0 ACADRO [NH3+]Cc1noc2c1CCC2 20270521 169233072 /nfs/dbraw/zinc/23/30/72/169233072.db2.gz PJFFBGJVMFCXRX-UHFFFAOYSA-N 1 0 138.170 0.622 20 0 ACADRO NN1CC[NH+](C2CCCCC2)CC1 98180642 169233916 /nfs/dbraw/zinc/23/39/16/169233916.db2.gz KLAFGNZLJAZPOS-UHFFFAOYSA-N 1 0 183.299 0.810 20 0 ACADRO NNC1C[C@@H]2CC[C@H](C1)[N@@H+]2CC1CC1 38343365 169236506 /nfs/dbraw/zinc/23/65/06/169236506.db2.gz UHFWPJJDOXGJEN-FGWVZKOKSA-N 1 0 195.310 0.855 20 0 ACADRO NNC1C[C@@H]2CC[C@H](C1)[N@@H+]2C1CC1 38343364 169236719 /nfs/dbraw/zinc/23/67/19/169236719.db2.gz ZETVMOJTJWKTRD-RSMPGPOFSA-N 1 0 181.283 0.608 20 0 in-vitro ACADRO NNC1CC[NH+](C2CC2)CC1 73653343 169236956 /nfs/dbraw/zinc/23/69/56/169236956.db2.gz PSKGYNIHPNRALY-UHFFFAOYSA-N 1 0 155.245 0.077 20 0 ACADRO NNc1ccc(-c2ccncc2)n[nH+]1 39383536 169237334 /nfs/dbraw/zinc/23/73/34/169237334.db2.gz PJUHHAGRESHDHV-UHFFFAOYSA-N 1 0 187.206 0.824 20 0 ACADRO NNc1ccc(Cl)c(CO)[nH+]1 61639804 169237700 /nfs/dbraw/zinc/23/77/00/169237700.db2.gz JBXRGLNMGLXTJD-UHFFFAOYSA-N 1 0 173.603 0.513 20 0 in-vitro ACADRO NNc1nc2c(c[nH+]1)CCC2 72448781 169238468 /nfs/dbraw/zinc/23/84/68/169238468.db2.gz QPNUWDGIICOUDU-UHFFFAOYSA-N 1 0 150.185 0.251 20 0 ACADRO [NH3+][C@@H](C(=O)NC1CCC1)C1CCC1 306960079 169241985 /nfs/dbraw/zinc/24/19/85/169241985.db2.gz BBADRMRNIZGWHR-SECBINFHSA-N 1 0 182.267 0.783 20 0 ACADRO [NH3+][C@@H](C(=O)Nc1cn[nH]c1)C1CCC1 306616201 169242111 /nfs/dbraw/zinc/24/21/11/169242111.db2.gz 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169245814 /nfs/dbraw/zinc/24/58/14/169245814.db2.gz OWCROUIRCNPKCQ-VIFPVBQESA-N 1 0 179.219 0.614 20 0 ACADRO [NH3+][C@@H](CO)c1ccc2c(c1)OCCO2 37987666 169245916 /nfs/dbraw/zinc/24/59/16/169245916.db2.gz ZNJZGKGERMMBKM-QMMMGPOBSA-N 1 0 195.218 0.450 20 0 ACADRO [NH3+][C@@H](CO)c1nc2c([nH]1)CCCC2 90397740 169246413 /nfs/dbraw/zinc/24/64/13/169246413.db2.gz SANJRIXWSTZBPM-LURJTMIESA-N 1 0 181.239 0.281 20 0 ACADRO [NH3+][C@@H](CO)c1nccn1C1CC1 76136079 169246493 /nfs/dbraw/zinc/24/64/93/169246493.db2.gz HGKNZRXGENNEOK-ZETCQYMHSA-N 1 0 167.212 0.210 20 0 ACADRO N[C@@H]([C@@H]1CCC[NH2+]1)C(F)(F)F 95828922 169247961 /nfs/dbraw/zinc/24/79/61/169247961.db2.gz GASLOKJHMHPQRX-WHFBIAKZSA-N 1 0 168.162 0.628 20 0 ACADRO N[C@@H]([C@H]1CCC[NH2+]1)C(F)(F)F 95828921 169248528 /nfs/dbraw/zinc/24/85/28/169248528.db2.gz GASLOKJHMHPQRX-UHNVWZDZSA-N 1 0 168.162 0.628 20 0 ACADRO [NH3+][C@@H]1CCCC12OCCO2 104633525 169250475 /nfs/dbraw/zinc/25/04/75/169250475.db2.gz KZSSKOXLQOUMAC-ZCFIWIBFSA-N 1 0 143.186 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171051192 /nfs/dbraw/zinc/05/11/92/171051192.db2.gz CRFLMDZOWYPYPF-UHFFFAOYSA-N 1 0 163.224 0.797 20 0 in-vitro ACADRO Cn1nccc1C(C)(C)[NH3+] 33487321 171051334 /nfs/dbraw/zinc/05/13/34/171051334.db2.gz VLMKOOUBMWYKED-UHFFFAOYSA-N 1 0 139.202 0.614 20 0 ACADRO CC/C=C/C[NH3+] 34497186 171055532 /nfs/dbraw/zinc/05/55/32/171055532.db2.gz IAWXHEPLJXAMSG-ONEGZZNKSA-N 1 0 85.150 0.911 20 0 ACADRO [NH3+]CC1(O)COc2ccccc2OC1 34581765 171056760 /nfs/dbraw/zinc/05/67/60/171056760.db2.gz ZTCQRVBGAQWTIK-UHFFFAOYSA-N 1 0 195.218 0.148 20 0 ACADRO CC[NH+](CC)CC(=O)N(C)C 34549411 171056764 /nfs/dbraw/zinc/05/67/64/171056764.db2.gz OGPLFFJIALCWBN-UHFFFAOYSA-N 1 0 158.245 0.416 20 0 ACADRO Cc1ccccc1[C@H](N)C[NH3+] 35677078 171058727 /nfs/dbraw/zinc/05/87/27/171058727.db2.gz HBAJNQDYMXPGGO-SECBINFHSA-N 1 0 150.225 0.954 20 0 ACADRO CCCc1nccn1CC[NH3+] 69963285 171059148 /nfs/dbraw/zinc/05/91/48/171059148.db2.gz OCCXSEWXKAVNHZ-UHFFFAOYSA-N 1 0 153.229 0.794 20 0 ACADRO Cn1cc(NC2CC[NH+](C)CC2)cn1 35737886 171059170 /nfs/dbraw/zinc/05/91/70/171059170.db2.gz IQAALIADOQQDCM-UHFFFAOYSA-N 1 0 194.282 0.926 20 0 ACADRO Cc1ccccc1[C@@H](N)C[NH3+] 35677079 171059285 /nfs/dbraw/zinc/05/92/85/171059285.db2.gz HBAJNQDYMXPGGO-VIFPVBQESA-N 1 0 150.225 0.954 20 0 ACADRO c1cncc(OC[C@@H]2C[NH2+]CCO2)c1 35863414 171059784 /nfs/dbraw/zinc/05/97/84/171059784.db2.gz QGKGVQBHCJUKSU-JTQLQIEISA-N 1 0 194.234 0.449 20 0 ACADRO CC[C@@H](C)C(=O)N1CC[C@H]2C[NH2+]C[C@H]21 36236644 171060220 /nfs/dbraw/zinc/06/02/20/171060220.db2.gz QKXWGIGUHXRKFR-KXUCPTDWSA-N 1 0 196.294 0.853 20 0 ACADRO C=CC(=O)N(C)C1CC[NH+](C)CC1 36334105 171060616 /nfs/dbraw/zinc/06/06/16/171060616.db2.gz NFUDNNDZKSQESW-UHFFFAOYSA-N 1 0 182.267 0.725 20 0 ACADRO [NH3+]C1CCN(Cc2ccno2)CC1 36754189 171061700 /nfs/dbraw/zinc/06/17/00/171061700.db2.gz DIPFZTWYMQJPII-UHFFFAOYSA-N 1 0 181.239 0.598 20 0 ACADRO Cn1nccc1C[NH2+]C(C)(C)CO 36901286 171062178 /nfs/dbraw/zinc/06/21/78/171062178.db2.gz WYBAXLXWKUHPBN-UHFFFAOYSA-N 1 0 183.255 0.281 20 0 ACADRO 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171152569 /nfs/dbraw/zinc/15/25/69/171152569.db2.gz NRWYBEXWYFMKCJ-UHFFFAOYSA-N 1 0 172.272 0.838 20 0 ACADRO c1c[nH]c(C[NH2+]C[C@H]2CCCOC2)n1 49715618 171153996 /nfs/dbraw/zinc/15/39/96/171153996.db2.gz QGFDZTPXXBJDAC-SECBINFHSA-N 1 0 195.266 0.926 20 0 ACADRO c1c[nH]c(C[NH2+]C[C@@H]2CCCOC2)n1 49715617 171154182 /nfs/dbraw/zinc/15/41/82/171154182.db2.gz QGFDZTPXXBJDAC-VIFPVBQESA-N 1 0 195.266 0.926 20 0 ACADRO c1c[nH]c(C[NH2+]C[C@H]2CCOC2)n1 49715491 171154310 /nfs/dbraw/zinc/15/43/10/171154310.db2.gz GSOBIKPVIHIRCQ-MRVPVSSYSA-N 1 0 181.239 0.536 20 0 ACADRO c1c[nH]c(C[NH2+]C[C@@H]2CCOC2)n1 49715490 171154341 /nfs/dbraw/zinc/15/43/41/171154341.db2.gz GSOBIKPVIHIRCQ-QMMMGPOBSA-N 1 0 181.239 0.536 20 0 ACADRO CC(=O)CCC(=O)N1CCN(C)CC1 49811893 171154684 /nfs/dbraw/zinc/15/46/84/171154684.db2.gz UIXKNRBYKPMGNW-UHFFFAOYSA-N 1 0 198.266 0.130 20 0 ACADRO CC1(C)COC[C@@H]1[NH3+] 115941187 171155652 /nfs/dbraw/zinc/15/56/52/171155652.db2.gz VHFXMSJDPBSIPU-YFKPBYRVSA-N 1 0 115.176 0.370 20 0 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/nfs/dbraw/zinc/67/40/95/325674095.db2.gz WFOYDJRSIDSIDA-UHFFFAOYSA-N 1 0 195.291 0.999 20 0 ACADRO Cc1cc(NC(=O)C[NH2+]C2CC2)no1 325651 342933322 /nfs/dbraw/zinc/93/33/22/342933322.db2.gz MRAXIFWOABYVHV-UHFFFAOYSA-N 1 0 195.222 0.674 20 0 ACADRO Cc1cc(NC(=O)C[NH2+]C(C)C)no1 325650 342933327 /nfs/dbraw/zinc/93/33/27/342933327.db2.gz QIESRIIUHNGSEF-UHFFFAOYSA-N 1 0 197.238 0.920 20 0 ACADRO Cc1ccc([C@@H](O)C[NH3+])cn1 518648 342940506 /nfs/dbraw/zinc/94/05/06/342940506.db2.gz ZAODMRKKIMBZKH-QMMMGPOBSA-N 1 0 152.197 0.382 20 0 ACADRO CCC(=O)N[C@H]1C[NH+]2CCC1CC2 557281 342940887 /nfs/dbraw/zinc/94/08/87/342940887.db2.gz OJKNDFVZPOESLS-VIFPVBQESA-N 1 0 182.267 0.607 20 0 ACADRO CCC(=O)N[C@@H]1C[NH+]2CCC1CC2 557282 342940913 /nfs/dbraw/zinc/94/09/13/342940913.db2.gz OJKNDFVZPOESLS-SECBINFHSA-N 1 0 182.267 0.607 20 0 ACADRO CN(C)C(=O)C[NH+]1CCCC1 3619362 342982856 /nfs/dbraw/zinc/98/28/56/342982856.db2.gz BZJKLHUJNFWUID-UHFFFAOYSA-N 1 0 156.229 0.170 20 0 ACADRO [NH3+]C[C@@H](O)CC(=O)Nc1ccccc1 3649519 342983419 /nfs/dbraw/zinc/98/34/19/342983419.db2.gz UGSYSCOHCGEFKC-VIFPVBQESA-N 1 0 194.234 0.335 20 0 ACADRO [NH3+]C[C@H](O)CC(=O)Nc1ccccc1 3649520 342983454 /nfs/dbraw/zinc/98/34/54/342983454.db2.gz UGSYSCOHCGEFKC-SECBINFHSA-N 1 0 194.234 0.335 20 0 ACADRO C[C@H]1OC2(CC[NH+](C)CC2)CC1=O 3801948 342984790 /nfs/dbraw/zinc/98/47/90/342984790.db2.gz OODDNJQTVFMGCF-MRVPVSSYSA-N 1 0 183.251 0.829 20 0 in-vivo ACADRO CCn1ccnc1C[NH2+]CCOC 4243965 342989399 /nfs/dbraw/zinc/98/93/99/342989399.db2.gz HUDGMEKLZXZMMO-UHFFFAOYSA-N 1 0 183.255 0.639 20 0 ACADRO CCC(=O)N1C[C@H](C)[N@H+](C)[C@H](C)C1 5768129 343008158 /nfs/dbraw/zinc/00/81/58/343008158.db2.gz HIVLUCCOZZYOEF-DTORHVGOSA-N 1 0 184.283 0.947 20 0 ACADRO CCOC(=O)CSCC[NH+](C)C 6463489 343014818 /nfs/dbraw/zinc/01/48/18/343014818.db2.gz RVHICYHQTNMREL-UHFFFAOYSA-N 1 0 191.296 0.844 20 0 ACADRO CCOCC(=O)NCCC[NH+](C)C 6595304 343015652 /nfs/dbraw/zinc/01/56/52/343015652.db2.gz WHCWDGOYDMPBAQ-UHFFFAOYSA-N 1 0 188.271 0.091 20 0 ACADRO OC[C@@H](O)C[NH2+]C1CCCCCC1 6613455 343015676 /nfs/dbraw/zinc/01/56/76/343015676.db2.gz PBARTDDSNIEJIR-JTQLQIEISA-N 1 0 187.283 0.652 20 0 ACADRO C[C@H](O)[C@@H]([NH3+])Cc1ccccc1 8239928 343018267 /nfs/dbraw/zinc/01/82/67/343018267.db2.gz SMZUMFSKQVVOOV-WPRPVWTQSA-N 1 0 165.236 0.937 20 0 in-vivo ACADRO C[C@H](O)[C@H]([NH3+])Cc1ccccc1 8239865 343018330 /nfs/dbraw/zinc/01/83/30/343018330.db2.gz SMZUMFSKQVVOOV-WCBMZHEXSA-N 1 0 165.236 0.937 20 0 ACADRO CC(C)NC(=O)c1ccc(C[NH3+])o1 11627991 343022897 /nfs/dbraw/zinc/02/28/97/343022897.db2.gz PZGSJZVWQFGBET-UHFFFAOYSA-N 1 0 182.223 0.877 20 0 ACADRO [NH3+]CCCC(=O)NCc1cccnc1 11755323 343024438 /nfs/dbraw/zinc/02/44/38/343024438.db2.gz XFZSKYRRJZGSQJ-UHFFFAOYSA-N 1 0 193.250 0.437 20 0 ACADRO CCCCCNC(=O)CC[NH3+] 11755236 343024493 /nfs/dbraw/zinc/02/44/93/343024493.db2.gz BQWFAUQWNNKGDI-UHFFFAOYSA-N 1 0 158.245 0.642 20 0 ACADRO [NH3+]CCCC(=O)NCc1ccncc1 11755324 343024599 /nfs/dbraw/zinc/02/45/99/343024599.db2.gz GCVKKUUYBUMMIR-UHFFFAOYSA-N 1 0 193.250 0.437 20 0 ACADRO CCCCNC(=O)CCC[NH3+] 11755290 343024645 /nfs/dbraw/zinc/02/46/45/343024645.db2.gz VCLPIANZRDFFDO-UHFFFAOYSA-N 1 0 158.245 0.642 20 0 ACADRO C[C@H]([NH3+])[C@@H](C)n1ccnc1 11848834 343025411 /nfs/dbraw/zinc/02/54/11/343025411.db2.gz NCHJUTFMHWBNCJ-NKWVEPMBSA-N 1 0 139.202 0.791 20 0 ACADRO C[C@H]([NH3+])[C@H](C)n1ccnc1 11848836 343025467 /nfs/dbraw/zinc/02/54/67/343025467.db2.gz NCHJUTFMHWBNCJ-BQBZGAKWSA-N 1 0 139.202 0.791 20 0 ACADRO Cc1cc(SCC[NH3+])ncn1 11849394 343025771 /nfs/dbraw/zinc/02/57/71/343025771.db2.gz CWVKNICEGSFHCZ-UHFFFAOYSA-N 1 0 169.253 0.836 20 0 ACADRO CCCN1CCO[C@H](C[NH3+])C1 11885718 343026004 /nfs/dbraw/zinc/02/60/04/343026004.db2.gz OFMJPVOGASZCNC-MRVPVSSYSA-N 1 0 158.245 0.056 20 0 ACADRO CC(C)N1CCO[C@H](C[NH3+])C1 11885725 343026053 /nfs/dbraw/zinc/02/60/53/343026053.db2.gz WLGTWTLKHWPALP-MRVPVSSYSA-N 1 0 158.245 0.054 20 0 ACADRO CC[C@H](C)N1CCO[C@@H](C[NH3+])C1 11885752 343026097 /nfs/dbraw/zinc/02/60/97/343026097.db2.gz HTNAVRGLXJMJFN-IUCAKERBSA-N 1 0 172.272 0.444 20 0 ACADRO CCCN1CCO[C@@H](C[NH3+])C1 11885714 343026133 /nfs/dbraw/zinc/02/61/33/343026133.db2.gz OFMJPVOGASZCNC-QMMMGPOBSA-N 1 0 158.245 0.056 20 0 ACADRO CN1CCc2nc(CC[NH3+])sc2C1 11886850 343026258 /nfs/dbraw/zinc/02/62/58/343026258.db2.gz AGPAEEVEGLNBKI-UHFFFAOYSA-N 1 0 197.307 0.632 20 0 ACADRO CC(C)N1CCO[C@@H](C[NH3+])C1 11885720 343026279 /nfs/dbraw/zinc/02/62/79/343026279.db2.gz WLGTWTLKHWPALP-QMMMGPOBSA-N 1 0 158.245 0.054 20 0 ACADRO C[C@H]([NH3+])C(=O)NCc1cccs1 11953708 343027013 /nfs/dbraw/zinc/02/70/13/343027013.db2.gz OULLORWMNBICET-LURJTMIESA-N 1 0 184.264 0.712 20 0 ACADRO CCCCCNC(=O)C[NH3+] 11957123 343027021 /nfs/dbraw/zinc/02/70/21/343027021.db2.gz IMQUQJCTWDGRHT-UHFFFAOYSA-N 1 0 144.218 0.252 20 0 ACADRO C[C@H]([NH3+])C(=O)NCCc1cccs1 11957478 343027545 /nfs/dbraw/zinc/02/75/45/343027545.db2.gz KIHIPNAUSIPCDM-ZETCQYMHSA-N 1 0 198.291 0.754 20 0 ACADRO CCCCCNC(=O)[C@H](C)[NH3+] 11958000 343027599 /nfs/dbraw/zinc/02/75/99/343027599.db2.gz XITIWNUYCSVDOK-ZETCQYMHSA-N 1 0 158.245 0.640 20 0 in-vitro ACADRO CCCNC(=O)[C@@H]([NH3+])[C@H](C)CC 11959174 343027786 /nfs/dbraw/zinc/02/77/86/343027786.db2.gz HTYIIBJDYXOJTP-SFYZADRCSA-N 1 0 172.272 0.886 20 0 ACADRO CC[C@H](C)[C@H]([NH3+])C(=O)NC1CC1 11959190 343027908 /nfs/dbraw/zinc/02/79/08/343027908.db2.gz NQSNGBWJNAVLNR-XPUUQOCRSA-N 1 0 170.256 0.638 20 0 ACADRO C[C@H]([NH3+])C(=O)N(C)c1ccccc1 11957587 343027911 /nfs/dbraw/zinc/02/79/11/343027911.db2.gz OUOVZEZYZZDHTI-QMMMGPOBSA-N 1 0 178.235 0.997 20 0 ACADRO CN(C)C(=O)C[NH+]1CCCCC1 12652530 343031930 /nfs/dbraw/zinc/03/19/30/343031930.db2.gz WUBCEBRHIRLDIT-UHFFFAOYSA-N 1 0 170.256 0.561 20 0 ACADRO CNC(=S)NC1CC[NH+](C)CC1 13775600 343037562 /nfs/dbraw/zinc/03/75/62/343037562.db2.gz BYMNXYVCHSUXHO-UHFFFAOYSA-N 1 0 187.312 0.175 20 0 ACADRO Cc1noc(C2=CCC[NH2+]C2)n1 13820912 343037800 /nfs/dbraw/zinc/03/78/00/343037800.db2.gz PEWBVSNHYPKIQA-UHFFFAOYSA-N 1 0 165.196 0.755 20 0 ACADRO C[N@H+](CC(N)=O)C1CCCCC1 14218084 343038100 /nfs/dbraw/zinc/03/81/00/343038100.db2.gz HZECPSBWNIUGGT-UHFFFAOYSA-N 1 0 170.256 0.736 20 0 ACADRO C[C@H]1CCC[C@H](C)[NH+]1CC(N)=O 14194248 343038210 /nfs/dbraw/zinc/03/82/10/343038210.db2.gz VEZDWVYSLBUJNR-YUMQZZPRSA-N 1 0 170.256 0.735 20 0 ACADRO C[C@H]1CCC[C@@H](C)[N@@H+]1CC(N)=O 14194247 343038246 /nfs/dbraw/zinc/03/82/46/343038246.db2.gz VEZDWVYSLBUJNR-OCAPTIKFSA-N 1 0 170.256 0.735 20 0 ACADRO CN1C(=O)C[C@@H]([NH2+]C2CCCC2)C1=O 14292635 343038730 /nfs/dbraw/zinc/03/87/30/343038730.db2.gz QSIRUNLMDXSIDP-MRVPVSSYSA-N 1 0 196.250 0.276 20 0 ACADRO C[NH+](C)CC(=O)NCc1ccco1 14218182 343038749 /nfs/dbraw/zinc/03/87/49/343038749.db2.gz GKBOWEAEXQNQGB-UHFFFAOYSA-N 1 0 182.223 0.457 20 0 ACADRO CN1C(=O)C[C@@H]([NH2+]C(C)(C)C)C1=O 14292669 343038829 /nfs/dbraw/zinc/03/88/29/343038829.db2.gz WWVHRKFZTKTOGV-ZCFIWIBFSA-N 1 0 184.239 0.132 20 0 ACADRO CCC(C)(C)[N@H+](C)CC(N)=O 17712674 343047492 /nfs/dbraw/zinc/04/74/92/343047492.db2.gz WIOCHFULWGUSIG-UHFFFAOYSA-N 1 0 158.245 0.592 20 0 ACADRO C[C@H]1OCC[C@@H]1[NH2+]C1CC1 19126955 343051644 /nfs/dbraw/zinc/05/16/44/343051644.db2.gz RPEXMGJVZNCOGV-SVRRBLITSA-N 1 0 141.214 0.916 20 0 ACADRO Cc1cccc(C(=O)NCC[NH3+])c1C 19256479 343051899 /nfs/dbraw/zinc/05/18/99/343051899.db2.gz PTXWQTHFXZLTLC-UHFFFAOYSA-N 1 0 192.262 0.992 20 0 ACADRO Cc1ccc(C(=O)NCC[NH3+])cc1C 19263344 343052464 /nfs/dbraw/zinc/05/24/64/343052464.db2.gz MRHZJFFDOQIJMW-UHFFFAOYSA-N 1 0 192.262 0.992 20 0 ACADRO CCCCN(CC)C(=O)CC[NH3+] 19278968 343052895 /nfs/dbraw/zinc/05/28/95/343052895.db2.gz SIMIFNHJNOCTKF-UHFFFAOYSA-N 1 0 172.272 0.984 20 0 ACADRO C[C@H]1C[NH+]2CCN1CC2 19360506 343053169 /nfs/dbraw/zinc/05/31/69/343053169.db2.gz QXKMWFFBWDHDCB-ZETCQYMHSA-N 1 0 126.203 0.006 20 0 ACADRO CCCNC(=O)C[NH2+]C(C)C 19392896 343054025 /nfs/dbraw/zinc/05/40/25/343054025.db2.gz UIGBNJBZMIPPEE-UHFFFAOYSA-N 1 0 158.245 0.511 20 0 ACADRO CC(C)N(C)C(=O)[C@@H]1CCCC[NH2+]1 19412541 343054337 /nfs/dbraw/zinc/05/43/37/343054337.db2.gz QDEJIIHEMOHSPY-VIFPVBQESA-N 1 0 184.283 0.995 20 0 ACADRO CC(C)N(C)C(=O)[C@H]1CCCC[NH2+]1 19412543 343054366 /nfs/dbraw/zinc/05/43/66/343054366.db2.gz QDEJIIHEMOHSPY-SECBINFHSA-N 1 0 184.283 0.995 20 0 ACADRO CCc1ccc(C(=O)NCC[NH3+])cc1 19413378 343054396 /nfs/dbraw/zinc/05/43/96/343054396.db2.gz BUAKTHJUFYBSJW-UHFFFAOYSA-N 1 0 192.262 0.938 20 0 ACADRO CC(C)[NH2+]CC(=O)NCC1CC1 19407326 343054479 /nfs/dbraw/zinc/05/44/79/343054479.db2.gz DJKGMTNAPDNKGU-UHFFFAOYSA-N 1 0 170.256 0.511 20 0 ACADRO Cc1ccc(C(=O)NCC[NH3+])s1 19410242 343054581 /nfs/dbraw/zinc/05/45/81/343054581.db2.gz NCOHBCRUBPHHKZ-UHFFFAOYSA-N 1 0 184.264 0.745 20 0 ACADRO CC(C)N(C)C(=O)[C@@H]1CCC[NH2+]1 19408524 343054617 /nfs/dbraw/zinc/05/46/17/343054617.db2.gz RGIFTLUVNAZURI-QMMMGPOBSA-N 1 0 170.256 0.605 20 0 ACADRO CC(C)[C@@H]([NH3+])C(=O)NCC(F)(F)F 19437719 343055036 /nfs/dbraw/zinc/05/50/36/343055036.db2.gz TZXNBUGETSLVSM-RXMQYKEDSA-N 1 0 198.188 0.648 20 0 ACADRO C[NH2+]CC(=O)N[C@@H]1CCCC[C@@H]1C 19431894 343055054 /nfs/dbraw/zinc/05/50/54/343055054.db2.gz AFPOVTKDNRETPZ-DTWKUNHWSA-N 1 0 184.283 0.901 20 0 ACADRO C[NH2+]CC(=O)N[C@H]1CCCC[C@H]1C 19431900 343055162 /nfs/dbraw/zinc/05/51/62/343055162.db2.gz AFPOVTKDNRETPZ-BDAKNGLRSA-N 1 0 184.283 0.901 20 0 ACADRO C[NH2+]CC(=O)N[C@@H]1CCCC[C@H]1C 19431898 343055202 /nfs/dbraw/zinc/05/52/02/343055202.db2.gz AFPOVTKDNRETPZ-RKDXNWHRSA-N 1 0 184.283 0.901 20 0 ACADRO Cc1ccsc1C(=O)NCC[NH3+] 19438267 343055204 /nfs/dbraw/zinc/05/52/04/343055204.db2.gz OCTNEXUCJSCWGO-UHFFFAOYSA-N 1 0 184.264 0.745 20 0 ACADRO CC(C)[C@H]([NH3+])C(=O)NCC(F)(F)F 19437721 343055262 /nfs/dbraw/zinc/05/52/62/343055262.db2.gz TZXNBUGETSLVSM-YFKPBYRVSA-N 1 0 198.188 0.648 20 0 ACADRO C[NH2+]CC(=O)N[C@H]1CCCC[C@@H]1C 19431896 343055269 /nfs/dbraw/zinc/05/52/69/343055269.db2.gz AFPOVTKDNRETPZ-IUCAKERBSA-N 1 0 184.283 0.901 20 0 ACADRO CCCCCNC(=O)[C@@H](C)[NH3+] 19475975 343055510 /nfs/dbraw/zinc/05/55/10/343055510.db2.gz XITIWNUYCSVDOK-SSDOTTSWSA-N 1 0 158.245 0.640 20 0 ACADRO C[C@H]1C[C@H](C)CN(C(=O)C[NH3+])C1 19473603 343055517 /nfs/dbraw/zinc/05/55/17/343055517.db2.gz HXDDYMWEWOFXKX-YUMQZZPRSA-N 1 0 170.256 0.450 20 0 ACADRO CCCCN(CC)C(=O)C[NH3+] 19474848 343055782 /nfs/dbraw/zinc/05/57/82/343055782.db2.gz UJCSPHQSQACNLY-UHFFFAOYSA-N 1 0 158.245 0.594 20 0 ACADRO CCC(CC)NC(=O)C[NH3+] 19472144 343055911 /nfs/dbraw/zinc/05/59/11/343055911.db2.gz YSWKYWOJWFYJLC-UHFFFAOYSA-N 1 0 144.218 0.250 20 0 ACADRO CC(C)[C@@H]([NH3+])C(=O)NCC1CC1 19477875 343056117 /nfs/dbraw/zinc/05/61/17/343056117.db2.gz ROHORXPIZSATDY-MRVPVSSYSA-N 1 0 170.256 0.496 20 0 ACADRO C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)[NH3+])C1 19480399 343056165 /nfs/dbraw/zinc/05/61/65/343056165.db2.gz QRGWYJMYGBGYFA-HRDYMLBCSA-N 1 0 184.283 0.838 20 0 ACADRO Cc1cccc(C(=O)NCC[NH3+])c1O 19485944 343056359 /nfs/dbraw/zinc/05/63/59/343056359.db2.gz LMLLCRPCNHQQOX-UHFFFAOYSA-N 1 0 194.234 0.389 20 0 ACADRO Cc1ccc(C(=O)NCC[NH3+])c(O)c1 19480658 343056407 /nfs/dbraw/zinc/05/64/07/343056407.db2.gz UATBWRJYLLEXHF-UHFFFAOYSA-N 1 0 194.234 0.389 20 0 ACADRO C[NH2+]CC(=O)Nc1nc(C)cs1 19503646 343056552 /nfs/dbraw/zinc/05/65/52/343056552.db2.gz RSVINUPJJMMOTG-UHFFFAOYSA-N 1 0 185.252 0.609 20 0 ACADRO CNC(=O)C[C@H]([NH3+])c1ccccc1 19505622 343056601 /nfs/dbraw/zinc/05/66/01/343056601.db2.gz RWXOHDDTUTYSHC-VIFPVBQESA-N 1 0 178.235 0.823 20 0 in-vitro ACADRO C[NH2+]CC(=O)Nc1ccccn1 19502696 343056617 /nfs/dbraw/zinc/05/66/17/343056617.db2.gz OUCDYFHXCQMQCW-UHFFFAOYSA-N 1 0 165.196 0.240 20 0 ACADRO C[NH2+]CC(=O)NCCc1cccs1 19503274 343056633 /nfs/dbraw/zinc/05/66/33/343056633.db2.gz JGKIJGKQZNGZKG-UHFFFAOYSA-N 1 0 198.291 0.626 20 0 ACADRO CC[C@H](C)[C@H]([NH3+])C(=O)NCC1CC1 19508287 343056670 /nfs/dbraw/zinc/05/66/70/343056670.db2.gz KSUOODFYBLHIOO-CBAPKCEASA-N 1 0 184.283 0.886 20 0 ACADRO CNC(=O)C[C@@H]([NH3+])c1ccccc1 19505621 343056719 /nfs/dbraw/zinc/05/67/19/343056719.db2.gz RWXOHDDTUTYSHC-SECBINFHSA-N 1 0 178.235 0.823 20 0 in-vitro ACADRO C[NH2+]CC(=O)NCc1ccccc1F 19509134 343056754 /nfs/dbraw/zinc/05/67/54/343056754.db2.gz FURLTFBZHYJCJH-UHFFFAOYSA-N 1 0 196.225 0.661 20 0 ACADRO C[NH2+]CC(=O)NC1CCC(C)CC1 19508659 343056788 /nfs/dbraw/zinc/05/67/88/343056788.db2.gz PLRZBWSSRYBXLL-UHFFFAOYSA-N 1 0 184.283 0.901 20 0 ACADRO C[NH2+]CC(=O)N1[C@@H](C)CCC[C@H]1C 19519795 343057423 /nfs/dbraw/zinc/05/74/23/343057423.db2.gz GDXMQTSXDUTGLQ-DTORHVGOSA-N 1 0 184.283 0.995 20 0 ACADRO C[NH2+]CC(=O)N1[C@H](C)CCC[C@H]1C 19519796 343057478 /nfs/dbraw/zinc/05/74/78/343057478.db2.gz GDXMQTSXDUTGLQ-RKDXNWHRSA-N 1 0 184.283 0.995 20 0 ACADRO C[NH+](C)C[C@H](N)c1ccco1 20284140 343071134 /nfs/dbraw/zinc/07/11/34/343071134.db2.gz YORMATAXHWPXGT-ZETCQYMHSA-N 1 0 154.213 0.841 20 0 in-vitro ACADRO CCCCN(CC)C(=O)[C@@H](C)[NH3+] 19801794 343060845 /nfs/dbraw/zinc/06/08/45/343060845.db2.gz SAFRNYHHBKECOD-MRVPVSSYSA-N 1 0 172.272 0.982 20 0 ACADRO CCCCN(CC)C(=O)[C@H](C)[NH3+] 19801796 343060944 /nfs/dbraw/zinc/06/09/44/343060944.db2.gz SAFRNYHHBKECOD-QMMMGPOBSA-N 1 0 172.272 0.982 20 0 ACADRO CCC[NH2+][C@H](C)C(=O)NC(C)C 20304580 343071211 /nfs/dbraw/zinc/07/12/11/343071211.db2.gz NUKDHXXMUUBCOH-MRVPVSSYSA-N 1 0 172.272 0.899 20 0 ACADRO CC(C)[NH2+]CC(=O)N1CCCCC1 19816639 343061170 /nfs/dbraw/zinc/06/11/70/343061170.db2.gz RMSYEOIOIIXDKQ-UHFFFAOYSA-N 1 0 184.283 0.997 20 0 ACADRO CC(C)[NH2+][C@@H]1CCCCNC1=O 19813930 343061411 /nfs/dbraw/zinc/06/14/11/343061411.db2.gz IGEFUZDZFLHZRZ-MRVPVSSYSA-N 1 0 170.256 0.653 20 0 ACADRO C[NH2+]CC(=O)Nc1ncccc1C 19814071 343061438 /nfs/dbraw/zinc/06/14/38/343061438.db2.gz WNAHUVIOLHIWPC-UHFFFAOYSA-N 1 0 179.223 0.548 20 0 ACADRO CC[NH2+][C@H](C)C(=O)N[C@H](C)CC 20363968 343072497 /nfs/dbraw/zinc/07/24/97/343072497.db2.gz ZDHQOLMIFRZAPA-HTQZYQBOSA-N 1 0 172.272 0.899 20 0 ACADRO CN(C)CC[NH2+]CC1CC1 20037476 343066207 /nfs/dbraw/zinc/06/62/07/343066207.db2.gz IELRNRXLPRWVRJ-UHFFFAOYSA-N 1 0 142.246 0.548 20 0 ACADRO 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343070767 /nfs/dbraw/zinc/07/07/67/343070767.db2.gz KGPRDNIYQACYJQ-LURJTMIESA-N 1 0 158.226 0.444 20 0 ACADRO Cc1nc([C@H](O)C[NH3+])cs1 20283339 343070929 /nfs/dbraw/zinc/07/09/29/343070929.db2.gz KGPRDNIYQACYJQ-ZCFIWIBFSA-N 1 0 158.226 0.444 20 0 ACADRO CC(C)[C@@H](C)[NH2+]CC(=O)NC1CC1 20302389 343071029 /nfs/dbraw/zinc/07/10/29/343071029.db2.gz FOXCGUBRTVKDRI-MRVPVSSYSA-N 1 0 184.283 0.899 20 0 ACADRO Cc1nc(N)ncc1[C@H](C)[NH3+] 20286491 343071106 /nfs/dbraw/zinc/07/11/06/343071106.db2.gz GMVWRTAXMQPIBG-BYPYZUCNSA-N 1 0 152.201 0.387 20 0 ACADRO CC(C)[NH2+][C@@H](C)C(=O)N1CCCC1 20299160 343071235 /nfs/dbraw/zinc/07/12/35/343071235.db2.gz KBEAEQCPBINHJO-VIFPVBQESA-N 1 0 184.283 0.995 20 0 ACADRO Cc1nc(N)ncc1[C@@H](C)[NH3+] 20286487 343071328 /nfs/dbraw/zinc/07/13/28/343071328.db2.gz GMVWRTAXMQPIBG-SCSAIBSYSA-N 1 0 152.201 0.387 20 0 ACADRO CC(C)[C@H](C)[NH2+]CC(=O)NC1CC1 20302391 343071334 /nfs/dbraw/zinc/07/13/34/343071334.db2.gz FOXCGUBRTVKDRI-QMMMGPOBSA-N 1 0 184.283 0.899 20 0 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1 0 183.255 0.373 20 0 ACADRO CCn1ccnc1C[NH2+]C[C@@H](C)O 22861698 343082414 /nfs/dbraw/zinc/08/24/14/343082414.db2.gz QJQQBOWSSKEXKK-MRVPVSSYSA-N 1 0 183.255 0.373 20 0 ACADRO C[NH+](C)CCCNCc1ncc[nH]1 22861515 343082514 /nfs/dbraw/zinc/08/25/14/343082514.db2.gz PUTOJBWUMPRVBG-UHFFFAOYSA-N 1 0 182.271 0.451 20 0 ACADRO C[C@H]1[C@@H]([NH3+])CCN1C 22943634 343082791 /nfs/dbraw/zinc/08/27/91/343082791.db2.gz RPMVELKOENZIBB-WDSKDSINSA-N 1 0 114.192 0.038 20 0 ACADRO C[NH+]1CCN(Cc2ccccn2)CC1 22884429 343082843 /nfs/dbraw/zinc/08/28/43/343082843.db2.gz OQTGVUOABUAUIJ-UHFFFAOYSA-N 1 0 191.278 0.829 20 0 ACADRO Cc1cnccc1CN1CC[NH2+]CC1 22884553 343082959 /nfs/dbraw/zinc/08/29/59/343082959.db2.gz FWMBTCNQLUBJGS-UHFFFAOYSA-N 1 0 191.278 0.795 20 0 ACADRO C1COC[C@H](C2C[NH2+]C2)C1 23890705 343084921 /nfs/dbraw/zinc/08/49/21/343084921.db2.gz XGTNEGFUCRZLOJ-SSDOTTSWSA-N 1 0 141.214 0.632 20 0 ACADRO C1COC[C@@H](C2C[NH2+]C2)C1 23890704 343084993 /nfs/dbraw/zinc/08/49/93/343084993.db2.gz 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CCn1cnc(CC[NH3+])c1 29412524 343092553 /nfs/dbraw/zinc/09/25/53/343092553.db2.gz LIXGKSRWGHVUHT-UHFFFAOYSA-N 1 0 139.202 0.404 20 0 in-vitro ACADRO CC1(C)C([NH3+])C(C)(C)C1O 31555497 343093659 /nfs/dbraw/zinc/09/36/59/343093659.db2.gz ZXDMOZCIYUTLLK-UHFFFAOYSA-N 1 0 143.230 0.741 20 0 ACADRO CN(C)c1ccc(NC(=O)C[NH3+])cn1 31962909 343094684 /nfs/dbraw/zinc/09/46/84/343094684.db2.gz RFWKVSKXSJQJSG-UHFFFAOYSA-N 1 0 194.238 0.045 20 0 ACADRO Cc1n[nH]cc1CN1CC[C@@H]([NH3+])C1 31992595 343095202 /nfs/dbraw/zinc/09/52/02/343095202.db2.gz GAWYXBISGHLHTJ-SECBINFHSA-N 1 0 180.255 0.251 20 0 ACADRO Cc1n[nH]cc1CN1CC[C@H]([NH3+])C1 31992597 343095298 /nfs/dbraw/zinc/09/52/98/343095298.db2.gz GAWYXBISGHLHTJ-VIFPVBQESA-N 1 0 180.255 0.251 20 0 ACADRO CN(Cc1ccco1)C(=O)CC[NH3+] 32007579 343096409 /nfs/dbraw/zinc/09/64/09/343096409.db2.gz YDOSCBXBFQDQBY-UHFFFAOYSA-N 1 0 182.223 0.587 20 0 ACADRO C[C@H](O)C[NH2+]Cc1cccc(O)c1 32007526 343096461 /nfs/dbraw/zinc/09/64/61/343096461.db2.gz 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184.283 0.982 20 0 ACADRO CC(=O)N1CCC[C@@H](C)[C@H]1C[NH3+] 70534464 343489681 /nfs/dbraw/zinc/48/96/81/343489681.db2.gz CTLAYVLNMAWUMF-VXNVDRBHSA-N 1 0 170.256 0.592 20 0 ACADRO C[C@H](C[NH3+])C(=O)N(C)c1cccnc1 70534769 343489715 /nfs/dbraw/zinc/48/97/15/343489715.db2.gz VNYXROJKYLCNPT-MRVPVSSYSA-N 1 0 193.250 0.639 20 0 ACADRO C[C@@H]1CCCN(CCO)[C@@H]1C[NH3+] 70534484 343489733 /nfs/dbraw/zinc/48/97/33/343489733.db2.gz FEZGITWPADQGRO-RKDXNWHRSA-N 1 0 172.272 0.038 20 0 ACADRO CC(=O)N1CCC[C@@H](C)[C@@H]1C[NH3+] 70534466 343489769 /nfs/dbraw/zinc/48/97/69/343489769.db2.gz CTLAYVLNMAWUMF-APPZFPTMSA-N 1 0 170.256 0.592 20 0 ACADRO CCC(=O)N1CCC[C@@H](C)[C@H]1C[NH3+] 70534471 343489817 /nfs/dbraw/zinc/48/98/17/343489817.db2.gz IIAMAIXDHBBGAJ-RKDXNWHRSA-N 1 0 184.283 0.982 20 0 ACADRO CC(=O)N1CCC[C@@H]([C@@H](C)[NH3+])C1 70559331 343490041 /nfs/dbraw/zinc/49/00/41/343490041.db2.gz HRIZNKSFJKBEOA-VXNVDRBHSA-N 1 0 170.256 0.592 20 0 ACADRO COC[C@H](O)C[NH2+]CCCSC 70559119 343490165 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170.256 0.605 20 0 ACADRO CCCC(=O)N1CC[NH2+][C@@H](C)[C@H]1C 71499568 343554950 /nfs/dbraw/zinc/55/49/50/343554950.db2.gz CYLGOAWGTMUFHA-DTWKUNHWSA-N 1 0 184.283 0.995 20 0 ACADRO C[C@H]1[C@@H](C)[NH2+]CCN1C(=O)C1CC1 71499163 343555042 /nfs/dbraw/zinc/55/50/42/343555042.db2.gz KGJIIKKWXKLPHM-SFYZADRCSA-N 1 0 182.267 0.605 20 0 ACADRO CCCC(=O)N1CC[NH2+][C@@H](C)[C@@H]1C 71499565 343555087 /nfs/dbraw/zinc/55/50/87/343555087.db2.gz CYLGOAWGTMUFHA-IUCAKERBSA-N 1 0 184.283 0.995 20 0 ACADRO CCCC(=O)N1CC[NH2+][C@H](C)[C@@H]1C 71499564 343555207 /nfs/dbraw/zinc/55/52/07/343555207.db2.gz CYLGOAWGTMUFHA-BDAKNGLRSA-N 1 0 184.283 0.995 20 0 ACADRO C[C@H]1[NH2+]CCN(C(=O)C2CC2)[C@@H]1C 71499168 343555213 /nfs/dbraw/zinc/55/52/13/343555213.db2.gz KGJIIKKWXKLPHM-HTQZYQBOSA-N 1 0 182.267 0.605 20 0 ACADRO CCCC(=O)N1CC[NH2+][C@H](C)[C@H]1C 71499566 343555305 /nfs/dbraw/zinc/55/53/05/343555305.db2.gz CYLGOAWGTMUFHA-RKDXNWHRSA-N 1 0 184.283 0.995 20 0 ACADRO C[NH2+]CCS(=O)(=O)C(C)C 82010282 343594580 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[NH3+]C1CCN(Cc2cocn2)CC1 74301792 343572150 /nfs/dbraw/zinc/57/21/50/343572150.db2.gz PKMUIHUBSBSMQE-UHFFFAOYSA-N 1 0 181.239 0.598 20 0 ACADRO Cn1ccn(C2CC[NH2+]CC2)c1=O 74301942 343572199 /nfs/dbraw/zinc/57/21/99/343572199.db2.gz LBRHRVVURCBYLV-UHFFFAOYSA-N 1 0 181.239 0.111 20 0 ACADRO [NH3+]Cc1[nH]nc2c1CSCC2 74331042 343572258 /nfs/dbraw/zinc/57/22/58/343572258.db2.gz CEKQVPUCXHVXOT-UHFFFAOYSA-N 1 0 169.253 0.658 20 0 ACADRO [NH3+]C1CN(C2CCSCC2)C1 74309865 343572264 /nfs/dbraw/zinc/57/22/64/343572264.db2.gz JSYITALHOTVBGJ-UHFFFAOYSA-N 1 0 172.297 0.525 20 0 ACADRO [NH3+]C1CN([C@@H]2CCSC2)C1 74342087 343572633 /nfs/dbraw/zinc/57/26/33/343572633.db2.gz GIJWKKRYVHJHAC-SSDOTTSWSA-N 1 0 158.270 0.135 20 0 ACADRO [NH3+]C1CN([C@H]2CCSC2)C1 74342089 343572691 /nfs/dbraw/zinc/57/26/91/343572691.db2.gz GIJWKKRYVHJHAC-ZETCQYMHSA-N 1 0 158.270 0.135 20 0 ACADRO C[NH+](C)CCCNC(=O)c1cnc[nH]1 74673806 343572777 /nfs/dbraw/zinc/57/27/77/343572777.db2.gz PWZUCPXKJGZMQO-UHFFFAOYSA-N 1 0 196.254 0.091 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195.266 0.696 20 0 ACADRO CC(C)CNC(=O)C[NH+]1CCCC1 74693479 343573419 /nfs/dbraw/zinc/57/34/19/343573419.db2.gz GJUASUJEFZKVBU-UHFFFAOYSA-N 1 0 184.283 0.854 20 0 ACADRO C[NH+](C)CCNC(=O)c1cc[nH]c1 74701682 343573451 /nfs/dbraw/zinc/57/34/51/343573451.db2.gz BYCICFIAKTXHDH-UHFFFAOYSA-N 1 0 181.239 0.306 20 0 ACADRO CC(=O)NC[C@@H]1CC[N@@H+](C)C1 74864279 343574110 /nfs/dbraw/zinc/57/41/10/343574110.db2.gz NSKDUGYOMFKXQR-QMMMGPOBSA-N 1 0 156.229 0.074 20 0 ACADRO CCC(=O)NC[C@H]1CC[N@H+](C)C1 74864284 343574310 /nfs/dbraw/zinc/57/43/10/343574310.db2.gz NKXXWDTUGSUKRQ-MRVPVSSYSA-N 1 0 170.256 0.464 20 0 ACADRO C[N@@H+]1CC[C@@H](CNC(=O)C2CCC2)C1 74864473 343574421 /nfs/dbraw/zinc/57/44/21/343574421.db2.gz UTQHVAUOVDHHGG-VIFPVBQESA-N 1 0 196.294 0.854 20 0 ACADRO CCCC(=O)NC[C@H]1CC[N@H+](C)C1 74864287 343574448 /nfs/dbraw/zinc/57/44/48/343574448.db2.gz WITYJXJVCZJSID-SECBINFHSA-N 1 0 184.283 0.854 20 0 ACADRO CC(=O)NC[C@H]1CC[N@@H+](C)C1 74864280 343574497 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ACADRO CN(CC[NH3+])C(=O)c1cccc(N)c1 82637017 343608428 /nfs/dbraw/zinc/60/84/28/343608428.db2.gz UOWNZYIJGYGUQE-UHFFFAOYSA-N 1 0 193.250 0.300 20 0 ACADRO C[C@H](C[NH3+])N1C(=O)CSC1=O 82634025 343608433 /nfs/dbraw/zinc/60/84/33/343608433.db2.gz ILNIHWLVMGMFCJ-SCSAIBSYSA-N 1 0 174.225 0.029 20 0 ACADRO CCn1nnc2cc(C[NH3+])ccc21 82634306 343608466 /nfs/dbraw/zinc/60/84/66/343608466.db2.gz XECWTAOOADBZRT-UHFFFAOYSA-N 1 0 176.223 0.910 20 0 ACADRO C[C@H](C[NH3+])N(C)C(=O)c1ccoc1 82635270 343608510 /nfs/dbraw/zinc/60/85/10/343608510.db2.gz HMQWGCAFDAQBDD-SSDOTTSWSA-N 1 0 182.223 0.699 20 0 ACADRO C[C@H]1CCCN(C(=O)NCC[NH3+])C1 82635732 343608518 /nfs/dbraw/zinc/60/85/18/343608518.db2.gz NKSWYYYCGOZVGK-QMMMGPOBSA-N 1 0 185.271 0.387 20 0 ACADRO C[C@H](C[NH3+])N(C)C(=O)c1ccccn1 82637040 343608535 /nfs/dbraw/zinc/60/85/35/343608535.db2.gz NMHAFQHKNOOUTF-MRVPVSSYSA-N 1 0 193.250 0.501 20 0 ACADRO CN(C)C(=O)N1CCCC[C@@H]1C[NH3+] 82635748 343608540 /nfs/dbraw/zinc/60/85/40/343608540.db2.gz WJCBVKBMDBWLOS-MRVPVSSYSA-N 1 0 185.271 0.481 20 0 ACADRO CN(C)C(=O)N1CCCC[C@H]1C[NH3+] 82635749 343608557 /nfs/dbraw/zinc/60/85/57/343608557.db2.gz WJCBVKBMDBWLOS-QMMMGPOBSA-N 1 0 185.271 0.481 20 0 ACADRO CNC(=O)NCc1ccc(C[NH3+])cc1 82637023 343608560 /nfs/dbraw/zinc/60/85/60/343608560.db2.gz UGZGZFUOQOIRQK-UHFFFAOYSA-N 1 0 193.250 0.574 20 0 ACADRO CC[C@@H]1CCCN1C(=O)NCC[NH3+] 82635776 343608587 /nfs/dbraw/zinc/60/85/87/343608587.db2.gz HRXUKEFAYYHWDM-MRVPVSSYSA-N 1 0 185.271 0.529 20 0 ACADRO CN(C)C(=O)N1CCC[C@H](C[NH3+])C1 82635746 343608614 /nfs/dbraw/zinc/60/86/14/343608614.db2.gz AAHPXQRIHIUZMG-MRVPVSSYSA-N 1 0 185.271 0.339 20 0 ACADRO CN(CC[NH3+])C(=O)c1ccccc1N 82637026 343608617 /nfs/dbraw/zinc/60/86/17/343608617.db2.gz QUFWLWLJHCPFJX-UHFFFAOYSA-N 1 0 193.250 0.300 20 0 ACADRO CN(C(=O)NCC[NH3+])C1CCCC1 82635795 343608619 /nfs/dbraw/zinc/60/86/19/343608619.db2.gz BQMVHWCSFBXZSK-UHFFFAOYSA-N 1 0 185.271 0.529 20 0 ACADRO CN(CC[NH3+])C(=O)NC1CCCC1 82635775 343608661 /nfs/dbraw/zinc/60/86/61/343608661.db2.gz ZDFXFJFLBQYLNP-UHFFFAOYSA-N 1 0 185.271 0.529 20 0 ACADRO CN(C)C(=O)N1CCC[C@@H](C[NH3+])C1 82635747 343608671 /nfs/dbraw/zinc/60/86/71/343608671.db2.gz AAHPXQRIHIUZMG-QMMMGPOBSA-N 1 0 185.271 0.339 20 0 ACADRO C[C@H](C[NH3+])N(C)C(=O)c1ccncc1 82637042 343608678 /nfs/dbraw/zinc/60/86/78/343608678.db2.gz IGQOBQLLCCFURW-MRVPVSSYSA-N 1 0 193.250 0.501 20 0 ACADRO Cc1cc(CN2CCC[C@@H]2C[NH3+])on1 82637511 343608880 /nfs/dbraw/zinc/60/88/80/343608880.db2.gz MURVJJRGUXFLRK-SECBINFHSA-N 1 0 195.266 0.906 20 0 ACADRO CC(C)N(C)C(=O)N1CC[C@H](C[NH3+])C1 82638540 343608926 /nfs/dbraw/zinc/60/89/26/343608926.db2.gz DAOXBCGIFFVFTQ-SECBINFHSA-N 1 0 199.298 0.727 20 0 ACADRO CNC(=O)N[C@H](C[NH3+])C1CCCCC1 82638551 343608985 /nfs/dbraw/zinc/60/89/85/343608985.db2.gz LGESQHCVWKIENH-SECBINFHSA-N 1 0 199.298 0.823 20 0 ACADRO Cc1cccc(NC(=O)NCC[NH3+])n1 82637223 343608988 /nfs/dbraw/zinc/60/89/88/343608988.db2.gz XIBFRUUBFGBYNK-UHFFFAOYSA-N 1 0 194.238 0.470 20 0 ACADRO C[C@H](C[NH3+])NC(=O)N1CCCCCC1 82638510 343609043 /nfs/dbraw/zinc/60/90/43/343609043.db2.gz LXWRYEACKRXEPM-SECBINFHSA-N 1 0 199.298 0.919 20 0 ACADRO CC[C@H]1CCCN(C(=O)NCC[NH3+])C1 82638572 343609056 /nfs/dbraw/zinc/60/90/56/343609056.db2.gz XOCPDHPFNFSEKZ-VIFPVBQESA-N 1 0 199.298 0.777 20 0 ACADRO CN(C)C(=O)N1CCCC[C@@H]1CC[NH3+] 82638535 343609113 /nfs/dbraw/zinc/60/91/13/343609113.db2.gz KDTDYDNFZCCOBS-SECBINFHSA-N 1 0 199.298 0.871 20 0 ACADRO CC1CCN(C(=O)N[C@H](C)C[NH3+])CC1 82638508 343609135 /nfs/dbraw/zinc/60/91/35/343609135.db2.gz KXJMPQVREPCKBW-SECBINFHSA-N 1 0 199.298 0.775 20 0 ACADRO Cc1cc(CN2CCC[C@@H]2C[NH3+])no1 82637513 343609174 /nfs/dbraw/zinc/60/91/74/343609174.db2.gz CRQMRGFFRXTFMS-SNVBAGLBSA-N 1 0 195.266 0.906 20 0 ACADRO CN(C)C(=O)N1CCCC[C@H]1CC[NH3+] 82638536 343609195 /nfs/dbraw/zinc/60/91/95/343609195.db2.gz KDTDYDNFZCCOBS-VIFPVBQESA-N 1 0 199.298 0.871 20 0 ACADRO CC(C)N(C)C(=O)N1CCC[C@@H]1C[NH3+] 82638532 343609206 /nfs/dbraw/zinc/60/92/06/343609206.db2.gz ODMNBPNMTQDQCC-SECBINFHSA-N 1 0 199.298 0.870 20 0 ACADRO Cc1nc(C)c(C(=O)NCC[NH3+])s1 82638490 343609208 /nfs/dbraw/zinc/60/92/08/343609208.db2.gz WZJRLXMINIFIBL-UHFFFAOYSA-N 1 0 199.279 0.448 20 0 ACADRO CC[C@H]1CCCCN1C(=O)NCC[NH3+] 82638570 343609213 /nfs/dbraw/zinc/60/92/13/343609213.db2.gz OEWKVJCCQXRBLV-VIFPVBQESA-N 1 0 199.298 0.919 20 0 ACADRO CNC(=O)N[C@@H](C[NH3+])C1CCCCC1 82638550 343609246 /nfs/dbraw/zinc/60/92/46/343609246.db2.gz LGESQHCVWKIENH-VIFPVBQESA-N 1 0 199.298 0.823 20 0 ACADRO CN(CC[NH3+])C(=O)N(C)C1CCCC1 82638542 343609263 /nfs/dbraw/zinc/60/92/63/343609263.db2.gz BMOUESYQYVKALS-UHFFFAOYSA-N 1 0 199.298 0.871 20 0 ACADRO CC1(NC(=O)NCC[NH3+])CCCCC1 82638582 343609279 /nfs/dbraw/zinc/60/92/79/343609279.db2.gz LIOYVKHAZWOFAH-UHFFFAOYSA-N 1 0 199.298 0.967 20 0 ACADRO CN(C(=O)NCC[NH3+])C1CCCCC1 82638543 343609281 /nfs/dbraw/zinc/60/92/81/343609281.db2.gz PUALPJFLMCWEBB-UHFFFAOYSA-N 1 0 199.298 0.919 20 0 ACADRO C[NH+](C)[C@@H]1CCCN(CCCO)C1 82681516 343609570 /nfs/dbraw/zinc/60/95/70/343609570.db2.gz QJVMCGYXKGPSML-SNVBAGLBSA-N 1 0 186.299 0.395 20 0 ACADRO C[C@H]1CO[C@@H](C(F)(F)F)C[NH2+]1 82681412 343609764 /nfs/dbraw/zinc/60/97/64/343609764.db2.gz LUMNOIAAEIAHKT-CRCLSJGQSA-N 1 0 169.146 0.926 20 0 in-vitro ACADRO CC[C@](C)(O)C[NH2+]Cc1cncn1C 82687161 343610058 /nfs/dbraw/zinc/61/00/58/343610058.db2.gz JNPDTFOHMCPNSZ-JTQLQIEISA-N 1 0 197.282 0.671 20 0 ACADRO CC[C@@](C)(O)C[NH2+]Cc1c[nH]nc1C 82687136 343610191 /nfs/dbraw/zinc/61/01/91/343610191.db2.gz YKWLXAPHXKGXMK-SNVBAGLBSA-N 1 0 197.282 0.969 20 0 ACADRO CC[C@](C)(O)C[NH2+]Cc1cnn(C)c1 82687147 343610315 /nfs/dbraw/zinc/61/03/15/343610315.db2.gz QCYIDAJOEYERDS-JTQLQIEISA-N 1 0 197.282 0.671 20 0 ACADRO CC[C@](C)(O)C[NH2+]Cc1c[nH]nc1C 82687479 343610320 /nfs/dbraw/zinc/61/03/20/343610320.db2.gz YKWLXAPHXKGXMK-JTQLQIEISA-N 1 0 197.282 0.969 20 0 ACADRO CC(C)(O)C[NH2+]Cc1ncc[nH]1 82687391 343610326 /nfs/dbraw/zinc/61/03/26/343610326.db2.gz 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343611467 /nfs/dbraw/zinc/61/14/67/343611467.db2.gz JIDIPRSLFMAIFL-JTQLQIEISA-N 1 0 195.266 0.281 20 0 ACADRO C[C@H]([NH2+]Cc1ncc[nH]1)C(C)(C)O 82717421 343611564 /nfs/dbraw/zinc/61/15/64/343611564.db2.gz NSXXRVSJHLYYHL-ZETCQYMHSA-N 1 0 183.255 0.659 20 0 ACADRO C[C@H]([NH2+]Cc1cc[nH]n1)C(C)(C)O 82717427 343611573 /nfs/dbraw/zinc/61/15/73/343611573.db2.gz YOHNKAXCZRXVGQ-ZETCQYMHSA-N 1 0 183.255 0.659 20 0 ACADRO Cn1cncc1C[NH2+]C(C)(C)CO 82717524 343611666 /nfs/dbraw/zinc/61/16/66/343611666.db2.gz IBRBQHWQHAYRHC-UHFFFAOYSA-N 1 0 183.255 0.281 20 0 ACADRO Cc1n[nH]cc1C[NH2+][C@@H](C)C(C)(C)O 82717417 343611675 /nfs/dbraw/zinc/61/16/75/343611675.db2.gz ODHAOJLWFQNBMS-QMMMGPOBSA-N 1 0 197.282 0.967 20 0 ACADRO OCCC[NH2+]Cc1ccc(CO)o1 82738086 343611838 /nfs/dbraw/zinc/61/18/38/343611838.db2.gz XZAZNVFHNIDXMO-UHFFFAOYSA-N 1 0 185.223 0.244 20 0 ACADRO CCOC(=O)[C@H](CC)N(C)CC[NH3+] 82759344 343611880 /nfs/dbraw/zinc/61/18/80/343611880.db2.gz VWPKERMPMWAKSU-QMMMGPOBSA-N 1 0 188.271 0.219 20 0 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ACADRO O[C@@H]1CCC[C@H]1C[NH2+]C1CCOCC1 84224852 343632303 /nfs/dbraw/zinc/63/23/03/343632303.db2.gz SDSSVMKUPGQTMS-GXSJLCMTSA-N 1 0 199.294 0.916 20 0 ACADRO CCc1nnc2n1CC[C@H](C[NH3+])C2 84302940 343633485 /nfs/dbraw/zinc/63/34/85/343633485.db2.gz BZAZCUFWBAMBAK-ZETCQYMHSA-N 1 0 180.255 0.362 20 0 ACADRO NC(=[NH2+])Cc1c[nH]nc1C(F)(F)F 84289670 343633517 /nfs/dbraw/zinc/63/35/17/343633517.db2.gz OOHAUJRQLLOLSM-UHFFFAOYSA-N 1 0 192.144 0.907 20 0 ACADRO Cc1cn2c(n1)C[C@@H](C[NH3+])CC2 84302908 343633548 /nfs/dbraw/zinc/63/35/48/343633548.db2.gz CKYCSNJVQSRFDD-QMMMGPOBSA-N 1 0 165.240 0.713 20 0 ACADRO Cc1cc(C(N)=[NH2+])cc(C)n1 84290236 343633552 /nfs/dbraw/zinc/63/35/52/343633552.db2.gz GOZHVOBOLKYGAT-UHFFFAOYSA-N 1 0 149.197 0.983 20 0 ACADRO Cc1nnc2n1CC[C@@H](C[NH3+])C2 84302922 343633577 /nfs/dbraw/zinc/63/35/77/343633577.db2.gz ATZXMJRISIVAEO-SSDOTTSWSA-N 1 0 166.228 0.108 20 0 ACADRO Cn1cc(C(N)=[NH2+])c(C(F)(F)F)n1 84297567 343633591 /nfs/dbraw/zinc/63/35/91/343633591.db2.gz 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CC[C@@H](CO)[NH2+]Cc1ccnn1CC 96033635 343693972 /nfs/dbraw/zinc/69/39/72/343693972.db2.gz INEFEOCMKCRWRU-VIFPVBQESA-N 1 0 197.282 0.764 20 0 ACADRO CCn1nccc1C[NH2+]C[C@@H](C)O 96033620 343693987 /nfs/dbraw/zinc/69/39/87/343693987.db2.gz ODWKWTVERMKLGI-MRVPVSSYSA-N 1 0 183.255 0.373 20 0 ACADRO CCn1nccc1C[NH2+]CC[C@@H](C)O 96033659 343694010 /nfs/dbraw/zinc/69/40/10/343694010.db2.gz MLPBNPBEDJAFBV-SECBINFHSA-N 1 0 197.282 0.764 20 0 ACADRO C[C@H]1OCC[C@H]1[NH2+]CC(C)(C)O 96033589 343694019 /nfs/dbraw/zinc/69/40/19/343694019.db2.gz PRYHFDSVHAUSDI-HTQZYQBOSA-N 1 0 173.256 0.524 20 0 ACADRO C[C@H]1OCC[C@H]1[NH2+]C1CCN(C)CC1 96033545 343694056 /nfs/dbraw/zinc/69/40/56/343694056.db2.gz QCWJBGNWGOXHDB-MWLCHTKSSA-N 1 0 198.310 0.848 20 0 ACADRO Cc1[nH]nc2c1C[C@H]([NH3+])CN2 96034479 343694191 /nfs/dbraw/zinc/69/41/91/343694191.db2.gz WZJUHVWPZFJERI-YFKPBYRVSA-N 1 0 152.201 0.013 20 0 in-vitro ACADRO Cc1ccc(C[NH2+]C(C)(CO)CO)o1 96033858 343694257 /nfs/dbraw/zinc/69/42/57/343694257.db2.gz CNKZGDXWGNIMPG-UHFFFAOYSA-N 1 0 199.250 0.421 20 0 ACADRO CC(CO)(CO)[NH2+]Cc1ccco1 96033861 343694327 /nfs/dbraw/zinc/69/43/27/343694327.db2.gz KQSBZHUOLZYXGS-UHFFFAOYSA-N 1 0 185.223 0.113 20 0 ACADRO Cc1cc(OC2C[NH2+]C2)cc(=O)n1C 96034693 343694463 /nfs/dbraw/zinc/69/44/63/343694463.db2.gz CDTMNAYBZJBZRV-UHFFFAOYSA-N 1 0 194.234 0.044 20 0 ACADRO CC[C@H](C)C[NH2+]C(C)(CO)CO 96033854 343694512 /nfs/dbraw/zinc/69/45/12/343694512.db2.gz NUVQMNXJXIZTOS-QMMMGPOBSA-N 1 0 175.272 0.365 20 0 ACADRO C[C@H](CC[NH3+])OC(F)F 96300589 343695523 /nfs/dbraw/zinc/69/55/23/343695523.db2.gz HMFRATILFYXVAY-SCSAIBSYSA-N 1 0 139.145 0.963 20 0 in-vitro ACADRO O=C([C@@H]1CCC[NH2+]1)N1CC[C@@H](F)C1 96177608 343694886 /nfs/dbraw/zinc/69/48/86/343694886.db2.gz VZTHEVPZHGVFET-SFYZADRCSA-N 1 0 186.230 0.309 20 0 ACADRO O=C([C@H]1CCC[NH2+]1)N1CC[C@@H](F)C1 96177607 343694913 /nfs/dbraw/zinc/69/49/13/343694913.db2.gz VZTHEVPZHGVFET-HTQZYQBOSA-N 1 0 186.230 0.309 20 0 ACADRO O=C([C@@H]1CCC[NH2+]1)N1CC[C@H](F)C1 96177606 343695048 /nfs/dbraw/zinc/69/50/48/343695048.db2.gz VZTHEVPZHGVFET-YUMQZZPRSA-N 1 0 186.230 0.309 20 0 ACADRO CC(C)[N@@H+]1CCN2C(=O)OC[C@H]2C1 96111337 343695112 /nfs/dbraw/zinc/69/51/12/343695112.db2.gz LCVIAORKBHSYBP-MRVPVSSYSA-N 1 0 184.239 0.531 20 0 biogenic,in-vitro ACADRO O=C([C@H]1CCC[NH2+]1)N1CC[C@H](F)C1 96177605 343695176 /nfs/dbraw/zinc/69/51/76/343695176.db2.gz VZTHEVPZHGVFET-JGVFFNPUSA-N 1 0 186.230 0.309 20 0 ACADRO Cn1ccc(C[NH2+]CC(C)(C)O)n1 96480857 343697146 /nfs/dbraw/zinc/69/71/46/343697146.db2.gz YPECRMQNNBLXGT-UHFFFAOYSA-N 1 0 183.255 0.281 20 0 ACADRO CC[C@](C)(O)C[NH2+]Cc1ccn(C)n1 96478449 343697187 /nfs/dbraw/zinc/69/71/87/343697187.db2.gz HMCONLZAKVWNHD-JTQLQIEISA-N 1 0 197.282 0.671 20 0 ACADRO CC[C@@](C)(O)C[NH2+]Cc1ccn(C)n1 96478450 343697200 /nfs/dbraw/zinc/69/72/00/343697200.db2.gz HMCONLZAKVWNHD-SNVBAGLBSA-N 1 0 197.282 0.671 20 0 ACADRO Cn1ccc(C[NH2+]CC2(C)COC2)n1 96514013 343697601 /nfs/dbraw/zinc/69/76/01/343697601.db2.gz NXMJELUESZTKNE-UHFFFAOYSA-N 1 0 195.266 0.546 20 0 ACADRO Cn1ccc(C[NH2+]C(C)(C)CO)n1 96630383 343700180 /nfs/dbraw/zinc/70/01/80/343700180.db2.gz UHKLINZITXFYOP-UHFFFAOYSA-N 1 0 183.255 0.281 20 0 ACADRO C[C@H]([NH2+]Cc1ccn(C)n1)C(C)(C)O 96630381 343700337 /nfs/dbraw/zinc/70/03/37/343700337.db2.gz JJPLKXNLKYJHQT-QMMMGPOBSA-N 1 0 197.282 0.669 20 0 ACADRO C[C@H](O)CC[NH2+]Cc1ccn(C)n1 96593347 343700345 /nfs/dbraw/zinc/70/03/45/343700345.db2.gz LXWPOZNNIZTVRC-QMMMGPOBSA-N 1 0 183.255 0.281 20 0 ACADRO Cc1n[nH]c(C)c1C[NH2+][C@H](C)CCO 96811571 343700661 /nfs/dbraw/zinc/70/06/61/343700661.db2.gz GRLPYRNCGJFBPR-SSDOTTSWSA-N 1 0 197.282 0.887 20 0 ACADRO CCn1cc(C[NH2+][C@H](C)CCO)cn1 96811737 343700636 /nfs/dbraw/zinc/70/06/36/343700636.db2.gz CGUAKXAIFNZTJO-SECBINFHSA-N 1 0 197.282 0.764 20 0 ACADRO Cc1n[nH]cc1C[NH2+][C@H](C)CCO 96811641 343700639 /nfs/dbraw/zinc/70/06/39/343700639.db2.gz ALBJAXJMOVNJSQ-SSDOTTSWSA-N 1 0 183.255 0.579 20 0 ACADRO CCn1cc(C[NH2+][C@@H](C)CCO)cn1 96811736 343700643 /nfs/dbraw/zinc/70/06/43/343700643.db2.gz CGUAKXAIFNZTJO-VIFPVBQESA-N 1 0 197.282 0.764 20 0 ACADRO C[C@H](CCO)[NH2+]Cc1cncn1C 96811401 343700647 /nfs/dbraw/zinc/70/06/47/343700647.db2.gz JZVBJTRKQMUOEW-MRVPVSSYSA-N 1 0 183.255 0.281 20 0 ACADRO C[C@@H](CCO)[NH2+]Cc1cnn(C)c1 96811364 343700649 /nfs/dbraw/zinc/70/06/49/343700649.db2.gz YWCVRXWIQKMEDU-QMMMGPOBSA-N 1 0 183.255 0.281 20 0 ACADRO C[C@@H](CCO)[NH2+]Cc1cccnc1 96811478 343700684 /nfs/dbraw/zinc/70/06/84/343700684.db2.gz SIRBYKHFLSYQTO-VIFPVBQESA-N 1 0 180.251 0.942 20 0 ACADRO C[C@H](CCO)[NH2+]Cc1ccn(C)n1 96811331 343700691 /nfs/dbraw/zinc/70/06/91/343700691.db2.gz RJAUQEBVOWVNFS-MRVPVSSYSA-N 1 0 183.255 0.281 20 0 ACADRO Cc1n[nH]c(C)c1C[NH2+][C@@H](C)CCO 96811570 343700694 /nfs/dbraw/zinc/70/06/94/343700694.db2.gz GRLPYRNCGJFBPR-ZETCQYMHSA-N 1 0 197.282 0.887 20 0 ACADRO C[C@H](CCO)[NH2+]Cc1ncc[nH]1 96811445 343700708 /nfs/dbraw/zinc/70/07/08/343700708.db2.gz YVYMVJALKLKMGL-SSDOTTSWSA-N 1 0 169.228 0.270 20 0 ACADRO C[C@@H](CCO)[NH2+]Cc1ccn(C)n1 96811330 343700779 /nfs/dbraw/zinc/70/07/79/343700779.db2.gz RJAUQEBVOWVNFS-QMMMGPOBSA-N 1 0 183.255 0.281 20 0 ACADRO C[C@@H](CCO)[NH2+]Cc1cc[nH]n1 96811728 343700795 /nfs/dbraw/zinc/70/07/95/343700795.db2.gz KFDUKQCEWJJOEZ-ZETCQYMHSA-N 1 0 169.228 0.270 20 0 ACADRO C[C@@H](CCO)[NH2+]Cc1cncn1C 96811400 343700803 /nfs/dbraw/zinc/70/08/03/343700803.db2.gz JZVBJTRKQMUOEW-QMMMGPOBSA-N 1 0 183.255 0.281 20 0 ACADRO CCn1ccnc1C[NH2+][C@H](C)CCO 96811657 343700834 /nfs/dbraw/zinc/70/08/34/343700834.db2.gz PKCMWHSFWVBEIS-SECBINFHSA-N 1 0 197.282 0.764 20 0 ACADRO C[C@@H](CCO)[NH2+]Cc1cccn1C 96811764 343700841 /nfs/dbraw/zinc/70/08/41/343700841.db2.gz CAALISNLXXHHQI-VIFPVBQESA-N 1 0 182.267 0.886 20 0 ACADRO C[C@H](CCO)[NH2+]Cc1cc[nH]n1 96811729 343700852 /nfs/dbraw/zinc/70/08/52/343700852.db2.gz KFDUKQCEWJJOEZ-SSDOTTSWSA-N 1 0 169.228 0.270 20 0 ACADRO CCn1ccnc1C[NH2+][C@@H](C)CCO 96811656 343700883 /nfs/dbraw/zinc/70/08/83/343700883.db2.gz PKCMWHSFWVBEIS-VIFPVBQESA-N 1 0 197.282 0.764 20 0 ACADRO C[C@H](CCO)[NH2+]Cc1cccn1C 96811765 343700931 /nfs/dbraw/zinc/70/09/31/343700931.db2.gz CAALISNLXXHHQI-SECBINFHSA-N 1 0 182.267 0.886 20 0 ACADRO C[C@H](CCO)[NH2+]Cc1cccnc1 96811479 343700964 /nfs/dbraw/zinc/70/09/64/343700964.db2.gz SIRBYKHFLSYQTO-SECBINFHSA-N 1 0 180.251 0.942 20 0 ACADRO C[C@H](CCO)[NH2+]Cc1cnn(C)c1 96811365 343700978 /nfs/dbraw/zinc/70/09/78/343700978.db2.gz YWCVRXWIQKMEDU-MRVPVSSYSA-N 1 0 183.255 0.281 20 0 ACADRO CC[C@](C)(CO)[NH2+]Cc1ccn(C)n1 96832923 343701241 /nfs/dbraw/zinc/70/12/41/343701241.db2.gz UFPDVCRAGLXCHX-SNVBAGLBSA-N 1 0 197.282 0.671 20 0 ACADRO C[C@@H](CCO)[NH2+]Cc1ccncc1 96811834 343701368 /nfs/dbraw/zinc/70/13/68/343701368.db2.gz MOQHKMCBLJVCPP-VIFPVBQESA-N 1 0 180.251 0.942 20 0 ACADRO CC[C@@H](COC)[NH2+]Cc1ccn(C)n1 96811863 343701423 /nfs/dbraw/zinc/70/14/23/343701423.db2.gz BTSVLUDGPPIZEZ-VIFPVBQESA-N 1 0 197.282 0.935 20 0 ACADRO C[C@H](CCO)[NH2+]Cc1ccncc1 96811835 343701472 /nfs/dbraw/zinc/70/14/72/343701472.db2.gz MOQHKMCBLJVCPP-SECBINFHSA-N 1 0 180.251 0.942 20 0 ACADRO CC[C@H](COC)[NH2+]Cc1ccn(C)n1 96811864 343701517 /nfs/dbraw/zinc/70/15/17/343701517.db2.gz BTSVLUDGPPIZEZ-SECBINFHSA-N 1 0 197.282 0.935 20 0 ACADRO CC[C@@](C)(CO)[NH2+]Cc1ccn(C)n1 96832922 343701588 /nfs/dbraw/zinc/70/15/88/343701588.db2.gz UFPDVCRAGLXCHX-JTQLQIEISA-N 1 0 197.282 0.671 20 0 ACADRO C[C@H](CCO)C[NH2+]Cc1ccn(C)n1 97604903 343702531 /nfs/dbraw/zinc/70/25/31/343702531.db2.gz JYJZCGKCHCCDGO-SECBINFHSA-N 1 0 197.282 0.528 20 0 ACADRO C[C@@H](CCO)C[NH2+]Cc1ccn(C)n1 97604901 343702547 /nfs/dbraw/zinc/70/25/47/343702547.db2.gz JYJZCGKCHCCDGO-VIFPVBQESA-N 1 0 197.282 0.528 20 0 ACADRO C[C@@H](CCO)[NH2+]Cc1ccc(CO)o1 97603117 343702656 /nfs/dbraw/zinc/70/26/56/343702656.db2.gz RCHHDGGKTOZWBE-QMMMGPOBSA-N 1 0 199.250 0.632 20 0 ACADRO C[C@H](CCO)[NH2+]Cc1ccc(CO)o1 97603119 343702705 /nfs/dbraw/zinc/70/27/05/343702705.db2.gz RCHHDGGKTOZWBE-MRVPVSSYSA-N 1 0 199.250 0.632 20 0 ACADRO FC(F)(F)[C@@H]1O[C@@H]2C[NH2+][C@H]1C2 97759002 343703457 /nfs/dbraw/zinc/70/34/57/343703457.db2.gz LXNCGDHRXNFXPZ-VAYJURFESA-N 1 0 167.130 0.678 20 0 ACADRO CC(=O)NC[C@@]1(C)CCC[NH2+]1 97911618 343704062 /nfs/dbraw/zinc/70/40/62/343704062.db2.gz RWBRBQNVAJHTIA-MRVPVSSYSA-N 1 0 156.229 0.265 20 0 ACADRO CC(=O)NC[C@]1(C)CCC[NH2+]1 97911617 343704364 /nfs/dbraw/zinc/70/43/64/343704364.db2.gz RWBRBQNVAJHTIA-QMMMGPOBSA-N 1 0 156.229 0.265 20 0 ACADRO O=C(NCC(F)F)[C@@H]1CCC[NH2+]1 98003072 343704945 /nfs/dbraw/zinc/70/49/45/343704945.db2.gz WOVIBGRHEBLALO-YFKPBYRVSA-N 1 0 178.182 0.120 20 0 ACADRO CCn1ccnc1[C@H]1OCC[C@@H]1[NH3+] 98095573 343704991 /nfs/dbraw/zinc/70/49/91/343704991.db2.gz PQVKUXJEKKIHHU-YUMQZZPRSA-N 1 0 181.239 0.692 20 0 ACADRO CN(C)c1ccc(C[NH3+])o1 98108508 343705424 /nfs/dbraw/zinc/70/54/24/343705424.db2.gz SOEPOAHDGICTRQ-UHFFFAOYSA-N 1 0 140.186 0.804 20 0 ACADRO CC(C)[C@@H]1C(=O)NCC[N@H+]1C 98113588 343705446 /nfs/dbraw/zinc/70/54/46/343705446.db2.gz 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101533389 343723958 /nfs/dbraw/zinc/72/39/58/343723958.db2.gz LLTOKSKOGNTEPD-VQVTYTSYSA-N 1 0 129.203 0.352 20 0 ACADRO C[C@@H]1CC[C@H](O)[C@H]1C[NH3+] 101533367 343724161 /nfs/dbraw/zinc/72/41/61/343724161.db2.gz BNCAAOHCBFZJEN-VQVTYTSYSA-N 1 0 129.203 0.352 20 0 ACADRO CN1CC[C@H]([NH2+][C@H]2CCSC2)C1 101618069 343724415 /nfs/dbraw/zinc/72/44/15/343724415.db2.gz LBIXELSFLKJYNG-IUCAKERBSA-N 1 0 186.324 0.786 20 0 ACADRO CN1CC[C@@H]([NH2+][C@H]2CCSC2)C1 101618073 343724538 /nfs/dbraw/zinc/72/45/38/343724538.db2.gz LBIXELSFLKJYNG-BDAKNGLRSA-N 1 0 186.324 0.786 20 0 ACADRO CN1CC[C@H](C[NH3+])[C@H]1C(F)(F)F 102132571 343725340 /nfs/dbraw/zinc/72/53/40/343725340.db2.gz GYHWIZYKSBGCGR-RITPCOANSA-N 1 0 182.189 0.828 20 0 ACADRO C[C@H](O)CC[NH2+][C@H]1CCO[C@@H]1C 102231165 343725542 /nfs/dbraw/zinc/72/55/42/343725542.db2.gz XGSHVWLMUBFNBR-YIZRAAEISA-N 1 0 173.256 0.524 20 0 ACADRO C[C@H](O)C[NH2+]C1C[C@@H](C)O[C@H](C)C1 102231397 343725565 /nfs/dbraw/zinc/72/55/65/343725565.db2.gz 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187.283 0.726 20 0 ACADRO C[C@@H]1C[C@@H](C)[N@H+](CCOCCO)C1 125705397 343791506 /nfs/dbraw/zinc/79/15/06/343791506.db2.gz DFKZMBZWACYLDO-NXEZZACHSA-N 1 0 187.283 0.726 20 0 ACADRO CC[C@@H](CCO)[NH2+]Cc1c[nH]nc1C 125777640 343791724 /nfs/dbraw/zinc/79/17/24/343791724.db2.gz QLYJIIVPBXCRJP-JTQLQIEISA-N 1 0 197.282 0.969 20 0 ACADRO CC[C@@H](CCO)[NH2+]Cc1cc[nH]n1 125770361 343791848 /nfs/dbraw/zinc/79/18/48/343791848.db2.gz XVBNUTKNKNPQJC-QMMMGPOBSA-N 1 0 183.255 0.660 20 0 ACADRO CC[C@H](CCO)[NH2+]Cc1c[nH]nc1C 125777869 343792170 /nfs/dbraw/zinc/79/21/70/343792170.db2.gz QLYJIIVPBXCRJP-SNVBAGLBSA-N 1 0 197.282 0.969 20 0 ACADRO CC[C@H](CCO)[NH2+]Cc1cc[nH]n1 125770604 343792222 /nfs/dbraw/zinc/79/22/22/343792222.db2.gz XVBNUTKNKNPQJC-MRVPVSSYSA-N 1 0 183.255 0.660 20 0 ACADRO CC[C@H](CCO)[NH2+]Cc1ncc[nH]1 125790847 343792320 /nfs/dbraw/zinc/79/23/20/343792320.db2.gz JCMONJHJESFRRT-MRVPVSSYSA-N 1 0 183.255 0.660 20 0 ACADRO CC[C@H](CCO)[NH2+]Cc1cnn(C)c1 125789816 343792391 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C[NH2+]CCC(=O)N1C[C@H]2CCC[C@H]2C1 126206036 343793049 /nfs/dbraw/zinc/79/30/49/343793049.db2.gz PTGJBTHTBUEZNG-AOOOYVTPSA-N 1 0 196.294 0.854 20 0 ACADRO CN(C(=O)[C@@H]1CCC[NH2+]1)C1CCC1 126337828 343793342 /nfs/dbraw/zinc/79/33/42/343793342.db2.gz YTEDKQJLBSVPCL-VIFPVBQESA-N 1 0 182.267 0.749 20 0 ACADRO CCSCC[N@@H+]1CC[C@@H](O)C1 126258550 343793133 /nfs/dbraw/zinc/79/31/33/343793133.db2.gz RUDQOVILWZXLAF-MRVPVSSYSA-N 1 0 175.297 0.806 20 0 ACADRO CSCC[N@H+](C)C[C@H](C)O 126277090 343793543 /nfs/dbraw/zinc/79/35/43/343793543.db2.gz PSVRUULPZUDLCS-ZETCQYMHSA-N 1 0 163.286 0.662 20 0 ACADRO CN(C(=O)[C@H]1CCC[NH2+]1)C1CCC1 126338050 343793572 /nfs/dbraw/zinc/79/35/72/343793572.db2.gz YTEDKQJLBSVPCL-SECBINFHSA-N 1 0 182.267 0.749 20 0 ACADRO CSCC[N@H+](C)C[C@@H](C)O 126277279 343793621 /nfs/dbraw/zinc/79/36/21/343793621.db2.gz PSVRUULPZUDLCS-SSDOTTSWSA-N 1 0 163.286 0.662 20 0 ACADRO Cc1ccoc1C[NH2+]CCOCCO 126636476 343795067 /nfs/dbraw/zinc/79/50/67/343795067.db2.gz 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198.266 0.668 20 0 ACADRO O=C([C@@H]1CCC[NH2+]1)N1CCCCO1 164312198 344241257 /nfs/dbraw/zinc/24/12/57/344241257.db2.gz KARCIDQTTAYYOM-QMMMGPOBSA-N 1 0 184.239 0.292 20 0 ACADRO COC[C@H](CCO)[NH2+]C1CCCC1 164303579 344241392 /nfs/dbraw/zinc/24/13/92/344241392.db2.gz RJSNFLCCJJYQOX-JTQLQIEISA-N 1 0 187.283 0.916 20 0 ACADRO C[C@H](C[S@@](C)=O)[NH2+]CC1CC1 164329014 344241587 /nfs/dbraw/zinc/24/15/87/344241587.db2.gz FCRSKJIFQHBIHV-HQJQHLMTSA-N 1 0 175.297 0.753 20 0 ACADRO C[C@@H](C[S@@](C)=O)[NH2+]CC1CC1 164328911 344241632 /nfs/dbraw/zinc/24/16/32/344241632.db2.gz FCRSKJIFQHBIHV-CPCISQLKSA-N 1 0 175.297 0.753 20 0 ACADRO C[C@H](C[NH2+]Cc1ncc[nH]1)C[C@@H](C)O 164332375 344241657 /nfs/dbraw/zinc/24/16/57/344241657.db2.gz PEAUTFHFIGILFP-DTWKUNHWSA-N 1 0 197.282 0.906 20 0 ACADRO CC(C)C[NH2+][C@H](C)C[S@](C)=O 164328315 344241665 /nfs/dbraw/zinc/24/16/65/344241665.db2.gz OMLSKUDIUZGEDF-LDYMZIIASA-N 1 0 177.313 0.999 20 0 ACADRO C[C@H](C[S@](C)=O)[NH2+]CC1CC1 164328809 344241740 /nfs/dbraw/zinc/24/17/40/344241740.db2.gz FCRSKJIFQHBIHV-RDDDGLTNSA-N 1 0 175.297 0.753 20 0 ACADRO CC(C)C[NH2+][C@@H](C)C[S@](C)=O 164328185 344241805 /nfs/dbraw/zinc/24/18/05/344241805.db2.gz OMLSKUDIUZGEDF-GZMMTYOYSA-N 1 0 177.313 0.999 20 0 ACADRO C[C@@H](C[S@](C)=O)[NH2+]CC1CC1 164328680 344241842 /nfs/dbraw/zinc/24/18/42/344241842.db2.gz FCRSKJIFQHBIHV-WRWORJQWSA-N 1 0 175.297 0.753 20 0 ACADRO C[C@H](O)C[C@H](C)C[NH2+]Cc1ncc[nH]1 164332582 344241917 /nfs/dbraw/zinc/24/19/17/344241917.db2.gz PEAUTFHFIGILFP-IUCAKERBSA-N 1 0 197.282 0.906 20 0 ACADRO CC(C)C[NH2+][C@H](C)C[S@@](C)=O 164328550 344241930 /nfs/dbraw/zinc/24/19/30/344241930.db2.gz OMLSKUDIUZGEDF-KCJUWKMLSA-N 1 0 177.313 0.999 20 0 ACADRO CC(C)C[NH2+][C@@H](C)C[S@@](C)=O 164328439 344241945 /nfs/dbraw/zinc/24/19/45/344241945.db2.gz OMLSKUDIUZGEDF-KWQFWETISA-N 1 0 177.313 0.999 20 0 ACADRO C[C@H](O)C[C@@H](C)C[NH2+]Cc1ncc[nH]1 164332692 344241957 /nfs/dbraw/zinc/24/19/57/344241957.db2.gz PEAUTFHFIGILFP-BDAKNGLRSA-N 1 0 197.282 0.906 20 0 ACADRO C[C@@H](O)C[C@@H](C)C[NH2+]Cc1ncc[nH]1 164332476 344241980 /nfs/dbraw/zinc/24/19/80/344241980.db2.gz PEAUTFHFIGILFP-RKDXNWHRSA-N 1 0 197.282 0.906 20 0 ACADRO CCC(=O)C[C@H]1CC[NH2+]C1 164334407 344242134 /nfs/dbraw/zinc/24/21/34/344242134.db2.gz RXCUOROSDJCCJJ-SSDOTTSWSA-N 1 0 141.214 0.965 20 0 ACADRO CCC(=O)C[C@@H]1CC[NH2+]C1 164334293 344242377 /nfs/dbraw/zinc/24/23/77/344242377.db2.gz RXCUOROSDJCCJJ-ZETCQYMHSA-N 1 0 141.214 0.965 20 0 ACADRO COC1CCC(O)([C@@H](C)C[NH3+])CC1 164362813 344243105 /nfs/dbraw/zinc/24/31/05/344243105.db2.gz UTENRPUDFHNQHH-IDKOKCKLSA-N 1 0 187.283 0.901 20 0 ACADRO COC1CCC(O)(CC[NH3+])CC1 164363199 344243158 /nfs/dbraw/zinc/24/31/58/344243158.db2.gz WLBIAILXEBWCOX-UHFFFAOYSA-N 1 0 173.256 0.655 20 0 ACADRO COC1CCC(O)([C@H](C)C[NH3+])CC1 164362934 344243230 /nfs/dbraw/zinc/24/32/30/344243230.db2.gz UTENRPUDFHNQHH-XNWIYYODSA-N 1 0 187.283 0.901 20 0 ACADRO CC[C@@H]([NH3+])C[C@H](C)O 164399305 344244119 /nfs/dbraw/zinc/24/41/19/344244119.db2.gz FQXRRPAWODYRLV-NTSWFWBYSA-N 1 0 117.192 0.495 20 0 in-vitro ACADRO CC[C@H]([NH3+])C[C@H](C)O 164399186 344244131 /nfs/dbraw/zinc/24/41/31/344244131.db2.gz FQXRRPAWODYRLV-WDSKDSINSA-N 1 0 117.192 0.495 20 0 in-vitro ACADRO CC[C@H]([NH3+])C[C@@H](C)O 164398939 344244231 /nfs/dbraw/zinc/24/42/31/344244231.db2.gz FQXRRPAWODYRLV-RITPCOANSA-N 1 0 117.192 0.495 20 0 in-vitro ACADRO [NH3+][C@@H]1CCC[C@H]2C[N@H+](CC(=O)[O-])C[C@H]12 164403383 344244675 /nfs/dbraw/zinc/24/46/75/344244675.db2.gz MWPHJHZFUXYKBD-XHNCKOQMSA-N 1 0 198.266 0.130 20 0 ACADRO COC[C@H](C)[NH2+][C@H](C)C[S@](C)=O 164469420 344245629 /nfs/dbraw/zinc/24/56/29/344245629.db2.gz RZSHGMRJENEDSQ-JOAULVNJSA-N 1 0 193.312 0.378 20 0 ACADRO CNC(=S)N[C@@H](C)C[NH+](C)C 164471086 344245688 /nfs/dbraw/zinc/24/56/88/344245688.db2.gz GAWSUQYMYGFOEX-LURJTMIESA-N 1 0 175.301 0.030 20 0 ACADRO COC[C@H](C)[NH2+][C@@H](C)C[S@](C)=O 164469196 344245748 /nfs/dbraw/zinc/24/57/48/344245748.db2.gz RZSHGMRJENEDSQ-YVZVNANGSA-N 1 0 193.312 0.378 20 0 ACADRO CC(C)(C)c1cn(C2C[NH2+]C2)nn1 164570500 344246800 /nfs/dbraw/zinc/24/68/00/344246800.db2.gz KWQYLQHBVPPAEX-UHFFFAOYSA-N 1 0 180.255 0.720 20 0 ACADRO C[C@H]1C[N@H+](CCCO)CC[C@@H]1O 164623620 344248056 /nfs/dbraw/zinc/24/80/56/344248056.db2.gz LEYIBAZYACZKRN-IUCAKERBSA-N 1 0 173.256 0.072 20 0 ACADRO C[C@@H]1C[N@H+](CCCO)CC[C@@H]1O 164623500 344248083 /nfs/dbraw/zinc/24/80/83/344248083.db2.gz LEYIBAZYACZKRN-BDAKNGLRSA-N 1 0 173.256 0.072 20 0 ACADRO CC[C@H](O)C[N@@H+]1CC[C@H](O)[C@H](C)C1 164636345 344248197 /nfs/dbraw/zinc/24/81/97/344248197.db2.gz WXDRYDUTBMUZAT-UTLUCORTSA-N 1 0 187.283 0.460 20 0 ACADRO C[C@@H]1C[N@H+](CC(C)(C)O)CC[C@@H]1O 164639713 344248377 /nfs/dbraw/zinc/24/83/77/344248377.db2.gz XMFJXTGTRFEOMA-BDAKNGLRSA-N 1 0 187.283 0.460 20 0 ACADRO C[C@H]1C[N@H+](CC(C)(C)O)CC[C@@H]1O 164639835 344248607 /nfs/dbraw/zinc/24/86/07/344248607.db2.gz XMFJXTGTRFEOMA-IUCAKERBSA-N 1 0 187.283 0.460 20 0 ACADRO C[C@H]1C[N@H+](Cc2ccno2)CC[C@@H]1O 164667285 344249109 /nfs/dbraw/zinc/24/91/09/344249109.db2.gz KIUVUELBEDCMNA-WPRPVWTQSA-N 1 0 196.250 0.877 20 0 ACADRO C[C@@H]1C[N@H+](Cc2ccno2)CC[C@@H]1O 164667180 344249380 /nfs/dbraw/zinc/24/93/80/344249380.db2.gz KIUVUELBEDCMNA-SCZZXKLOSA-N 1 0 196.250 0.877 20 0 ACADRO C[C@@H]1CC[C@H](NC(=O)N(C)C)C[NH2+]1 164712210 344250382 /nfs/dbraw/zinc/25/03/82/344250382.db2.gz OZIZYFLHOVWMKG-SFYZADRCSA-N 1 0 185.271 0.398 20 0 ACADRO C[C@H]1CC[C@@H](NC(=O)N(C)C)C[NH2+]1 164712591 344250405 /nfs/dbraw/zinc/25/04/05/344250405.db2.gz OZIZYFLHOVWMKG-JGVFFNPUSA-N 1 0 185.271 0.398 20 0 ACADRO C[C@@H]1CC[C@@H](NC(=O)N(C)C)C[NH2+]1 164712466 344250533 /nfs/dbraw/zinc/25/05/33/344250533.db2.gz OZIZYFLHOVWMKG-HTQZYQBOSA-N 1 0 185.271 0.398 20 0 ACADRO C[C@H]1CC[C@H](NC(=O)N(C)C)C[NH2+]1 164712338 344250561 /nfs/dbraw/zinc/25/05/61/344250561.db2.gz OZIZYFLHOVWMKG-YUMQZZPRSA-N 1 0 185.271 0.398 20 0 ACADRO Cn1nccc1[C@@H](O)[C@@H]1CCCC[NH2+]1 164741827 344251494 /nfs/dbraw/zinc/25/14/94/344251494.db2.gz PZILACWLAUUOBE-WPRPVWTQSA-N 1 0 195.266 0.596 20 0 ACADRO Cn1nccc1[C@@H](O)[C@H]1CCCC[NH2+]1 164742066 344251538 /nfs/dbraw/zinc/25/15/38/344251538.db2.gz PZILACWLAUUOBE-SCZZXKLOSA-N 1 0 195.266 0.596 20 0 ACADRO Cn1nccc1[C@H](O)[C@@H]1CCCC[NH2+]1 164741711 344251552 /nfs/dbraw/zinc/25/15/52/344251552.db2.gz PZILACWLAUUOBE-WCBMZHEXSA-N 1 0 195.266 0.596 20 0 ACADRO C[C@@H](C[NH3+])[C@H](O)c1ccnn1C 164813173 344252445 /nfs/dbraw/zinc/25/24/45/344252445.db2.gz KWSSGUBMXLADGK-XPUUQOCRSA-N 1 0 169.228 0.048 20 0 ACADRO CCSCC[NH2+]C[C@@H](C)CO 164796242 344252667 /nfs/dbraw/zinc/25/26/67/344252667.db2.gz DMWRFOXEJHTDDA-MRVPVSSYSA-N 1 0 177.313 0.958 20 0 ACADRO CCSCC[NH2+]C[C@H](C)CO 164796354 344252718 /nfs/dbraw/zinc/25/27/18/344252718.db2.gz DMWRFOXEJHTDDA-QMMMGPOBSA-N 1 0 177.313 0.958 20 0 ACADRO C[C@H](C[NH3+])[C@H](O)c1ccnn1C 164813295 344252758 /nfs/dbraw/zinc/25/27/58/344252758.db2.gz KWSSGUBMXLADGK-SVRRBLITSA-N 1 0 169.228 0.048 20 0 ACADRO Cc1ccc(NC(=O)C2([NH3+])CC2)cn1 164831445 344252969 /nfs/dbraw/zinc/25/29/69/344252969.db2.gz LJKPIIQEGUBUCE-UHFFFAOYSA-N 1 0 191.234 0.820 20 0 ACADRO C[C@@H](C[NH3+])[C@@H](O)c1ccnn1C 164813423 344253069 /nfs/dbraw/zinc/25/30/69/344253069.db2.gz KWSSGUBMXLADGK-POYBYMJQSA-N 1 0 169.228 0.048 20 0 ACADRO C[C@H](C[NH3+])[C@@H](O)c1ccnn1C 164813550 344253172 /nfs/dbraw/zinc/25/31/72/344253172.db2.gz KWSSGUBMXLADGK-HTRCEHHLSA-N 1 0 169.228 0.048 20 0 ACADRO Cc1ccc(NC(=O)[C@@H](C)[NH3+])cn1 164826675 344253190 /nfs/dbraw/zinc/25/31/90/344253190.db2.gz RVWYAUGPNKCGCE-SSDOTTSWSA-N 1 0 179.223 0.676 20 0 ACADRO CC(C)[C@@H](CCO)[NH2+]Cc1cc[nH]n1 164854025 344253393 /nfs/dbraw/zinc/25/33/93/344253393.db2.gz NGJCYRSUWFQLPZ-SNVBAGLBSA-N 1 0 197.282 0.906 20 0 ACADRO CC(C)[C@H](CCO)[NH2+]Cc1cc[nH]n1 164854147 344253522 /nfs/dbraw/zinc/25/35/22/344253522.db2.gz NGJCYRSUWFQLPZ-JTQLQIEISA-N 1 0 197.282 0.906 20 0 ACADRO CC(C)n1cc(C[NH2+][C@@H](C)CO)cn1 164895467 344254180 /nfs/dbraw/zinc/25/41/80/344254180.db2.gz QMINHCNBVKRPBG-VIFPVBQESA-N 1 0 197.282 0.934 20 0 ACADRO C[C@@H]([NH3+])[C@@H](C)C(=O)N1CCCC1 164932024 344254588 /nfs/dbraw/zinc/25/45/88/344254588.db2.gz ZTYTXJAQVTZPKU-HTQZYQBOSA-N 1 0 170.256 0.592 20 0 ACADRO C[C@H]([NH3+])[C@@H](C)C(=O)N1CCCC1 164932243 344254643 /nfs/dbraw/zinc/25/46/43/344254643.db2.gz ZTYTXJAQVTZPKU-SFYZADRCSA-N 1 0 170.256 0.592 20 0 ACADRO C[C@H]([NH3+])[C@H](C)C(=O)N1CCCC1 164932141 344254846 /nfs/dbraw/zinc/25/48/46/344254846.db2.gz ZTYTXJAQVTZPKU-YUMQZZPRSA-N 1 0 170.256 0.592 20 0 ACADRO C[C@H](C(=O)NC1CC1)[C@@H](C)[NH3+] 164942148 344255099 /nfs/dbraw/zinc/25/50/99/344255099.db2.gz ZHOHUMUUJQWBHF-NTSWFWBYSA-N 1 0 156.229 0.248 20 0 ACADRO C[C@H]([NH3+])[C@H](C)C(=O)NC1CC1 164942396 344255163 /nfs/dbraw/zinc/25/51/63/344255163.db2.gz ZHOHUMUUJQWBHF-WDSKDSINSA-N 1 0 156.229 0.248 20 0 ACADRO C[C@@H]([NH3+])[C@@H](C)C(=O)NC1CC1 164942278 344255216 /nfs/dbraw/zinc/25/52/16/344255216.db2.gz ZHOHUMUUJQWBHF-PHDIDXHHSA-N 1 0 156.229 0.248 20 0 ACADRO C[C@H]([NH3+])[C@@H](C)C(=O)NC1CC1 164942515 344255344 /nfs/dbraw/zinc/25/53/44/344255344.db2.gz ZHOHUMUUJQWBHF-RITPCOANSA-N 1 0 156.229 0.248 20 0 ACADRO CCNC(=O)[C@@H](C)[C@H](C)[NH3+] 164946668 344255427 /nfs/dbraw/zinc/25/54/27/344255427.db2.gz NKTACDWSLINLBI-WDSKDSINSA-N 1 0 144.218 0.106 20 0 ACADRO CCNC(=O)[C@H](C)[C@H](C)[NH3+] 164946784 344255461 /nfs/dbraw/zinc/25/54/61/344255461.db2.gz NKTACDWSLINLBI-RITPCOANSA-N 1 0 144.218 0.106 20 0 ACADRO Cc1cc(NC(=O)[C@H](C)[C@@H](C)[NH3+])no1 164955662 344255481 /nfs/dbraw/zinc/25/54/81/344255481.db2.gz KNBGNOOCWNTWCB-RNFRBKRXSA-N 1 0 197.238 0.905 20 0 ACADRO CNC(=O)NCC1([NH+](C)C)CCC1 164958663 344255522 /nfs/dbraw/zinc/25/55/22/344255522.db2.gz KTWLYFLMOTWWBB-UHFFFAOYSA-N 1 0 185.271 0.400 20 0 ACADRO C[NH+](C)C1(CNC(N)=O)CCC1 164954536 344255701 /nfs/dbraw/zinc/25/57/01/344255701.db2.gz UIOIRBFVGWVKJD-UHFFFAOYSA-N 1 0 171.244 0.139 20 0 ACADRO CCNC(=O)[C@H](C)[C@@H](C)[NH3+] 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186.299 0.753 20 0 ACADRO CCC[C@H](C)[NH+]1C[C@H](O)[C@@H](O)C1 233335872 344700819 /nfs/dbraw/zinc/70/08/19/344700819.db2.gz KKFPWUVUUGSWCY-CIUDSAMLSA-N 1 0 173.256 0.212 20 0 ACADRO CCN(C)C(=O)N[C@@H]1CC[NH2+][C@H](C)C1 233435113 344701524 /nfs/dbraw/zinc/70/15/24/344701524.db2.gz MHQLWKSQNUZVOX-RKDXNWHRSA-N 1 0 199.298 0.788 20 0 ACADRO CCN(C)C(=O)N[C@H]1CC[NH2+][C@@H](C)C1 233436677 344701606 /nfs/dbraw/zinc/70/16/06/344701606.db2.gz MHQLWKSQNUZVOX-IUCAKERBSA-N 1 0 199.298 0.788 20 0 ACADRO CCN(C)C(=O)N1C[C@@H]([NH3+])[C@H](C)C1 233428070 344701771 /nfs/dbraw/zinc/70/17/71/344701771.db2.gz XXBPUUGZHAOGNN-HTQZYQBOSA-N 1 0 185.271 0.337 20 0 ACADRO CCN(C)C(=O)N[C@H]1CC[NH2+][C@H](C)C1 233436699 344701790 /nfs/dbraw/zinc/70/17/90/344701790.db2.gz MHQLWKSQNUZVOX-BDAKNGLRSA-N 1 0 199.298 0.788 20 0 ACADRO CCNC(=O)N1CC[C@@H](C)C[C@@H]1C[NH3+] 233481175 344702028 /nfs/dbraw/zinc/70/20/28/344702028.db2.gz ATUFREKLZYFODB-RKDXNWHRSA-N 1 0 199.298 0.775 20 0 ACADRO 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195.266 0.858 20 0 ACADRO C[C@@H]1CC[C@H](CNC(N)=[NH2+])O1 307396729 346015990 /nfs/dbraw/zinc/01/59/90/346015990.db2.gz SNTJEXQYQNZDDX-PHDIDXHHSA-N 1 0 157.217 0.037 20 0 ACADRO C[C@@H]1CC[C@@H](CNC(N)=[NH2+])O1 307396730 346016006 /nfs/dbraw/zinc/01/60/06/346016006.db2.gz SNTJEXQYQNZDDX-RITPCOANSA-N 1 0 157.217 0.037 20 0 ACADRO C[C@H]1CC[C@H](CNC(N)=[NH2+])O1 307396728 346016009 /nfs/dbraw/zinc/01/60/09/346016009.db2.gz SNTJEXQYQNZDDX-NTSWFWBYSA-N 1 0 157.217 0.037 20 0 ACADRO Cc1ncsc1NC(=O)[C@@H](C)C[NH3+] 307397772 346016748 /nfs/dbraw/zinc/01/67/48/346016748.db2.gz RNRSGRIDBNFVOF-YFKPBYRVSA-N 1 0 199.279 0.985 20 0 ACADRO CN(C(=O)[C@H]1C[C@]12CC[NH2+]C2)C1CC1 307397775 346016797 /nfs/dbraw/zinc/01/67/97/346016797.db2.gz ROFSFNPRFFNDGA-KOLCDFICSA-N 1 0 194.278 0.607 20 0 ACADRO CCc1cc(NC(=O)[C@H](C)[NH3+])n(C)n1 307397580 346016815 /nfs/dbraw/zinc/01/68/15/346016815.db2.gz RGZWAFKRXJWQBM-LURJTMIESA-N 1 0 196.254 0.268 20 0 ACADRO Cc1ncsc1NC(=O)[C@H](C)C[NH3+] 307397771 346016823 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ACADRO C1CNC(CN2CCC2)=[NH+]C1 307407941 346024205 /nfs/dbraw/zinc/02/42/05/346024205.db2.gz FCVHDSNGMRILQZ-UHFFFAOYSA-N 1 0 153.229 0.084 20 0 ACADRO C[C@@H]1C[N@@H+](C[C@@H](O)CF)C[C@@H]1C 307407951 346024334 /nfs/dbraw/zinc/02/43/34/346024334.db2.gz FCWDNFGZDUCDIM-YIZRAAEISA-N 1 0 175.247 0.905 20 0 ACADRO CCC1(CNC(N)=[NH2+])CCOCC1 307409155 346025572 /nfs/dbraw/zinc/02/55/72/346025572.db2.gz MZMMOHPSZGRKET-UHFFFAOYSA-N 1 0 185.271 0.676 20 0 ACADRO C[C@@H]([NH3+])c1cn(Cc2ncc[nH]2)nn1 307413574 346028113 /nfs/dbraw/zinc/02/81/13/346028113.db2.gz IOHXUWDIJFSPAB-ZCFIWIBFSA-N 1 0 192.226 0.069 20 0 ACADRO C[C@H]1CCC[N@H+]1[C@@H](C)C(=O)N(C)C 307414916 346029124 /nfs/dbraw/zinc/02/91/24/346029124.db2.gz UCPUPCURBHDQKV-IUCAKERBSA-N 1 0 184.283 0.947 20 0 ACADRO C[C@H]1CCC[N@H+]1[C@H](C)C(=O)N(C)C 307414915 346029211 /nfs/dbraw/zinc/02/92/11/346029211.db2.gz UCPUPCURBHDQKV-DTWKUNHWSA-N 1 0 184.283 0.947 20 0 ACADRO C[N@H+](CCO)CC1(C)CC1 307417154 346030209 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SWYHEIMEMKPAAF-IUCAKERBSA-N 1 0 184.283 0.982 20 0 ACADRO C[C@H]1CCCC[N@@H+]([C@H](C)C(N)=O)C1 307429004 346035327 /nfs/dbraw/zinc/03/53/27/346035327.db2.gz SWYHEIMEMKPAAF-DTWKUNHWSA-N 1 0 184.283 0.982 20 0 ACADRO CC1(C)OCC[C@]1(O)CC[NH3+] 307432646 346036850 /nfs/dbraw/zinc/03/68/50/346036850.db2.gz ZOYSUJYSAXCTOC-MRVPVSSYSA-N 1 0 159.229 0.265 20 0 ACADRO CC1(C)OCC[C@@]1(O)CC[NH3+] 307432647 346036889 /nfs/dbraw/zinc/03/68/89/346036889.db2.gz ZOYSUJYSAXCTOC-QMMMGPOBSA-N 1 0 159.229 0.265 20 0 ACADRO C[C@@H](C[NH3+])C(=O)c1ccns1 307432846 346037312 /nfs/dbraw/zinc/03/73/12/346037312.db2.gz IXJOHSGKFPMPHR-YFKPBYRVSA-N 1 0 170.237 0.921 20 0 ACADRO C[C@H](C[NH3+])C(=O)c1ccns1 307432839 346037483 /nfs/dbraw/zinc/03/74/83/346037483.db2.gz IXJOHSGKFPMPHR-RXMQYKEDSA-N 1 0 170.237 0.921 20 0 ACADRO Cc1cc(C(=O)N[C@@H](C)[C@@H](C)[NH3+])[nH]n1 307434039 346038118 /nfs/dbraw/zinc/03/81/18/346038118.db2.gz JSNYREMHCKHDQS-RQJHMYQMSA-N 1 0 196.254 0.184 20 0 ACADRO Cc1cc(C(=O)N[C@@H](C)[C@H](C)[NH3+])[nH]n1 307434036 346038143 /nfs/dbraw/zinc/03/81/43/346038143.db2.gz JSNYREMHCKHDQS-BQBZGAKWSA-N 1 0 196.254 0.184 20 0 ACADRO Cc1cc(C(=O)N[C@H](C)[C@@H](C)[NH3+])[nH]n1 307434038 346038231 /nfs/dbraw/zinc/03/82/31/346038231.db2.gz JSNYREMHCKHDQS-RNFRBKRXSA-N 1 0 196.254 0.184 20 0 ACADRO C[C@H]1CC[N@H+](CC(N)=O)C[C@H](C)C1 307436534 346039006 /nfs/dbraw/zinc/03/90/06/346039006.db2.gz UCDBGLXESLPLBS-DTWKUNHWSA-N 1 0 184.283 0.840 20 0 ACADRO C[C@H]1CCC[C@@H](C(=O)NCC[NH3+])C1 307436856 346039094 /nfs/dbraw/zinc/03/90/94/346039094.db2.gz PQVBFXCSKNJYRW-DTWKUNHWSA-N 1 0 184.283 0.888 20 0 ACADRO C[C@H]1C[C@@H](C)CC[N@H+](CC(N)=O)C1 307436536 346039255 /nfs/dbraw/zinc/03/92/55/346039255.db2.gz UCDBGLXESLPLBS-IUCAKERBSA-N 1 0 184.283 0.840 20 0 ACADRO C[C@H]1CCC[C@H](C(=O)NCC[NH3+])C1 307436857 346039295 /nfs/dbraw/zinc/03/92/95/346039295.db2.gz PQVBFXCSKNJYRW-IUCAKERBSA-N 1 0 184.283 0.888 20 0 ACADRO CC1(C)COC[C@]1(O)CC[NH3+] 307436939 346039581 /nfs/dbraw/zinc/03/95/81/346039581.db2.gz QAMUPZVWDWZIGK-MRVPVSSYSA-N 1 0 159.229 0.123 20 0 ACADRO CC1(C)COC[C@@]1(O)CC[NH3+] 307436940 346039843 /nfs/dbraw/zinc/03/98/43/346039843.db2.gz QAMUPZVWDWZIGK-QMMMGPOBSA-N 1 0 159.229 0.123 20 0 ACADRO OCC[NH2+][C@H]1CCC[C@@H]2C[C@H]12 307438237 346040218 /nfs/dbraw/zinc/04/02/18/346040218.db2.gz RPYOMGZPQOUMGX-VGMNWLOBSA-N 1 0 155.241 0.757 20 0 ACADRO CNC(=[NH2+])NC[C@@H]1CCC=CO1 307438726 346040594 /nfs/dbraw/zinc/04/05/94/346040594.db2.gz UFYYCGQFJOQSLS-ZETCQYMHSA-N 1 0 169.228 0.423 20 0 ACADRO CNC(=[NH2+])NC[C@H]1CCC=CO1 307438725 346040576 /nfs/dbraw/zinc/04/05/76/346040576.db2.gz UFYYCGQFJOQSLS-SSDOTTSWSA-N 1 0 169.228 0.423 20 0 ACADRO CC1(C(=O)Nc2ccccn2)C[NH2+]C1 307439935 346041124 /nfs/dbraw/zinc/04/11/24/346041124.db2.gz XJXDOAGUOMTKMF-UHFFFAOYSA-N 1 0 191.234 0.630 20 0 ACADRO C[C@H]1COCC[C@H]1[NH2+][C@@H]1CC[C@H]1O 307442092 346042364 /nfs/dbraw/zinc/04/23/64/346042364.db2.gz APRABUOOCDBZDA-SGIHWFKDSA-N 1 0 185.267 0.524 20 0 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JAQBFJASMKGSGX-ZCFIWIBFSA-N 1 0 194.225 0.660 20 0 ACADRO C[NH+](C)CC1(C(=O)NC2CCC2)CC1 635534563 347443435 /nfs/dbraw/zinc/44/34/35/347443435.db2.gz GSBASBHADKKDOO-UHFFFAOYSA-N 1 0 196.294 0.997 20 0 ACADRO C[C@H](C(=O)NC1CCC1)[NH+](C)C 635536983 347444059 /nfs/dbraw/zinc/44/40/59/347444059.db2.gz ZAYXOIKAPAYIME-SSDOTTSWSA-N 1 0 170.256 0.605 20 0 ACADRO C[C@H](C(=O)NCc1cocn1)[NH+](C)C 635539854 347444068 /nfs/dbraw/zinc/44/40/68/347444068.db2.gz UBBXPBZPGNEVQL-SSDOTTSWSA-N 1 0 197.238 0.241 20 0 ACADRO C[C@H](C(=O)N(C)C1CCC1)[NH+](C)C 635613415 347444662 /nfs/dbraw/zinc/44/46/62/347444662.db2.gz FTHYXMYOMWKOLG-MRVPVSSYSA-N 1 0 184.283 0.947 20 0 ACADRO C[C@H](C(=O)NCCC1CC1)[NH+](C)C 635616831 347444858 /nfs/dbraw/zinc/44/48/58/347444858.db2.gz DEEKYRAKRZILKD-MRVPVSSYSA-N 1 0 184.283 0.853 20 0 ACADRO CC1CC(NC(=O)[C@@H](C)[NH+](C)C)C1 635642850 347445354 /nfs/dbraw/zinc/44/53/54/347445354.db2.gz YQNRFTXWDLUNDL-QJAFJHJLSA-N 1 0 184.283 0.851 20 0 ACADRO C[C@H](C(=O)NCC1(C)CC1)[NH+](C)C 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144.262 0.969 20 0 ACADRO CC(C)C[C@@H](C)[NH2+]CCN 37712362 351473161 /nfs/dbraw/zinc/47/31/61/351473161.db2.gz JWWVRUCWQDICJC-MRVPVSSYSA-N 1 0 144.262 0.969 20 0 ACADRO C[C@@H]1CCCC[C@@H]1N(C)C(=O)C[NH3+] 37806792 351473629 /nfs/dbraw/zinc/47/36/29/351473629.db2.gz ZIPVTIPYJUJNRH-BDAKNGLRSA-N 1 0 184.283 0.982 20 0 ACADRO C[C@@H]1CCCC[C@H]1N(C)C(=O)C[NH3+] 37806794 351474169 /nfs/dbraw/zinc/47/41/69/351474169.db2.gz ZIPVTIPYJUJNRH-RKDXNWHRSA-N 1 0 184.283 0.982 20 0 ACADRO C[C@@H]1CCCN1C(=O)CCC[NH3+] 37912036 351475405 /nfs/dbraw/zinc/47/54/05/351475405.db2.gz ZOWZLOBUGNWHOY-MRVPVSSYSA-N 1 0 170.256 0.736 20 0 ACADRO C[C@@H]1CCC[N@@H+]1CCCO 37911908 351476001 /nfs/dbraw/zinc/47/60/01/351476001.db2.gz SFAXHRYTDJJHII-MRVPVSSYSA-N 1 0 143.230 0.853 20 0 ACADRO c1nnc(C[NH2+]C2CCOCC2)[nH]1 37919664 351476700 /nfs/dbraw/zinc/47/67/00/351476700.db2.gz GLLKMBJXWWNBRI-UHFFFAOYSA-N 1 0 182.227 0.073 20 0 ACADRO c1nnc(C[NH2+]C2CCSCC2)[nH]1 37919656 351477034 /nfs/dbraw/zinc/47/70/34/351477034.db2.gz PGNWJLBYURUFML-UHFFFAOYSA-N 1 0 198.295 0.790 20 0 ACADRO c1nnc(C[NH2+]C2CCCC2)[nH]1 37919121 351477402 /nfs/dbraw/zinc/47/74/02/351477402.db2.gz XYJZAQDTAWEVQT-UHFFFAOYSA-N 1 0 166.228 0.837 20 0 ACADRO c1cc(C[NH2+]C[C@@H]2CCCOC2)n[nH]1 38044778 351477719 /nfs/dbraw/zinc/47/77/19/351477719.db2.gz JFCCQBVXWVRNIT-VIFPVBQESA-N 1 0 195.266 0.926 20 0 ACADRO c1cc(C[NH2+]C[C@H]2CCCOC2)n[nH]1 38044779 351478210 /nfs/dbraw/zinc/47/82/10/351478210.db2.gz JFCCQBVXWVRNIT-SECBINFHSA-N 1 0 195.266 0.926 20 0 ACADRO CC[C@@H](C)C[NH+]1CCNCC1 38086754 351479331 /nfs/dbraw/zinc/47/93/31/351479331.db2.gz OQGIVRAAJBHOTH-SECBINFHSA-N 1 0 156.273 0.938 20 0 ACADRO OC[C@@H]1CC[N@@H+]2CCC[C@H]12 38282033 351479805 /nfs/dbraw/zinc/47/98/05/351479805.db2.gz LOFDEIYZIAVXHE-JGVFFNPUSA-N 1 0 141.214 0.463 20 0 biogenic ACADRO OCC1C[C@@H]2CCC[C@H](C1)[NH2+]2 38343324 351481164 /nfs/dbraw/zinc/48/11/64/351481164.db2.gz XVLWAEKEQUJDSE-CBLAIPOGSA-N 1 0 155.241 0.899 20 0 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0.645 20 0 ACADRO C[C@@H]1C[N@H+](CC2CC2)CCN1 39113441 351492423 /nfs/dbraw/zinc/49/24/23/351492423.db2.gz IWRIBHLFZPQASA-MRVPVSSYSA-N 1 0 154.257 0.690 20 0 ACADRO CC(C)C[NH+]1CCN(C)CC1 39113533 351492515 /nfs/dbraw/zinc/49/25/15/351492515.db2.gz KMOPAZSPIIQQOA-UHFFFAOYSA-N 1 0 156.273 0.890 20 0 ACADRO CC(C)C[N@@H+]1CCC[C@@H]1C(N)=O 39116019 351493601 /nfs/dbraw/zinc/49/36/01/351493601.db2.gz PRDZTZYRJWYFSN-MRVPVSSYSA-N 1 0 170.256 0.592 20 0 ACADRO C[C@@H]1OCC[C@@H]1[NH3+] 39118118 351493755 /nfs/dbraw/zinc/49/37/55/351493755.db2.gz OBFFLNVYKSXULV-WHFBIAKZSA-N 1 0 101.149 0.123 20 0 in-vitro ACADRO CC(C)C[N@@H+]1CCNC(=O)C1(C)C 39120624 351493796 /nfs/dbraw/zinc/49/37/96/351493796.db2.gz BPBWTVWRFQKPMR-UHFFFAOYSA-N 1 0 184.283 0.853 20 0 ACADRO CC(C)C[N@@H+]1CCC[C@H]1C(N)=O 39116017 351493923 /nfs/dbraw/zinc/49/39/23/351493923.db2.gz PRDZTZYRJWYFSN-QMMMGPOBSA-N 1 0 170.256 0.592 20 0 ACADRO C[C@@H]1CNCC[N@@H+]1C1CCC1 39135203 351495856 /nfs/dbraw/zinc/49/58/56/351495856.db2.gz 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ILNJVOTYTKKJIA-UHFFFAOYSA-N 1 0 186.299 0.835 20 0 ACADRO C[C@@H]1CCN(C(=O)C(C)(C)[NH3+])C1 40924956 351513536 /nfs/dbraw/zinc/51/35/36/351513536.db2.gz JPQSMEDDHINUKP-SSDOTTSWSA-N 1 0 170.256 0.592 20 0 ACADRO CC(C)([NH3+])CN1CCSCC1 40925837 351513565 /nfs/dbraw/zinc/51/35/65/351513565.db2.gz MBGLATKUTCJCJN-UHFFFAOYSA-N 1 0 174.313 0.773 20 0 ACADRO C[C@@H]1CCCN1C(=O)C(C)(C)[NH3+] 40924249 351513589 /nfs/dbraw/zinc/51/35/89/351513589.db2.gz PQIJBDHSCWTTFJ-SSDOTTSWSA-N 1 0 170.256 0.735 20 0 ACADRO C[C@@H]1CN(CC(C)(C)[NH3+])CCO1 40925743 351513608 /nfs/dbraw/zinc/51/36/08/351513608.db2.gz KRWRZRKHSUTSHZ-MRVPVSSYSA-N 1 0 172.272 0.444 20 0 ACADRO CC(C)(O)CN1CCC[C@H]([NH3+])C1 41030058 351514192 /nfs/dbraw/zinc/51/41/92/351514192.db2.gz FQGKBJOTVHBKKH-QMMMGPOBSA-N 1 0 172.272 0.180 20 0 ACADRO c1cn(CC[NH2+][C@H]2CCSC2)cn1 41041876 351514255 /nfs/dbraw/zinc/51/42/55/351514255.db2.gz WJEQSTKDOCXDMH-VIFPVBQESA-N 1 0 197.307 0.978 20 0 ACADRO CC(C)(O)CN1CCC[C@@H]([NH3+])C1 41030059 351514333 /nfs/dbraw/zinc/51/43/33/351514333.db2.gz FQGKBJOTVHBKKH-MRVPVSSYSA-N 1 0 172.272 0.180 20 0 ACADRO c1cn(CC[NH2+][C@@H]2CCSC2)cn1 41041875 351514711 /nfs/dbraw/zinc/51/47/11/351514711.db2.gz WJEQSTKDOCXDMH-SECBINFHSA-N 1 0 197.307 0.978 20 0 ACADRO c1cn(CC[NH2+]Cc2cc[nH]n2)cn1 41050958 351515835 /nfs/dbraw/zinc/51/58/35/351515835.db2.gz RSXWQGZNAJRVTG-UHFFFAOYSA-N 1 0 191.238 0.396 20 0 ACADRO C[C@@H]1CCN(C(=O)CC[NH3+])C1 41066927 351516435 /nfs/dbraw/zinc/51/64/35/351516435.db2.gz HHSCVLLPFPFQKU-SSDOTTSWSA-N 1 0 156.229 0.204 20 0 ACADRO OC1CC[NH+](C[C@@H]2CCCO2)CC1 41203078 351516985 /nfs/dbraw/zinc/51/69/85/351516985.db2.gz COOHFERYZMKNRZ-JTQLQIEISA-N 1 0 185.267 0.622 20 0 ACADRO CC(C)CC[NH2+][C@H](C)CC(N)=O 41168563 351517002 /nfs/dbraw/zinc/51/70/02/351517002.db2.gz OVKDZHIDJVNALZ-MRVPVSSYSA-N 1 0 172.272 0.886 20 0 ACADRO C[C@@H]1C[NH2+]C(C)(C)CN1C 41166982 351517008 /nfs/dbraw/zinc/51/70/08/351517008.db2.gz YSLZCKKKOOKQNQ-SSDOTTSWSA-N 1 0 142.246 0.689 20 0 ACADRO 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351660008 /nfs/dbraw/zinc/66/00/08/351660008.db2.gz FMIDQVULCRKTJC-SNVBAGLBSA-N 1 0 186.299 0.563 20 0 ACADRO CC[C@@H](C)[C@H]([NH3+])CN1C(=O)CCC1=O 87531139 351660128 /nfs/dbraw/zinc/66/01/28/351660128.db2.gz AEVJOGHZDUYWBQ-HTQZYQBOSA-N 1 0 198.266 0.509 20 0 ACADRO Cn1nccc1[C@H](O)[C@@H]1CCC[NH2+]C1 87650576 351660528 /nfs/dbraw/zinc/66/05/28/351660528.db2.gz VCISOGDITAPHBC-PSASIEDQSA-N 1 0 195.266 0.453 20 0 ACADRO Cn1nccc1[C@H](O)[C@H]1CCC[NH2+]C1 87650578 351660769 /nfs/dbraw/zinc/66/07/69/351660769.db2.gz VCISOGDITAPHBC-WCBMZHEXSA-N 1 0 195.266 0.453 20 0 ACADRO CC(C)C[C@@H](C)[NH2+]C[C@@H](O)CO 88284135 351661745 /nfs/dbraw/zinc/66/17/45/351661745.db2.gz XGAFVJRDMNPRAF-RKDXNWHRSA-N 1 0 175.272 0.364 20 0 ACADRO CC(C)C[C@H](C)[NH2+]C[C@@H](O)CO 88284137 351662407 /nfs/dbraw/zinc/66/24/07/351662407.db2.gz XGAFVJRDMNPRAF-DTWKUNHWSA-N 1 0 175.272 0.364 20 0 ACADRO c1ncc(O[C@@H]2CCC[NH2+]C2)cn1 89224333 351663876 /nfs/dbraw/zinc/66/38/76/351663876.db2.gz DEYBPKQMEMLPNT-MRVPVSSYSA-N 1 0 179.223 0.607 20 0 ACADRO c1ncc(O[C@H]2CCC[NH2+]C2)cn1 89224336 351664000 /nfs/dbraw/zinc/66/40/00/351664000.db2.gz DEYBPKQMEMLPNT-QMMMGPOBSA-N 1 0 179.223 0.607 20 0 ACADRO OC[C@H]1[NH2+]CCc2sccc21 90394296 351665114 /nfs/dbraw/zinc/66/51/14/351665114.db2.gz VJQBIPPJWWDFOF-SSDOTTSWSA-N 1 0 169.249 0.927 20 0 ACADRO c1ncc(C2C[NH2+]C2)o1 90397744 351665286 /nfs/dbraw/zinc/66/52/86/351665286.db2.gz OZPJCUHGWXRICI-UHFFFAOYSA-N 1 0 124.143 0.361 20 0 ACADRO OC[C@@H]1[NH2+]CCc2sccc21 90394294 351665404 /nfs/dbraw/zinc/66/54/04/351665404.db2.gz VJQBIPPJWWDFOF-ZETCQYMHSA-N 1 0 169.249 0.927 20 0 ACADRO C[C@@H](c1cnccn1)N1CC[C@@H]([NH3+])C1 95068268 351666125 /nfs/dbraw/zinc/66/61/25/351666125.db2.gz IETPVDFXSLXXHB-DTWKUNHWSA-N 1 0 192.266 0.571 20 0 ACADRO OC[C@H]1CC[N@H+](Cc2cncs2)C1 95078721 351667255 /nfs/dbraw/zinc/66/72/55/351667255.db2.gz ARNMXRQJWHIRPR-QMMMGPOBSA-N 1 0 198.291 0.957 20 0 ACADRO C[C@@H](c1cnccn1)[N@@H+]1CC[C@H](O)C1 95088987 351667784 /nfs/dbraw/zinc/66/77/84/351667784.db2.gz LXNDFHAQEJFNMW-IUCAKERBSA-N 1 0 193.250 0.604 20 0 ACADRO c1ncc(CN2CCC[NH2+]CC2)s1 95092599 351667825 /nfs/dbraw/zinc/66/78/25/351667825.db2.gz UQSJQFCIEVEPFH-UHFFFAOYSA-N 1 0 197.307 0.938 20 0 ACADRO c1ncc(CN[C@@H]2CC[NH2+]C2)s1 95092594 351668008 /nfs/dbraw/zinc/66/80/08/351668008.db2.gz UUHHVWJJKYUGNG-SSDOTTSWSA-N 1 0 183.280 0.595 20 0 ACADRO c1ncc(CN[C@H]2CCC[NH2+]C2)s1 95092595 351668376 /nfs/dbraw/zinc/66/83/76/351668376.db2.gz ZBYCLVQBDNCRNX-QMMMGPOBSA-N 1 0 197.307 0.985 20 0 ACADRO C=CC(=O)OCCC[NH3+] 95619250 351670924 /nfs/dbraw/zinc/67/09/24/351670924.db2.gz OTKLRHWBZHQJOP-UHFFFAOYSA-N 1 0 129.159 0.064 20 0 ACADRO COC(=O)C1C[C@H]2CC(O)C[C@@H](C1)[NH2+]2 95627691 351671204 /nfs/dbraw/zinc/67/12/04/351671204.db2.gz WYGVLWZTSKDIMA-VGKQMMLZSA-N 1 0 199.250 0.051 20 0 ACADRO O=c1ccc(C2CC[NH2+]CC2)n[nH]1 95698986 351671816 /nfs/dbraw/zinc/67/18/16/351671816.db2.gz LVTRJDNGVHDHRK-UHFFFAOYSA-N 1 0 179.223 0.237 20 0 ACADRO OC[C@H]1C[C@@H]2Cc3nc[nH]c3C[N@@H+]2C1 95828932 351673519 /nfs/dbraw/zinc/67/35/19/351673519.db2.gz ZAKSQWAXKDRTHI-JGVFFNPUSA-N 1 0 193.250 0.149 20 0 ACADRO OC[C@@H]1C[C@H]2CSC[N@@H+]2C1 95828847 351673597 /nfs/dbraw/zinc/67/35/97/351673597.db2.gz QBQWMARPHVMZOD-RQJHMYQMSA-N 1 0 159.254 0.374 20 0 ACADRO OC[C@@H]1C[C@H]2Cc3nc[nH]c3C[N@@H+]2C1 95828933 351673768 /nfs/dbraw/zinc/67/37/68/351673768.db2.gz ZAKSQWAXKDRTHI-SFYZADRCSA-N 1 0 193.250 0.149 20 0 ACADRO OC[C@H]1C[C@H]2Cc3nc[nH]c3C[N@@H+]2C1 95828930 351673779 /nfs/dbraw/zinc/67/37/79/351673779.db2.gz ZAKSQWAXKDRTHI-YUMQZZPRSA-N 1 0 193.250 0.149 20 0 ACADRO OC[C@H]1C[C@@H]2CCCC[N@@H+]2C1 95828858 351673908 /nfs/dbraw/zinc/67/39/08/351673908.db2.gz RRPQBTIDCNGYIU-IUCAKERBSA-N 1 0 155.241 0.853 20 0 ACADRO OC[C@H]1C[C@H]2CSC[N@@H+]2C1 95828846 351673980 /nfs/dbraw/zinc/67/39/80/351673980.db2.gz QBQWMARPHVMZOD-BQBZGAKWSA-N 1 0 159.254 0.374 20 0 ACADRO OC1(c2ncccn2)CC[NH2+]CC1 95830706 351674588 /nfs/dbraw/zinc/67/45/88/351674588.db2.gz VWFVZWXCJBCQJD-UHFFFAOYSA-N 1 0 179.223 0.048 20 0 ACADRO O=c1ccc([C@H]2CCC[NH2+]C2)n[nH]1 95883744 351674662 /nfs/dbraw/zinc/67/46/62/351674662.db2.gz PAYAFKZYSVLKNW-ZETCQYMHSA-N 1 0 179.223 0.649 20 0 ACADRO O=c1ccc([C@@H]2CCC[NH2+]C2)n[nH]1 95883743 351674691 /nfs/dbraw/zinc/67/46/91/351674691.db2.gz PAYAFKZYSVLKNW-SSDOTTSWSA-N 1 0 179.223 0.649 20 0 ACADRO CC(C)CS(=O)(=O)[C@H]1CC[NH2+]C1 95908678 351675286 /nfs/dbraw/zinc/67/52/86/351675286.db2.gz CEYRLLGFRYQGBW-QMMMGPOBSA-N 1 0 191.296 0.419 20 0 ACADRO CC(C)CS(=O)(=O)[C@@H]1CC[NH2+]C1 95908677 351675789 /nfs/dbraw/zinc/67/57/89/351675789.db2.gz CEYRLLGFRYQGBW-MRVPVSSYSA-N 1 0 191.296 0.419 20 0 ACADRO C[C@@H]1OCC[C@H]1[NH2+]C[C@@H](C)O 96033396 351677993 /nfs/dbraw/zinc/67/79/93/351677993.db2.gz LCGVKNFFKCRMLR-GJMOJQLCSA-N 1 0 159.229 0.134 20 0 ACADRO C[C@@H]1OCC[C@@H]1[NH2+]C[C@@H]1CCCO1 96033510 351678044 /nfs/dbraw/zinc/67/80/44/351678044.db2.gz CNPJERGRSGQIBF-GUBZILKMSA-N 1 0 185.267 0.932 20 0 ACADRO C[C@@H]1OCC[C@@H]1[NH2+][C@@H]1CCN(C)C1 96033588 351678061 /nfs/dbraw/zinc/67/80/61/351678061.db2.gz KBIMGURBKBASPF-AEJSXWLSSA-N 1 0 184.283 0.458 20 0 ACADRO C[C@@H]1OCC[C@H]1[NH2+]CCCO 96033456 351678217 /nfs/dbraw/zinc/67/82/17/351678217.db2.gz NNMRWZVDUREXIB-JGVFFNPUSA-N 1 0 159.229 0.136 20 0 ACADRO C[C@@H]1OCC[C@H]1[NH2+]C[C@@H]1CCCO1 96033508 351678260 /nfs/dbraw/zinc/67/82/60/351678260.db2.gz CNPJERGRSGQIBF-LPEHRKFASA-N 1 0 185.267 0.932 20 0 ACADRO C[C@@H]1OCC[C@H]1[NH2+]CC(C)(C)O 96033590 351678324 /nfs/dbraw/zinc/67/83/24/351678324.db2.gz PRYHFDSVHAUSDI-JGVFFNPUSA-N 1 0 173.256 0.524 20 0 ACADRO CC[C@@H](C)[NH2+]CCNC(=O)C1CC1 96033272 351678335 /nfs/dbraw/zinc/67/83/35/351678335.db2.gz FYRMHAFQBLDGTH-MRVPVSSYSA-N 1 0 184.283 0.901 20 0 ACADRO C[C@@H]1OCC[C@@H]1[NH2+]CC(C)(C)O 96033592 351678349 /nfs/dbraw/zinc/67/83/49/351678349.db2.gz PRYHFDSVHAUSDI-YUMQZZPRSA-N 1 0 173.256 0.524 20 0 ACADRO C[C@@H](O)C[NH2+][C@H]1CCO[C@@H]1C 96033397 351678358 /nfs/dbraw/zinc/67/83/58/351678358.db2.gz LCGVKNFFKCRMLR-PRJMDXOYSA-N 1 0 159.229 0.134 20 0 ACADRO C[C@@H]1OCC[C@H]1[NH2+][C@@H]1CCN(C)C1 96033586 351678376 /nfs/dbraw/zinc/67/83/76/351678376.db2.gz KBIMGURBKBASPF-IVZWLZJFSA-N 1 0 184.283 0.458 20 0 ACADRO C[C@@H]1OCC[C@@H]1[NH2+]C[C@@H](C)O 96033398 351678381 /nfs/dbraw/zinc/67/83/81/351678381.db2.gz LCGVKNFFKCRMLR-CSMHCCOUSA-N 1 0 159.229 0.134 20 0 ACADRO C[C@@H]1OCC[C@@H]1[NH2+]CCCO 96033458 351678544 /nfs/dbraw/zinc/67/85/44/351678544.db2.gz NNMRWZVDUREXIB-YUMQZZPRSA-N 1 0 159.229 0.136 20 0 ACADRO CCO[C@@H]1C[C@@]([NH3+])(CO)C1(C)C 96034484 351679311 /nfs/dbraw/zinc/67/93/11/351679311.db2.gz KSRDNDHHDJLQFR-VXNVDRBHSA-N 1 0 173.256 0.511 20 0 in-vitro ACADRO CC(C)C[NH2+]CCNC(=O)C1CC1 96034364 351679444 /nfs/dbraw/zinc/67/94/44/351679444.db2.gz SHCWJIFYRLPZHZ-UHFFFAOYSA-N 1 0 184.283 0.758 20 0 ACADRO CCO[C@H]1C[C@@]([NH3+])(CO)C1(C)C 96034485 351679476 /nfs/dbraw/zinc/67/94/76/351679476.db2.gz KSRDNDHHDJLQFR-IONNQARKSA-N 1 0 173.256 0.511 20 0 in-vitro ACADRO CCO[C@H]1C[C@]([NH3+])(CO)C1(C)C 96034483 351679765 /nfs/dbraw/zinc/67/97/65/351679765.db2.gz KSRDNDHHDJLQFR-CBAPKCEASA-N 1 0 173.256 0.511 20 0 in-vitro ACADRO CCO[C@@H]1C[C@]([NH3+])(CO)C1(C)C 96034482 351679879 /nfs/dbraw/zinc/67/98/79/351679879.db2.gz KSRDNDHHDJLQFR-APPZFPTMSA-N 1 0 173.256 0.511 20 0 in-vitro ACADRO O[C@@H]1COC[C@H]1[NH+]1CCCCC1 96331876 351680537 /nfs/dbraw/zinc/68/05/37/351680537.db2.gz BFXAOKBKIXUCQK-RKDXNWHRSA-N 1 0 171.240 0.232 20 0 ACADRO CC(C)C[C@]1(C)[NH2+]CCNC1=O 97150281 351684045 /nfs/dbraw/zinc/68/40/45/351684045.db2.gz IGZATEXBSBNWOF-VIFPVBQESA-N 1 0 170.256 0.511 20 0 in-vitro ACADRO CC(C)C[C@@]1(C)[NH2+]CCNC1=O 97150280 351684345 /nfs/dbraw/zinc/68/43/45/351684345.db2.gz IGZATEXBSBNWOF-SECBINFHSA-N 1 0 170.256 0.511 20 0 in-vitro ACADRO O[C@@]1(C(F)(F)F)[C@@H]2C[NH2+]C[C@H]1C2 100645575 351700326 /nfs/dbraw/zinc/70/03/26/351700326.db2.gz KCXJTFQFEKXYHG-FPFOFBBKSA-N 1 0 181.157 0.519 20 0 ACADRO OC[C@@H]1C[C@H]2CCCC[N@@H+]2C1 102132467 351706335 /nfs/dbraw/zinc/70/63/35/351706335.db2.gz RRPQBTIDCNGYIU-RKDXNWHRSA-N 1 0 155.241 0.853 20 0 ACADRO OC[C@H]1C[C@H]2CCCC[N@@H+]2C1 102132470 351706353 /nfs/dbraw/zinc/70/63/53/351706353.db2.gz RRPQBTIDCNGYIU-DTWKUNHWSA-N 1 0 155.241 0.853 20 0 ACADRO C[C@@H]1CCCN(C(=O)C[NH+](C)C)C1 104158592 351710591 /nfs/dbraw/zinc/71/05/91/351710591.db2.gz DTYIRNLKZDXEGZ-SECBINFHSA-N 1 0 184.283 0.807 20 0 ACADRO COC(=O)c1cccc2c1OC[C@@H]2[NH3+] 104675529 351714897 /nfs/dbraw/zinc/71/48/97/351714897.db2.gz RKNYRLQHRNHEPV-QMMMGPOBSA-N 1 0 193.202 0.865 20 0 ACADRO C[C@@H]1C[C@@H](CO)CC[NH2+]1 107114808 351717463 /nfs/dbraw/zinc/71/74/63/351717463.db2.gz WSMNQSMDEJXCTR-RQJHMYQMSA-N 1 0 129.203 0.367 20 0 in-vitro ACADRO CC(C)([NH3+])CN1CCC[C@H](O)C1 107124013 351717749 /nfs/dbraw/zinc/71/77/49/351717749.db2.gz FGQKGJVYHVCJIK-QMMMGPOBSA-N 1 0 172.272 0.180 20 0 ACADRO CC(C)([NH3+])CN1CCC[C@@H](O)C1 107124016 351717800 /nfs/dbraw/zinc/71/78/00/351717800.db2.gz FGQKGJVYHVCJIK-MRVPVSSYSA-N 1 0 172.272 0.180 20 0 ACADRO O[C@@H]1CC[NH2+]C12CCCC2 107156777 351717917 /nfs/dbraw/zinc/71/79/17/351717917.db2.gz SORMPYXQFVFPAH-SSDOTTSWSA-N 1 0 141.214 0.653 20 0 in-vitro ACADRO CC(C)([NH3+])CN1CCC[C@@H](CO)C1 107132275 351717947 /nfs/dbraw/zinc/71/79/47/351717947.db2.gz KFXITKUNVYLVND-SECBINFHSA-N 1 0 186.299 0.428 20 0 ACADRO CC(C)([NH3+])CN1CCC[C@H](CO)C1 107132271 351718017 /nfs/dbraw/zinc/71/80/17/351718017.db2.gz KFXITKUNVYLVND-VIFPVBQESA-N 1 0 186.299 0.428 20 0 ACADRO CC(C)([NH3+])CN1CCC(CO)CC1 107132289 351718244 /nfs/dbraw/zinc/71/82/44/351718244.db2.gz GKZDINBGUCGMPL-UHFFFAOYSA-N 1 0 186.299 0.428 20 0 ACADRO [NH3+]CCn1ccnc1Cl 108281732 351719868 /nfs/dbraw/zinc/71/98/68/351719868.db2.gz JZGCQNRSOCZUTD-UHFFFAOYSA-N 1 0 145.593 0.495 20 0 ACADRO c1cnn(C[C@@H]2CCC[NH2+]2)n1 108282242 351720091 /nfs/dbraw/zinc/72/00/91/351720091.db2.gz DIWQIXHNAZDUCB-ZETCQYMHSA-N 1 0 152.201 0.030 20 0 ACADRO c1cnn(C[C@H]2CCCC[NH2+]2)n1 108285943 351720862 /nfs/dbraw/zinc/72/08/62/351720862.db2.gz VTLIHFQPIFBSAG-MRVPVSSYSA-N 1 0 166.228 0.420 20 0 ACADRO c1cnn(CC[C@@H]2CCCC[NH2+]2)n1 108293073 351720866 /nfs/dbraw/zinc/72/08/66/351720866.db2.gz BCJUCIFIPRQHJB-VIFPVBQESA-N 1 0 180.255 0.810 20 0 ACADRO c1cnn(C[C@@H]2CCCC[NH2+]2)n1 108285940 351721034 /nfs/dbraw/zinc/72/10/34/351721034.db2.gz VTLIHFQPIFBSAG-QMMMGPOBSA-N 1 0 166.228 0.420 20 0 ACADRO c1cn(CC[C@@H]2CC[NH2+]C2)nn1 108285981 351721167 /nfs/dbraw/zinc/72/11/67/351721167.db2.gz NXTIUYLCZRNRTI-QMMMGPOBSA-N 1 0 166.228 0.278 20 0 ACADRO [NH3+]CCCn1ccnc1Cl 108284714 351721231 /nfs/dbraw/zinc/72/12/31/351721231.db2.gz YXRTYXOZIJZZPQ-UHFFFAOYSA-N 1 0 159.620 0.885 20 0 ACADRO c1cn(CC[C@H]2CC[NH2+]C2)nn1 108285984 351721279 /nfs/dbraw/zinc/72/12/79/351721279.db2.gz NXTIUYLCZRNRTI-MRVPVSSYSA-N 1 0 166.228 0.278 20 0 ACADRO Cc1nc(C)c(F)c(NCC[NH3+])n1 108370054 351721830 /nfs/dbraw/zinc/72/18/30/351721830.db2.gz BJCFZCWTQGJWSA-UHFFFAOYSA-N 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CCC[NH+]1CCC(CC(N)=O)CC1 308236751 352046495 /nfs/dbraw/zinc/04/64/95/352046495.db2.gz RBJISZWLPFCQLR-UHFFFAOYSA-N 1 0 184.283 0.984 20 0 ACADRO C[C@H](O)CCC[NH2+]Cc1ccon1 308321322 352048502 /nfs/dbraw/zinc/04/85/02/352048502.db2.gz BITLSXWOAGHLHJ-QMMMGPOBSA-N 1 0 184.239 0.925 20 0 ACADRO CC[C@H](C)NC(=O)C[N@H+](C)C1CC1 308316721 352048545 /nfs/dbraw/zinc/04/85/45/352048545.db2.gz VXOZIEJFHOWTKY-QMMMGPOBSA-N 1 0 184.283 0.995 20 0 ACADRO C[C@@H](O)CCC[NH2+]Cc1ccon1 308321320 352048579 /nfs/dbraw/zinc/04/85/79/352048579.db2.gz BITLSXWOAGHLHJ-MRVPVSSYSA-N 1 0 184.239 0.925 20 0 ACADRO CC[N@H+](CCC(=O)N(C)C)C1CC1 308294686 352048624 /nfs/dbraw/zinc/04/86/24/352048624.db2.gz JKVHQQMEZNUMGV-UHFFFAOYSA-N 1 0 184.283 0.949 20 0 ACADRO CC[C@@H](C)NC(=O)C[N@H+](C)C1CC1 308316500 352048642 /nfs/dbraw/zinc/04/86/42/352048642.db2.gz VXOZIEJFHOWTKY-MRVPVSSYSA-N 1 0 184.283 0.995 20 0 ACADRO C[C@H](CNC(=O)CC1CC1)[NH+](C)C 308331929 352048983 /nfs/dbraw/zinc/04/89/83/352048983.db2.gz 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/nfs/dbraw/zinc/87/51/77/371875177.db2.gz SIRUDMKKFICRSC-ONGXEEELSA-N 1 0 194.278 0.512 20 0 ACADRO COC[C@@H](C)NC(=O)[C@@H](C)[C@H](C)[NH3+] 644157801 371876352 /nfs/dbraw/zinc/87/63/52/371876352.db2.gz FHEPWZXZHVFUCD-CSMHCCOUSA-N 1 0 188.271 0.121 20 0 ACADRO CO[C@@H](C)[C@H](C)NC(=O)C1([NH3+])CC1 644160787 371876390 /nfs/dbraw/zinc/87/63/90/371876390.db2.gz NMTCFKBWJRYQSY-BQBZGAKWSA-N 1 0 186.255 0.017 20 0 ACADRO C[C@@H](C[NH3+])C(=O)NCCC1(C)CC1 644149966 371876614 /nfs/dbraw/zinc/87/66/14/371876614.db2.gz ARGRIEBVRLKOAR-QMMMGPOBSA-N 1 0 184.283 0.888 20 0 ACADRO [NH3+]CC1(CC(=O)N[C@H]2CCOC2)CC1 644160248 371876716 /nfs/dbraw/zinc/87/67/16/371876716.db2.gz ZJVLGXXLLLVVEM-QMMMGPOBSA-N 1 0 198.266 0.021 20 0 ACADRO C[C@H](C[NH3+])C(=O)NCCC1(C)CC1 644149963 371876742 /nfs/dbraw/zinc/87/67/42/371876742.db2.gz ARGRIEBVRLKOAR-MRVPVSSYSA-N 1 0 184.283 0.888 20 0 ACADRO CO[C@@H](C)[C@H](C)NC(=O)[C@@H](C)C[NH3+] 644160804 371876780 /nfs/dbraw/zinc/87/67/80/371876780.db2.gz OPFXHQDVXQYQGB-FXQIFTODSA-N 1 0 188.271 0.121 20 0 ACADRO CO[C@H](C)[C@H](C)NC(=O)C1([NH3+])CC1 644160788 371876789 /nfs/dbraw/zinc/87/67/89/371876789.db2.gz NMTCFKBWJRYQSY-NKWVEPMBSA-N 1 0 186.255 0.017 20 0 ACADRO CC(C)(CC[NH3+])NC(=O)c1cocn1 644164902 371876818 /nfs/dbraw/zinc/87/68/18/371876818.db2.gz DTAQDHBOQRECEF-UHFFFAOYSA-N 1 0 197.238 0.532 20 0 ACADRO CC1(CCNC(=O)C2([NH3+])CC2)CC1 644149847 371876840 /nfs/dbraw/zinc/87/68/40/371876840.db2.gz AAXKJJARQWDDPR-UHFFFAOYSA-N 1 0 182.267 0.784 20 0 ACADRO CO[C@@H](C)[C@H](C)NC(=O)[C@H](C)C[NH3+] 644160803 371876933 /nfs/dbraw/zinc/87/69/33/371876933.db2.gz OPFXHQDVXQYQGB-CSMHCCOUSA-N 1 0 188.271 0.121 20 0 ACADRO CO[C@H](C)[C@H](C)NC(=O)[C@H](C)C[NH3+] 644160805 371876898 /nfs/dbraw/zinc/87/68/98/371876898.db2.gz OPFXHQDVXQYQGB-GJMOJQLCSA-N 1 0 188.271 0.121 20 0 ACADRO [NH3+]CC1(CC(=O)N[C@@H]2CCOC2)CC1 644160247 371876972 /nfs/dbraw/zinc/87/69/72/371876972.db2.gz ZJVLGXXLLLVVEM-MRVPVSSYSA-N 1 0 198.266 0.021 20 0 ACADRO 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/nfs/dbraw/zinc/88/23/87/371882387.db2.gz LJVOEUOMUWMHDA-VHSXEESVSA-N 1 0 197.282 0.490 20 0 ACADRO CCOCC[C@H](O)C[NH2+]CC1CC1 644515734 371882817 /nfs/dbraw/zinc/88/28/17/371882817.db2.gz XFGMTMHYTLWGCL-JTQLQIEISA-N 1 0 187.283 0.774 20 0 ACADRO Cc1nccn1CCC[NH2+]C[C@H](C)O 644526298 371882845 /nfs/dbraw/zinc/88/28/45/371882845.db2.gz ZZRWTASUGLFWSP-VIFPVBQESA-N 1 0 197.282 0.552 20 0 ACADRO CN(CC[NH2+]CC1(O)CCC1)C1CC1 644528367 371882997 /nfs/dbraw/zinc/88/29/97/371882997.db2.gz VISJCTKDZUEBKY-UHFFFAOYSA-N 1 0 198.310 0.585 20 0 ACADRO C[C@@H](O)C[NH2+]C[C@@H](C)Cn1cccn1 644523221 371883035 /nfs/dbraw/zinc/88/30/35/371883035.db2.gz LJVOEUOMUWMHDA-NXEZZACHSA-N 1 0 197.282 0.490 20 0 ACADRO CCOCC[C@@H](O)C[NH2+]CC1CC1 644515735 371883044 /nfs/dbraw/zinc/88/30/44/371883044.db2.gz XFGMTMHYTLWGCL-SNVBAGLBSA-N 1 0 187.283 0.774 20 0 ACADRO Cc1ccc(CC[NH2+]CCC(N)=O)o1 644520538 371883067 /nfs/dbraw/zinc/88/30/67/371883067.db2.gz ASNMUTKAUIBNFA-UHFFFAOYSA-N 1 0 196.250 0.596 20 0 ACADRO C[C@H](O)C[NH2+]C[C@@H](C)Cn1cccn1 644523224 371883111 /nfs/dbraw/zinc/88/31/11/371883111.db2.gz LJVOEUOMUWMHDA-ZJUUUORDSA-N 1 0 197.282 0.490 20 0 ACADRO CO[C@H](C)CC[NH2+]CC1(O)CCC1 644538320 371883660 /nfs/dbraw/zinc/88/36/60/371883660.db2.gz UGESTFLMLUANTN-SECBINFHSA-N 1 0 187.283 0.916 20 0 ACADRO Cc1noc(CCC[NH2+]C[C@@H](C)O)n1 644540825 371883838 /nfs/dbraw/zinc/88/38/38/371883838.db2.gz BCIIWXPBDSNWAJ-SSDOTTSWSA-N 1 0 199.254 0.281 20 0 ACADRO CC[C@@H](O)C[NH2+][C@@H](C)Cn1cncn1 644530174 371884113 /nfs/dbraw/zinc/88/41/13/371884113.db2.gz UCFKUIOLQCSBBQ-DTWKUNHWSA-N 1 0 198.270 0.027 20 0 ACADRO Cc1noc(CCC[NH2+]C[C@H](C)O)n1 644540830 371884309 /nfs/dbraw/zinc/88/43/09/371884309.db2.gz BCIIWXPBDSNWAJ-ZETCQYMHSA-N 1 0 199.254 0.281 20 0 ACADRO CO[C@@H](C)CC[NH2+]CC1(O)CCC1 644538321 371884533 /nfs/dbraw/zinc/88/45/33/371884533.db2.gz UGESTFLMLUANTN-VIFPVBQESA-N 1 0 187.283 0.916 20 0 ACADRO CC[C@@H](O)C[NH2+][C@H](C)Cn1cncn1 644530176 371884601 /nfs/dbraw/zinc/88/46/01/371884601.db2.gz UCFKUIOLQCSBBQ-RKDXNWHRSA-N 1 0 198.270 0.027 20 0 ACADRO NC(=O)CC[NH2+]CCc1nccs1 644533156 371884636 /nfs/dbraw/zinc/88/46/36/371884636.db2.gz UWMDGEGTJPWZCG-UHFFFAOYSA-N 1 0 199.279 0.151 20 0 ACADRO C[C@H](O)C[NH2+][C@H]1CCN(CC2CC2)C1 644556692 371885418 /nfs/dbraw/zinc/88/54/18/371885418.db2.gz LUNFRFPTFSYYIX-ONGXEEELSA-N 1 0 198.310 0.441 20 0 ACADRO Cc1noc(C)c1CC[NH2+]C[C@H](C)O 644550362 371885469 /nfs/dbraw/zinc/88/54/69/371885469.db2.gz AYZFVWKZTMHIAV-ZETCQYMHSA-N 1 0 198.266 0.804 20 0 ACADRO CCc1cc(C[NH2+]C[C@H](C)O)on1 644573263 371885474 /nfs/dbraw/zinc/88/54/74/371885474.db2.gz IKNFTQXAKWKDKU-ZETCQYMHSA-N 1 0 184.239 0.707 20 0 ACADRO CCc1cc(C[NH2+]CCC(N)=O)on1 644573410 371885480 /nfs/dbraw/zinc/88/54/80/371885480.db2.gz DVLSWENNIAGFAD-UHFFFAOYSA-N 1 0 197.238 0.202 20 0 ACADRO C[C@@]1(C[NH2+]CC2(O)CCC2)CCOC1 644564344 371885521 /nfs/dbraw/zinc/88/55/21/371885521.db2.gz KESNBUDPCVYCSD-JTQLQIEISA-N 1 0 199.294 0.918 20 0 ACADRO OC1(C[NH2+]CCOCC2CC2)CCC1 644557182 371885526 /nfs/dbraw/zinc/88/55/26/371885526.db2.gz CICIRJKOESVWSN-UHFFFAOYSA-N 1 0 199.294 0.918 20 0 ACADRO C[C@@H](O)C[NH2+][C@@H]1CCN(CC2CC2)C1 644556691 371885545 /nfs/dbraw/zinc/88/55/45/371885545.db2.gz LUNFRFPTFSYYIX-MWLCHTKSSA-N 1 0 198.310 0.441 20 0 ACADRO Cc1noc(C)c1CC[NH2+]C[C@@H](C)O 644550354 371885558 /nfs/dbraw/zinc/88/55/58/371885558.db2.gz AYZFVWKZTMHIAV-SSDOTTSWSA-N 1 0 198.266 0.804 20 0 ACADRO CCc1cc(C[NH2+]C[C@@H](C)O)on1 644573262 371885572 /nfs/dbraw/zinc/88/55/72/371885572.db2.gz IKNFTQXAKWKDKU-SSDOTTSWSA-N 1 0 184.239 0.707 20 0 ACADRO C[C@@H](O)C[NH2+][C@H]1CCN(CC2CC2)C1 644556690 371885579 /nfs/dbraw/zinc/88/55/79/371885579.db2.gz LUNFRFPTFSYYIX-KOLCDFICSA-N 1 0 198.310 0.441 20 0 ACADRO CCOCC[C@@H](O)C[NH2+]C1CCC1 644550461 371885638 /nfs/dbraw/zinc/88/56/38/371885638.db2.gz FFDJOHHPYUCILC-SNVBAGLBSA-N 1 0 187.283 0.916 20 0 ACADRO C[C@]1(C[NH2+]CC2(O)CCC2)CCOC1 644564345 371885643 /nfs/dbraw/zinc/88/56/43/371885643.db2.gz KESNBUDPCVYCSD-SNVBAGLBSA-N 1 0 199.294 0.918 20 0 ACADRO Cc1ccc(CC[NH2+]C[C@H](C)O)cn1 644558883 371885665 /nfs/dbraw/zinc/88/56/65/371885665.db2.gz SRJYKQUGCCHJPQ-JTQLQIEISA-N 1 0 194.278 0.903 20 0 ACADRO CCOCC[C@H](O)C[NH2+]C1CCC1 644550460 371885709 /nfs/dbraw/zinc/88/57/09/371885709.db2.gz FFDJOHHPYUCILC-JTQLQIEISA-N 1 0 187.283 0.916 20 0 ACADRO C[C@H](O)C[NH2+][C@@H]1CCN(CC2CC2)C1 644556689 371885723 /nfs/dbraw/zinc/88/57/23/371885723.db2.gz LUNFRFPTFSYYIX-GXSJLCMTSA-N 1 0 198.310 0.441 20 0 ACADRO CC[C@@H](O)C[NH2+]Cc1cc(C)n[nH]1 644565141 371885840 /nfs/dbraw/zinc/88/58/40/371885840.db2.gz HKGQXJPRTPEYJL-SECBINFHSA-N 1 0 183.255 0.579 20 0 ACADRO CCCCN(C)CC[NH2+]C[C@@H](C)O 644561933 371885883 /nfs/dbraw/zinc/88/58/83/371885883.db2.gz JMZQEGHGKACGTF-SNVBAGLBSA-N 1 0 188.315 0.689 20 0 ACADRO Cc1ccc(CC[NH2+]C[C@@H](C)O)cn1 644558885 371885931 /nfs/dbraw/zinc/88/59/31/371885931.db2.gz SRJYKQUGCCHJPQ-SNVBAGLBSA-N 1 0 194.278 0.903 20 0 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37094850 409322190 /nfs/dbraw/zinc/32/21/90/409322190.db2.gz OPOKILZOUSEPDZ-UHFFFAOYSA-N 1 0 158.245 0.594 20 0 ACADRO CCN(C(=O)CCC[NH3+])C1CC1 37080097 409322283 /nfs/dbraw/zinc/32/22/83/409322283.db2.gz JFTYUADLSSIQMU-UHFFFAOYSA-N 1 0 170.256 0.736 20 0 ACADRO CCCN(CC)C(=O)[C@@H](C)[NH3+] 37095115 409322405 /nfs/dbraw/zinc/32/24/05/409322405.db2.gz JLUAPDLJXOZMOE-SSDOTTSWSA-N 1 0 158.245 0.592 20 0 ACADRO CC[C@@H](C)[C@H]([NH3+])C(=O)N(C)C1CC1 37081204 409322643 /nfs/dbraw/zinc/32/26/43/409322643.db2.gz IPHWTGQQBSUMKT-APPZFPTMSA-N 1 0 184.283 0.981 20 0 ACADRO CCCN(C(=O)[C@@H](C)[NH3+])C1CC1 37097408 409322741 /nfs/dbraw/zinc/32/27/41/409322741.db2.gz BVKQUCXLSVKMFS-SSDOTTSWSA-N 1 0 170.256 0.735 20 0 ACADRO CCCN(C(=O)[C@H](C)[NH3+])C1CC1 37097409 409322769 /nfs/dbraw/zinc/32/27/69/409322769.db2.gz BVKQUCXLSVKMFS-ZETCQYMHSA-N 1 0 170.256 0.735 20 0 ACADRO CC[C@H]([NH3+])C(=O)N(C)[C@@H](C)C1CC1 36871789 409322786 /nfs/dbraw/zinc/32/27/86/409322786.db2.gz KYRGCTGWKRBDJX-CBAPKCEASA-N 1 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PNHMYJSNKDVYFR-LURJTMIESA-N 1 0 144.218 0.202 20 0 ACADRO CC[C@@H](C)CN(C)C(=O)[C@H](C)[NH3+] 37173428 409325520 /nfs/dbraw/zinc/32/55/20/409325520.db2.gz AMLMXEZPJOXCKW-SFYZADRCSA-N 1 0 172.272 0.838 20 0 ACADRO CC[C@H](C)CN(C)C(=O)[C@H](C)[NH3+] 37173429 409325554 /nfs/dbraw/zinc/32/55/54/409325554.db2.gz AMLMXEZPJOXCKW-YUMQZZPRSA-N 1 0 172.272 0.838 20 0 ACADRO CC(C)C[N@H+](C)C[C@H](C)N 37108382 409325571 /nfs/dbraw/zinc/32/55/71/409325571.db2.gz YODRISTVAIKKJS-QMMMGPOBSA-N 1 0 144.262 0.921 20 0 ACADRO C[NH2+]CC(=O)N[C@@H](C)CC(C)C 37265171 409325647 /nfs/dbraw/zinc/32/56/47/409325647.db2.gz NEQAAQUPHONTMZ-QMMMGPOBSA-N 1 0 172.272 0.757 20 0 ACADRO CC(C)C[C@H](C)NC(=O)[C@@H](C)[NH3+] 37265173 409325722 /nfs/dbraw/zinc/32/57/22/409325722.db2.gz ZIKGQJMYQAIGFN-JGVFFNPUSA-N 1 0 172.272 0.884 20 0 ACADRO CC[C@@H](C)N(C)C(=O)C[NH3+] 37110312 409325734 /nfs/dbraw/zinc/32/57/34/409325734.db2.gz PNHMYJSNKDVYFR-ZCFIWIBFSA-N 1 0 144.218 0.202 20 0 ACADRO CC[C@H](C)CN(C)C(=O)CC[NH3+] 37173105 409325743 /nfs/dbraw/zinc/32/57/43/409325743.db2.gz KWZOMLXGQOVZAI-QMMMGPOBSA-N 1 0 172.272 0.840 20 0 ACADRO CC(C)C[C@H](C)NC(=O)C[NH3+] 37265193 409325759 /nfs/dbraw/zinc/32/57/59/409325759.db2.gz KDFDRGXBLNQACQ-ZETCQYMHSA-N 1 0 158.245 0.496 20 0 ACADRO CC[C@@H](C)N(C)C(=O)CC[NH3+] 37109928 409325866 /nfs/dbraw/zinc/32/58/66/409325866.db2.gz OHTQZZGRQWMAFW-SSDOTTSWSA-N 1 0 158.245 0.592 20 0 ACADRO CC[C@@H](C)CN(C)C(=O)CC[NH3+] 37173104 409325900 /nfs/dbraw/zinc/32/59/00/409325900.db2.gz KWZOMLXGQOVZAI-MRVPVSSYSA-N 1 0 172.272 0.840 20 0 ACADRO CC(C)C[C@@H](C)NC(=O)CC[NH3+] 37264962 409325907 /nfs/dbraw/zinc/32/59/07/409325907.db2.gz RVYPMHNZESUUIM-MRVPVSSYSA-N 1 0 172.272 0.886 20 0 ACADRO CO[C@@H]1CCCC[C@H]1[NH2+]CCCO 37236588 409326523 /nfs/dbraw/zinc/32/65/23/409326523.db2.gz BQKGWTTVZNIOFX-NXEZZACHSA-N 1 0 187.283 0.916 20 0 ACADRO CC[C@@H](C)N(C)C(=O)[C@H]1CCC[NH2+]1 37110330 409326042 /nfs/dbraw/zinc/32/60/42/409326042.db2.gz GNVCXHFSHCTXQE-RKDXNWHRSA-N 1 0 184.283 0.995 20 0 ACADRO CC(C)CN(C)C(=O)[C@@H](C)[NH3+] 37108603 409326126 /nfs/dbraw/zinc/32/61/26/409326126.db2.gz YNJOPZRPPQAUQD-SSDOTTSWSA-N 1 0 158.245 0.448 20 0 ACADRO CCCCN(C)C(=O)C[C@@H](C)[NH3+] 37475819 409327779 /nfs/dbraw/zinc/32/77/79/409327779.db2.gz UPQFQPDGSMEHAB-MRVPVSSYSA-N 1 0 172.272 0.982 20 0 ACADRO CCCCN(C)C(=O)C[C@H](C)[NH3+] 37475821 409329390 /nfs/dbraw/zinc/32/93/90/409329390.db2.gz UPQFQPDGSMEHAB-QMMMGPOBSA-N 1 0 172.272 0.982 20 0 ACADRO CC(C)C[C@H](C)NC(=O)CC[NH3+] 37264963 409326333 /nfs/dbraw/zinc/32/63/33/409326333.db2.gz RVYPMHNZESUUIM-QMMMGPOBSA-N 1 0 172.272 0.886 20 0 ACADRO C[NH2+]CC(=O)N[C@H](C)CC(C)C 37265170 409326445 /nfs/dbraw/zinc/32/64/45/409326445.db2.gz NEQAAQUPHONTMZ-MRVPVSSYSA-N 1 0 172.272 0.757 20 0 ACADRO CC[C@H](C)N(C)C(=O)[C@@H](C)[NH3+] 37110293 409326626 /nfs/dbraw/zinc/32/66/26/409326626.db2.gz PFKRFUFPIZMTIJ-NKWVEPMBSA-N 1 0 158.245 0.591 20 0 ACADRO CC(C)C[C@H](C)NC(=O)[C@H](C)[NH3+] 37265175 409326679 /nfs/dbraw/zinc/32/66/79/409326679.db2.gz 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185.267 0.524 20 0 ACADRO CC[C@@H](C)N(C)C(=O)C[NH2+]C1CC1 37654651 409332275 /nfs/dbraw/zinc/33/22/75/409332275.db2.gz GFPCBVZITDPXEJ-MRVPVSSYSA-N 1 0 184.283 0.995 20 0 ACADRO COC[C@H]([NH2+][C@H]1C[C@@H](O)C1)C1CC1 651476667 409332278 /nfs/dbraw/zinc/33/22/78/409332278.db2.gz CFCITIVDEUURKK-AEJSXWLSSA-N 1 0 185.267 0.524 20 0 ACADRO CN(C)C(=O)CC[NH2+]Cc1ccco1 37503164 409332285 /nfs/dbraw/zinc/33/22/85/409332285.db2.gz MUMSRODUPFVJRO-UHFFFAOYSA-N 1 0 196.250 0.848 20 0 ACADRO CCOCCNC(=O)CCC[NH2+]C 37477803 409332299 /nfs/dbraw/zinc/33/22/99/409332299.db2.gz WEAZUZQJKIPPAI-UHFFFAOYSA-N 1 0 188.271 0.139 20 0 ACADRO C[NH2+]CCCC(=O)N[C@H](C)COC 37477512 409332328 /nfs/dbraw/zinc/33/23/28/409332328.db2.gz YFUSYEFGDCDNGC-MRVPVSSYSA-N 1 0 188.271 0.137 20 0 ACADRO C[C@H]1CN(C)C[C@@H]1[NH2+][C@@H]1CCC[C@H]1O 651498366 409332331 /nfs/dbraw/zinc/33/23/31/409332331.db2.gz HXCWKAFVDWNKNL-ZRUFSTJUSA-N 1 0 198.310 0.440 20 0 ACADRO C[NH2+]CCCC(=O)NCC(F)(F)F 37477614 409332363 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0.667 20 0 ACADRO CC1(C)OCC[C@@H]1[NH2+][C@H]1C[C@@H](O)C1 651476431 409332828 /nfs/dbraw/zinc/33/28/28/409332828.db2.gz MKJLVOYOOPZYRL-YIZRAAEISA-N 1 0 185.267 0.667 20 0 ACADRO CC1(C)OCC[C@H]1[NH2+][C@H]1C[C@@H](O)C1 651476430 409332859 /nfs/dbraw/zinc/33/28/59/409332859.db2.gz MKJLVOYOOPZYRL-HRDYMLBCSA-N 1 0 185.267 0.667 20 0 ACADRO C[C@H]([NH2+][C@H]1C[C@@H](O)C1)[C@@H]1CCCO1 651476664 409332900 /nfs/dbraw/zinc/33/29/00/409332900.db2.gz AAJYBHJJHUQEBW-QEYWKRMJSA-N 1 0 185.267 0.667 20 0 ACADRO COC[C@H]([NH2+][C@H]1C[C@@H](O)C1)C(C)C 651476710 409332985 /nfs/dbraw/zinc/33/29/85/409332985.db2.gz VIHIESAGEXKJJZ-AEJSXWLSSA-N 1 0 187.283 0.770 20 0 ACADRO CCN(C)C(=O)CCCC[NH3+] 69732938 409411460 /nfs/dbraw/zinc/41/14/60/409411460.db2.gz OPIAOACQCUSLOR-UHFFFAOYSA-N 1 0 158.245 0.594 20 0 ACADRO C[C@@H]1C[C@H]1C[NH2+]C[C@]1(C)CCC(=O)N1 651596988 409334030 /nfs/dbraw/zinc/33/40/30/409334030.db2.gz LXDFBEYTDXLHMT-YWVKMMECSA-N 1 0 196.294 0.901 20 0 ACADRO CC[C@@H](O)C[NH2+]CC1CC1 37688339 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ACADRO CC[C@@H](O)C[NH2+][C@H](C)COC 37688397 409334202 /nfs/dbraw/zinc/33/42/02/409334202.db2.gz PPIQSODUUJPLRL-HTQZYQBOSA-N 1 0 161.245 0.382 20 0 ACADRO C[C@@H]1C[C@@H]1C[NH2+]C[C@@]1(C)CCC(=O)N1 651596985 409334206 /nfs/dbraw/zinc/33/42/06/409334206.db2.gz LXDFBEYTDXLHMT-FXPVBKGRSA-N 1 0 196.294 0.901 20 0 ACADRO CC[C@H](O)C[NH2+][C@H](C)COC 37688396 409334247 /nfs/dbraw/zinc/33/42/47/409334247.db2.gz PPIQSODUUJPLRL-SFYZADRCSA-N 1 0 161.245 0.382 20 0 ACADRO C[C@@H]1C[C@H]1C[NH2+]C[C@@]1(C)CCC(=O)N1 651596987 409334285 /nfs/dbraw/zinc/33/42/85/409334285.db2.gz LXDFBEYTDXLHMT-WCABBAIRSA-N 1 0 196.294 0.901 20 0 ACADRO CC[C@H](O)C[NH2+][C@@H](CC)CO 37688752 409334364 /nfs/dbraw/zinc/33/43/64/409334364.db2.gz WEMSOZCRHCOPBQ-YUMQZZPRSA-N 1 0 161.245 0.118 20 0 ACADRO C[NH+](C)CC(C)(C)NCc1cn[nH]c1 651605293 409334385 /nfs/dbraw/zinc/33/43/85/409334385.db2.gz GARDGZWHQYOMLU-UHFFFAOYSA-N 1 0 196.298 0.840 20 0 ACADRO CC[C@@H](O)C[NH2+]C1CCN(C)CC1 37688739 409334487 /nfs/dbraw/zinc/33/44/87/409334487.db2.gz ZONPSNOZZXPARV-SNVBAGLBSA-N 1 0 186.299 0.441 20 0 ACADRO CC[C@H](C)[C@@H](C)[NH2+]CCN 37712678 409334504 /nfs/dbraw/zinc/33/45/04/409334504.db2.gz YKSKBGCVSBFRJB-JGVFFNPUSA-N 1 0 144.262 0.969 20 0 ACADRO CC[C@H](O)C[NH2+]C1CCN(C)CC1 37688738 409334670 /nfs/dbraw/zinc/33/46/70/409334670.db2.gz ZONPSNOZZXPARV-JTQLQIEISA-N 1 0 186.299 0.441 20 0 ACADRO CC[C@@H](C)[C@@H](C)[NH2+]CCN 37712677 409334745 /nfs/dbraw/zinc/33/47/45/409334745.db2.gz YKSKBGCVSBFRJB-HTQZYQBOSA-N 1 0 144.262 0.969 20 0 ACADRO CC[C@@H](O)C[NH2+][C@H](CC)CO 37688755 409334783 /nfs/dbraw/zinc/33/47/83/409334783.db2.gz WEMSOZCRHCOPBQ-HTQZYQBOSA-N 1 0 161.245 0.118 20 0 ACADRO COc1ncccc1C[NH2+]C[C@H](C)O 37687927 409334790 /nfs/dbraw/zinc/33/47/90/409334790.db2.gz ORRHYEUHCBZDLP-QMMMGPOBSA-N 1 0 196.250 0.561 20 0 ACADRO C[C@@H]1C[C@@H]1C[NH2+]C[C@]1(C)CCC(=O)N1 651596986 409334856 /nfs/dbraw/zinc/33/48/56/409334856.db2.gz LXDFBEYTDXLHMT-KKZNHRDASA-N 1 0 196.294 0.901 20 0 ACADRO CC[C@H](O)C[NH2+]CC1CC1 37688338 409334902 /nfs/dbraw/zinc/33/49/02/409334902.db2.gz POXYJMWCUJAXCY-QMMMGPOBSA-N 1 0 143.230 0.757 20 0 ACADRO CC[C@@H](C)[C@H](C)[NH2+]CCN 37712679 409334971 /nfs/dbraw/zinc/33/49/71/409334971.db2.gz YKSKBGCVSBFRJB-SFYZADRCSA-N 1 0 144.262 0.969 20 0 ACADRO CC(C)C[NH2+]C[C@@]1(C)CCC(=O)N1 651597800 409335006 /nfs/dbraw/zinc/33/50/06/409335006.db2.gz ZASJAUGBINHVQQ-SNVBAGLBSA-N 1 0 184.283 0.901 20 0 ACADRO C[C@H](NCC[NH3+])c1ccccn1 37712376 409335080 /nfs/dbraw/zinc/33/50/80/409335080.db2.gz PHTSEQKOAZHSME-QMMMGPOBSA-N 1 0 165.240 0.691 20 0 ACADRO COc1ncccc1C[NH2+]C[C@@H](C)O 37687928 409335130 /nfs/dbraw/zinc/33/51/30/409335130.db2.gz ORRHYEUHCBZDLP-MRVPVSSYSA-N 1 0 196.250 0.561 20 0 ACADRO COC[C@@H](C)[NH2+]CCC(=O)N(C)C 37864330 409335906 /nfs/dbraw/zinc/33/59/06/409335906.db2.gz ASWWEZFQEXAKAG-MRVPVSSYSA-N 1 0 188.271 0.089 20 0 ACADRO CC(C)[C@@H]([NH3+])C(=O)N(C)CC1CC1 37816340 409335956 /nfs/dbraw/zinc/33/59/56/409335956.db2.gz 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/nfs/dbraw/zinc/33/67/66/409336766.db2.gz VIZPBLQZOOKRHS-ZETCQYMHSA-N 1 0 187.264 0.191 20 0 ACADRO C[NH2+]CCCC(=O)N(C)CC1CC1 37816383 409336554 /nfs/dbraw/zinc/33/65/54/409336554.db2.gz NBOFVNUTEKKYTF-UHFFFAOYSA-N 1 0 184.283 0.854 20 0 ACADRO CC(C)CN(C(=O)[C@@H](C)[NH3+])C1CC1 37806710 409336627 /nfs/dbraw/zinc/33/66/27/409336627.db2.gz ALGPSSTZMKPROP-MRVPVSSYSA-N 1 0 184.283 0.981 20 0 ACADRO CC(C)[C@H]([NH3+])C(=O)N(C)CC1CC1 37816339 409336648 /nfs/dbraw/zinc/33/66/48/409336648.db2.gz ASLJOGDJZLYBOT-VIFPVBQESA-N 1 0 184.283 0.838 20 0 ACADRO CC(C)CCN(C)C(=O)[C@H](C)[NH3+] 37817902 409336693 /nfs/dbraw/zinc/33/66/93/409336693.db2.gz GZKNHIGEWCYXBQ-QMMMGPOBSA-N 1 0 172.272 0.838 20 0 ACADRO CN(CC1CC1)C(=O)CCC[NH3+] 37816366 409336707 /nfs/dbraw/zinc/33/67/07/409336707.db2.gz ODAURPSVIINEBE-UHFFFAOYSA-N 1 0 170.256 0.594 20 0 ACADRO C[NH2+]CC(=O)N(CC(C)C)C1CC1 37806726 409336725 /nfs/dbraw/zinc/33/67/25/409336725.db2.gz MITNQBVAWHAFMY-UHFFFAOYSA-N 1 0 184.283 0.853 20 0 ACADRO CN(CC1CC1)C(=O)C[NH2+]CC1CC1 37816396 409336793 /nfs/dbraw/zinc/33/67/93/409336793.db2.gz DLVAVETWOSQMEQ-UHFFFAOYSA-N 1 0 196.294 0.854 20 0 ACADRO C[C@H](N(C)C(=O)C[NH3+])C(C)(C)C 37807091 409336806 /nfs/dbraw/zinc/33/68/06/409336806.db2.gz NCYLQNAWSNYBHQ-ZETCQYMHSA-N 1 0 172.272 0.838 20 0 ACADRO OC[C@@H](O)C[NH2+]Cc1ccccc1F 37849150 409336829 /nfs/dbraw/zinc/33/68/29/409336829.db2.gz BDNXCAYOCGVEKB-VIFPVBQESA-N 1 0 199.225 0.269 20 0 ACADRO CN(Cc1cccc(O)c1)C(=O)C[NH3+] 37824076 409336869 /nfs/dbraw/zinc/33/68/69/409336869.db2.gz WJRYYNCDZOCUHF-UHFFFAOYSA-N 1 0 194.234 0.309 20 0 ACADRO CC(C)CCN(C)C(=O)[C@@H](C)[NH3+] 37817901 409337014 /nfs/dbraw/zinc/33/70/14/409337014.db2.gz GZKNHIGEWCYXBQ-MRVPVSSYSA-N 1 0 172.272 0.838 20 0 ACADRO C[C@H](c1ccncc1)N(C)C(=O)C[NH3+] 37823888 409336907 /nfs/dbraw/zinc/33/69/07/409336907.db2.gz XPUPTRVTKIOIAC-MRVPVSSYSA-N 1 0 193.250 0.560 20 0 ACADRO CC(C)CN(C(=O)C[NH3+])C1CC1 37806688 409337110 /nfs/dbraw/zinc/33/71/10/409337110.db2.gz ODRZDVUWTRRWBP-UHFFFAOYSA-N 1 0 170.256 0.592 20 0 ACADRO COCCN(CC(C)C)C(=O)C[NH3+] 37809067 409337196 /nfs/dbraw/zinc/33/71/96/409337196.db2.gz AVVBIXSNXKMMGL-UHFFFAOYSA-N 1 0 188.271 0.076 20 0 ACADRO C[C@H]([NH3+])CC(=O)N(C)CC1CC1 37816384 409337215 /nfs/dbraw/zinc/33/72/15/409337215.db2.gz RNQQSFYITJCZDV-ZETCQYMHSA-N 1 0 170.256 0.592 20 0 ACADRO CC(C)CN(C(=O)CC[NH3+])C1CC1 37806704 409337225 /nfs/dbraw/zinc/33/72/25/409337225.db2.gz HGBHPYGFEHTYIR-UHFFFAOYSA-N 1 0 184.283 0.982 20 0 ACADRO CC(C)CCN(C(=O)C[NH3+])C1CC1 37806998 409337258 /nfs/dbraw/zinc/33/72/58/409337258.db2.gz OXPKAQHLRVRIEY-UHFFFAOYSA-N 1 0 184.283 0.982 20 0 ACADRO Cc1ccc(C[NH2+]C[C@H](O)CO)cc1 37848077 409337362 /nfs/dbraw/zinc/33/73/62/409337362.db2.gz GCBZJNYFEVCZAO-NSHDSACASA-N 1 0 195.262 0.438 20 0 ACADRO OC[C@@H](O)C[NH2+]CC1CCCCC1 37851593 409337457 /nfs/dbraw/zinc/33/74/57/409337457.db2.gz JUYNIMJADJQKKV-JTQLQIEISA-N 1 0 187.283 0.510 20 0 ACADRO CC[C@H]([NH3+])C(=O)N(C)CC1CC1 37816378 409337533 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ACADRO CC(C)CCCNC(=O)CC[NH3+] 38093880 409338515 /nfs/dbraw/zinc/33/85/15/409338515.db2.gz WZDVZYUGKGTYPO-UHFFFAOYSA-N 1 0 172.272 0.888 20 0 ACADRO C[C@H]1CCCN1C(=O)C[NH2+]C1CC1 37912072 409338528 /nfs/dbraw/zinc/33/85/28/409338528.db2.gz QHQARPPFMPPFKW-QMMMGPOBSA-N 1 0 182.267 0.749 20 0 ACADRO C[NH2+]CCCC(=O)N1CCC[C@@H]1C 37912076 409338645 /nfs/dbraw/zinc/33/86/45/409338645.db2.gz LBJQGDQBTMVSJN-VIFPVBQESA-N 1 0 184.283 0.997 20 0 ACADRO C[C@H]1CCC[C@H]([NH2+][C@@H]2COC[C@@H]2O)C1 37886759 409338876 /nfs/dbraw/zinc/33/88/76/409338876.db2.gz HTQRIUIKAMCRNR-MMWGEVLESA-N 1 0 199.294 0.914 20 0 ACADRO C[C@H]1CCCN1C(=O)C[NH2+]CC1CC1 37912102 409339015 /nfs/dbraw/zinc/33/90/15/409339015.db2.gz PWDFKMLYNYOAAB-VIFPVBQESA-N 1 0 196.294 0.997 20 0 ACADRO CC(C)C[C@@H](C)[NH2+][C@@H]1COC[C@@H]1O 37887237 409339033 /nfs/dbraw/zinc/33/90/33/409339033.db2.gz QOTCVXQFULMXRB-BBBLOLIVSA-N 1 0 187.283 0.770 20 0 ACADRO C[C@H]1CCC[C@@H]([NH2+][C@@H]2COC[C@@H]2O)C1 37886761 409339098 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ACADRO C[C@H](CNc1ncccn1)[NH+](C)C 37985879 409339837 /nfs/dbraw/zinc/33/98/37/409339837.db2.gz WYJNVBQESWBPFO-MRVPVSSYSA-N 1 0 180.255 0.839 20 0 ACADRO CC[C@H](C)NC(=O)CC[NH2+]C 38014768 409339942 /nfs/dbraw/zinc/33/99/42/409339942.db2.gz XSKWXXOWDQIZFJ-ZETCQYMHSA-N 1 0 158.245 0.511 20 0 ACADRO CC(C)CCCNC(=O)[C@@H](C)[NH3+] 38093888 409340022 /nfs/dbraw/zinc/34/00/22/409340022.db2.gz PGWULKZXARFKDN-MRVPVSSYSA-N 1 0 172.272 0.886 20 0 ACADRO CC(C)[NH2+]C[C@H](C)N(C)C 38088570 409340044 /nfs/dbraw/zinc/34/00/44/409340044.db2.gz OGNFWOGUOYORNN-QMMMGPOBSA-N 1 0 144.262 0.935 20 0 ACADRO C[C@@H]1CCCC[C@H]1[NH2+][C@@H]1COC[C@@H]1O 37880264 409340074 /nfs/dbraw/zinc/34/00/74/409340074.db2.gz VHBCJYUCRJVHHO-DBIOUOCHSA-N 1 0 199.294 0.914 20 0 ACADRO CC(C)C[NH2+]Cc1nncn1C 37989039 409340090 /nfs/dbraw/zinc/34/00/90/409340090.db2.gz ZWPPMFDVXVOKBS-UHFFFAOYSA-N 1 0 168.244 0.561 20 0 ACADRO CC[C@H](O)C[NH2+]C[C@@H]1CCOC1 38094287 409340154 /nfs/dbraw/zinc/34/01/54/409340154.db2.gz KKLGUIASCYQKLG-IUCAKERBSA-N 1 0 173.256 0.383 20 0 ACADRO CC(C)CCCNC(=O)[C@H](C)[NH3+] 38093889 409340161 /nfs/dbraw/zinc/34/01/61/409340161.db2.gz PGWULKZXARFKDN-QMMMGPOBSA-N 1 0 172.272 0.886 20 0 ACADRO CC(C)C[C@H](C)[NH2+][C@@H]1COC[C@@H]1O 37887238 409340209 /nfs/dbraw/zinc/34/02/09/409340209.db2.gz QOTCVXQFULMXRB-AEJSXWLSSA-N 1 0 187.283 0.770 20 0 ACADRO CC[C@@H](C)NC(=O)CC[NH2+]C 38014767 409340225 /nfs/dbraw/zinc/34/02/25/409340225.db2.gz XSKWXXOWDQIZFJ-SSDOTTSWSA-N 1 0 158.245 0.511 20 0 ACADRO C[C@H](O)C[N@H+](C)CC1CC1 37926068 409340249 /nfs/dbraw/zinc/34/02/49/409340249.db2.gz KARFEJXQAFODIL-ZETCQYMHSA-N 1 0 143.230 0.709 20 0 ACADRO C[NH2+]CCNC(=O)c1ccc(C)cc1 37902916 409340292 /nfs/dbraw/zinc/34/02/92/409340292.db2.gz XZPZJXUULBRMBZ-UHFFFAOYSA-N 1 0 192.262 0.944 20 0 ACADRO CC(C)CCC[NH2+][C@@H]1COC[C@H]1O 38093785 409340316 /nfs/dbraw/zinc/34/03/16/409340316.db2.gz DRTXEDWKZTYWIU-NXEZZACHSA-N 1 0 187.283 0.772 20 0 ACADRO C[C@H](CNc1cnccn1)[NH+](C)C 37988034 409340347 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ACADRO CC(C)C[NH2+][C@H](CO)CCF 652016136 409345718 /nfs/dbraw/zinc/34/57/18/409345718.db2.gz UAMILDQIKDKSSI-QMMMGPOBSA-N 1 0 163.236 0.953 20 0 ACADRO OC[C@H](CCF)[NH2+]Cc1ccncc1 652016030 409345743 /nfs/dbraw/zinc/34/57/43/409345743.db2.gz QXXIKBQJGUXAKQ-JTQLQIEISA-N 1 0 198.241 0.892 20 0 ACADRO OC[C@@H](CCF)[NH2+]CC1CC1 652016738 409345759 /nfs/dbraw/zinc/34/57/59/409345759.db2.gz GEUZNSFOZPXTIY-MRVPVSSYSA-N 1 0 161.220 0.707 20 0 ACADRO OC[C@H](CCF)[NH2+]CC1CC1 652016739 409345764 /nfs/dbraw/zinc/34/57/64/409345764.db2.gz GEUZNSFOZPXTIY-QMMMGPOBSA-N 1 0 161.220 0.707 20 0 ACADRO OC[C@H](CCF)[NH2+]Cc1ncc[nH]1 652016931 409345779 /nfs/dbraw/zinc/34/57/79/409345779.db2.gz KIJLMDCSPXBRFM-ZETCQYMHSA-N 1 0 187.218 0.220 20 0 ACADRO C[C@H]1C[C@@H]1C[NH2+]CCN1CCCC1=O 651997612 409345828 /nfs/dbraw/zinc/34/58/28/409345828.db2.gz PRXWKCUYQRRTTD-VHSXEESVSA-N 1 0 196.294 0.854 20 0 ACADRO COC1CC([NH2+][C@@H](CO)CCF)C1 652019677 409345861 /nfs/dbraw/zinc/34/58/61/409345861.db2.gz 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199.298 0.646 20 0 ACADRO C[C@@H]1OCC[C@@H]1[NH2+][C@H](CO)CCF 652029668 409348555 /nfs/dbraw/zinc/34/85/55/409348555.db2.gz SKVNTOZNCDALBM-CIUDSAMLSA-N 1 0 191.246 0.474 20 0 ACADRO C[C@H](CCO)[N@H+](C)Cc1cn[nH]c1 652048609 409348601 /nfs/dbraw/zinc/34/86/01/409348601.db2.gz QEKCULLUGYUEGU-MRVPVSSYSA-N 1 0 183.255 0.612 20 0 ACADRO CC(C)CNC(=O)C[C@H]1CCC[NH2+]1 42165322 409348997 /nfs/dbraw/zinc/34/89/97/409348997.db2.gz BIPWZJDXYPSDIS-SECBINFHSA-N 1 0 184.283 0.901 20 0 ACADRO CC[C@H]([NH3+])C(=O)NC[C@H](C)COC 41679469 409349007 /nfs/dbraw/zinc/34/90/07/409349007.db2.gz FSKLZKVYMCEEQB-YUMQZZPRSA-N 1 0 188.271 0.122 20 0 ACADRO CCCN(C)C(=O)C[C@@H]1CCC[NH2+]1 42165984 409349097 /nfs/dbraw/zinc/34/90/97/409349097.db2.gz JJHCVPJCZDXGRA-VIFPVBQESA-N 1 0 184.283 0.997 20 0 ACADRO C[C@H]([NH3+])CN(C)C[C@@H]1CCCCO1 42308726 409349195 /nfs/dbraw/zinc/34/91/95/409349195.db2.gz BGDLLKRKQFRMGD-UWVGGRQHSA-N 1 0 186.299 0.835 20 0 ACADRO CC[C@H]([NH3+])C(=O)NC[C@@H](C)COC 41679467 409350389 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186.280 0.656 20 0 ACADRO Cc1ccc(C[NH2+]C[C@@H](O)CO)cc1 41582217 409350685 /nfs/dbraw/zinc/35/06/85/409350685.db2.gz GCBZJNYFEVCZAO-LLVKDONJSA-N 1 0 195.262 0.438 20 0 ACADRO CC[C@@H]([NH3+])C(=O)NC[C@H](C)COC 41679470 409350700 /nfs/dbraw/zinc/35/07/00/409350700.db2.gz FSKLZKVYMCEEQB-JGVFFNPUSA-N 1 0 188.271 0.122 20 0 ACADRO CCCCOCC[NH2+]CCC(N)=O 42359791 409351060 /nfs/dbraw/zinc/35/10/60/409351060.db2.gz ZIYZJQHJNWOMLD-UHFFFAOYSA-N 1 0 188.271 0.268 20 0 ACADRO CC(C)C(C)(C)NC(=O)NCC[NH3+] 652202808 409351164 /nfs/dbraw/zinc/35/11/64/409351164.db2.gz UYRKCLMOLRXHJD-UHFFFAOYSA-N 1 0 187.287 0.679 20 0 ACADRO CN(CC[NH3+])Cc1cscn1 42860489 409351802 /nfs/dbraw/zinc/35/18/02/409351802.db2.gz JEERWOUMKOXYHE-UHFFFAOYSA-N 1 0 171.269 0.534 20 0 ACADRO C[NH2+]CCC(=O)N(C)C(C)C 43599847 409351838 /nfs/dbraw/zinc/35/18/38/409351838.db2.gz WILDBQCROXGAHX-UHFFFAOYSA-N 1 0 158.245 0.463 20 0 ACADRO CC[C@H](C)[C@@H](C)NC(=O)C[NH3+] 42558568 409352036 /nfs/dbraw/zinc/35/20/36/409352036.db2.gz 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0.154 20 0 ACADRO C[C@H](N[C@@H]1CCC[NH2+]C1)[C@@H]1CCCO1 43325174 409352905 /nfs/dbraw/zinc/35/29/05/409352905.db2.gz PJOGNWODDWTTOA-AXFHLTTASA-N 1 0 198.310 0.896 20 0 ACADRO C[NH2+]CCC(=O)NCC1CC1 43599578 409352974 /nfs/dbraw/zinc/35/29/74/409352974.db2.gz ZXSWKCWBFCVYNX-UHFFFAOYSA-N 1 0 156.229 0.122 20 0 ACADRO CCCCCNC(=O)CC[NH2+]C 43599722 409352987 /nfs/dbraw/zinc/35/29/87/409352987.db2.gz NQDJIAFAOVFSRJ-UHFFFAOYSA-N 1 0 172.272 0.902 20 0 ACADRO C[C@H](C[NH3+])N(C)Cc1cscn1 42863454 409353012 /nfs/dbraw/zinc/35/30/12/409353012.db2.gz AOQQARARSGYZGZ-SSDOTTSWSA-N 1 0 185.296 0.922 20 0 ACADRO C[C@@H]([NH3+])C(=O)N1CCO[C@@H]2CCC[C@@H]21 43427457 409353055 /nfs/dbraw/zinc/35/30/55/409353055.db2.gz UBPFDWUSBMGPNS-HRDYMLBCSA-N 1 0 198.266 0.114 20 0 ACADRO CO[C@H](C)[C@H](C)[NH2+][C@@H](CO)CCF 652304795 409353110 /nfs/dbraw/zinc/35/31/10/409353110.db2.gz RHKCLOZEUJZDMP-DJLDLDEBSA-N 1 0 193.262 0.720 20 0 ACADRO CCOCCCNC(=O)CC[NH2+]C 43599892 409353147 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C[NH2+]C[C@@](C)(O)CN(C)CC(F)F 652337301 409353574 /nfs/dbraw/zinc/35/35/74/409353574.db2.gz AQXZPALZJFSTFE-MRVPVSSYSA-N 1 0 196.241 0.154 20 0 ACADRO C[C@H](CO)C1CCN(CC[NH3+])CC1 652358449 409353626 /nfs/dbraw/zinc/35/36/26/409353626.db2.gz FOBOEUKEHXDAOV-SECBINFHSA-N 1 0 186.299 0.286 20 0 ACADRO CC[C@@H](C)[C@H](C)NC(=O)C[NH3+] 42558571 409353713 /nfs/dbraw/zinc/35/37/13/409353713.db2.gz XWAVLMCRZYMJMO-RQJHMYQMSA-N 1 0 158.245 0.496 20 0 ACADRO CC[C@H](C)[C@@H](C)NC(=O)[C@H](C)[NH3+] 42558838 409353745 /nfs/dbraw/zinc/35/37/45/409353745.db2.gz NQKMWGUKWOJLQG-BIIVOSGPSA-N 1 0 172.272 0.884 20 0 ACADRO CN(CC[NH3+])Cc1cc2n(n1)CCC2 652341281 409353760 /nfs/dbraw/zinc/35/37/60/409353760.db2.gz BBGNYQNNXSJSHT-UHFFFAOYSA-N 1 0 194.282 0.220 20 0 ACADRO C[NH2+]CCC(=O)NCCC(C)C 43599751 409353799 /nfs/dbraw/zinc/35/37/99/409353799.db2.gz UGGBTDJVRCQPBN-UHFFFAOYSA-N 1 0 172.272 0.758 20 0 ACADRO CN(Cc1cscn1)C(=O)CC[NH3+] 42868697 409353844 /nfs/dbraw/zinc/35/38/44/409353844.db2.gz 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CC[C@@H]([NH3+])C(=O)NCc1cc(C)on1 44727164 409358949 /nfs/dbraw/zinc/35/89/49/409358949.db2.gz DBNRNYLEFTVLPD-MRVPVSSYSA-N 1 0 197.238 0.337 20 0 ACADRO C[C@@H](C[NH3+])C(=O)NCC(C)(C)C 44803520 409359012 /nfs/dbraw/zinc/35/90/12/409359012.db2.gz RMHGBNGZGKFZPZ-ZETCQYMHSA-N 1 0 172.272 0.744 20 0 ACADRO CCOC[C@@H](C)[NH2+][C@H]1CCC[C@@H]1O 44723866 409359074 /nfs/dbraw/zinc/35/90/74/409359074.db2.gz MSPKQHHHICFEKS-UTLUCORTSA-N 1 0 187.283 0.914 20 0 ACADRO CCCNC(=O)C(C)(C)C[NH3+] 44751202 409359099 /nfs/dbraw/zinc/35/90/99/409359099.db2.gz VVDMBEUMPWEDCO-UHFFFAOYSA-N 1 0 158.245 0.498 20 0 ACADRO CC[C@H](C)N(C)C(=O)[C@@H](C)C[NH3+] 44800588 409359106 /nfs/dbraw/zinc/35/91/06/409359106.db2.gz XLQZJLYOQUMDIM-YUMQZZPRSA-N 1 0 172.272 0.838 20 0 ACADRO CCCN(C)C(=O)[C@H](C)C[NH3+] 44800526 409359116 /nfs/dbraw/zinc/35/91/16/409359116.db2.gz VJYSUIWKBFPAIS-SSDOTTSWSA-N 1 0 158.245 0.450 20 0 ACADRO CCOC[C@H](C)[NH2+]C[C@@H](C)O 44723850 409359200 /nfs/dbraw/zinc/35/92/00/409359200.db2.gz YGNVWSFPZLQEOL-JGVFFNPUSA-N 1 0 161.245 0.382 20 0 ACADRO CCCCCNC(=O)[C@H](C)C[NH3+] 44797278 409359205 /nfs/dbraw/zinc/35/92/05/409359205.db2.gz XAFVREHYMZCBHD-MRVPVSSYSA-N 1 0 172.272 0.888 20 0 ACADRO Cc1cc(CNC(=O)C(C)(C)[NH3+])no1 44727077 409359216 /nfs/dbraw/zinc/35/92/16/409359216.db2.gz DPKBVIKMLCWPGY-UHFFFAOYSA-N 1 0 197.238 0.337 20 0 ACADRO C[NH+](C)CC(=O)NC1(C2CCC2)CC1 652868780 409359219 /nfs/dbraw/zinc/35/92/19/409359219.db2.gz RJNSXWSEZWNDIM-UHFFFAOYSA-N 1 0 196.294 0.997 20 0 ACADRO CC(C)NC(=O)[C@H](C)C[NH3+] 44795573 409359242 /nfs/dbraw/zinc/35/92/42/409359242.db2.gz IXRLVYNAECBNEB-ZCFIWIBFSA-N 1 0 144.218 0.106 20 0 ACADRO CCCN(C(=O)[C@@H](C)C[NH3+])C1CC1 44800503 409359248 /nfs/dbraw/zinc/35/92/48/409359248.db2.gz UVRABEPELLRLFT-QMMMGPOBSA-N 1 0 184.283 0.982 20 0 ACADRO Cc1cc(CNC(=O)C[C@H](C)[NH3+])no1 44727168 409359254 /nfs/dbraw/zinc/35/92/54/409359254.db2.gz KRQRMCBWXLEOSY-LURJTMIESA-N 1 0 197.238 0.337 20 0 ACADRO CC(C)CCNC(=O)[C@@H](C)C[NH3+] 44798645 409359277 /nfs/dbraw/zinc/35/92/77/409359277.db2.gz DZLFOOUFVMYPQM-QMMMGPOBSA-N 1 0 172.272 0.744 20 0 ACADRO Cc1cc(CNC(=O)C[C@@H](C)[NH3+])no1 44727167 409359290 /nfs/dbraw/zinc/35/92/90/409359290.db2.gz KRQRMCBWXLEOSY-ZCFIWIBFSA-N 1 0 197.238 0.337 20 0 ACADRO CC[C@H](C)NC(=O)C(C)(C)C[NH3+] 44751226 409359295 /nfs/dbraw/zinc/35/92/95/409359295.db2.gz BHYXOXCHPVHSTA-ZETCQYMHSA-N 1 0 172.272 0.886 20 0 ACADRO C[NH2+]CCC(=O)NCc1cc(C)on1 44727095 409359318 /nfs/dbraw/zinc/35/93/18/409359318.db2.gz FYNPVNNEXHSDDI-UHFFFAOYSA-N 1 0 197.238 0.209 20 0 ACADRO CCn1cc(NC(=O)[C@@H](C)C[NH3+])cn1 44801499 409359330 /nfs/dbraw/zinc/35/93/30/409359330.db2.gz YQOWLDAUGXCXMD-ZETCQYMHSA-N 1 0 196.254 0.436 20 0 ACADRO CCCCN(C)C(=O)[C@@H](C)C[NH3+] 44796932 409359397 /nfs/dbraw/zinc/35/93/97/409359397.db2.gz VBYCSJFSLJCNQU-QMMMGPOBSA-N 1 0 172.272 0.840 20 0 ACADRO C[C@H](C[NH3+])C(=O)N(C)CC1CC1 44803337 409359419 /nfs/dbraw/zinc/35/94/19/409359419.db2.gz VULDNWSTIJTZFP-SSDOTTSWSA-N 1 0 170.256 0.450 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/nfs/dbraw/zinc/35/97/12/409359712.db2.gz TVZCEKAVEDBYAC-UHFFFAOYSA-N 1 0 184.283 0.840 20 0 ACADRO CCCNC(=O)[C@H](C)C[NH3+] 44795341 409359755 /nfs/dbraw/zinc/35/97/55/409359755.db2.gz CHBSTXQZJQQZNG-ZCFIWIBFSA-N 1 0 144.218 0.107 20 0 ACADRO CC[C@H](C)NC(=O)[C@@H](C)C[NH3+] 44795731 409359789 /nfs/dbraw/zinc/35/97/89/409359789.db2.gz KBOBFKMCWMTPIB-BQBZGAKWSA-N 1 0 158.245 0.496 20 0 ACADRO CCC(CC)(C[NH3+])C(=O)NC 44761371 409359818 /nfs/dbraw/zinc/35/98/18/409359818.db2.gz UBJFMFLKZXYUOS-UHFFFAOYSA-N 1 0 158.245 0.498 20 0 ACADRO Cc1cc(CNC(=O)CCC[NH3+])no1 44727117 409359936 /nfs/dbraw/zinc/35/99/36/409359936.db2.gz BDWGIWMXMQLVBB-UHFFFAOYSA-N 1 0 197.238 0.338 20 0 ACADRO CC[C@H](C)N(C)C(=O)[C@H](C)C[NH3+] 44800592 409359947 /nfs/dbraw/zinc/35/99/47/409359947.db2.gz XLQZJLYOQUMDIM-SFYZADRCSA-N 1 0 172.272 0.838 20 0 ACADRO CC[C@@H](C)N(C)C(=O)[C@H](C)C[NH3+] 44800590 409359974 /nfs/dbraw/zinc/35/99/74/409359974.db2.gz XLQZJLYOQUMDIM-HTQZYQBOSA-N 1 0 172.272 0.838 20 0 ACADRO CC(C)N(C)C(=O)[C@@H](C)C[NH3+] 44796386 409359986 /nfs/dbraw/zinc/35/99/86/409359986.db2.gz PBIHHQSXXYZIRH-ZETCQYMHSA-N 1 0 158.245 0.448 20 0 ACADRO Cc1cc(CN2CC[C@@H](C[NH3+])C2)no1 44725592 409360108 /nfs/dbraw/zinc/36/01/08/409360108.db2.gz DFIUXHDYZAJUIQ-VIFPVBQESA-N 1 0 195.266 0.764 20 0 ACADRO C[C@@H](C[NH3+])C(=O)NC(C1CC1)C1CC1 44806080 409360157 /nfs/dbraw/zinc/36/01/57/409360157.db2.gz MNBCZFJDRVGIRZ-ZETCQYMHSA-N 1 0 196.294 0.886 20 0 ACADRO C[C@H](C[NH3+])C(=O)NCC(F)(F)F 44799102 409360234 /nfs/dbraw/zinc/36/02/34/409360234.db2.gz HJCPEOKZSPVFIK-SCSAIBSYSA-N 1 0 184.161 0.260 20 0 ACADRO Cc1cc(CN2CC[C@H](C[NH3+])C2)no1 44725591 409360292 /nfs/dbraw/zinc/36/02/92/409360292.db2.gz DFIUXHDYZAJUIQ-SECBINFHSA-N 1 0 195.266 0.764 20 0 ACADRO C[C@H](C[NH3+])C(=O)NCC1CCCC1 44800859 409360313 /nfs/dbraw/zinc/36/03/13/409360313.db2.gz ICOWUTKHJMKLES-MRVPVSSYSA-N 1 0 184.283 0.888 20 0 ACADRO C[C@H](C[NH3+])C(=O)NCc1ccccn1 44794742 409360321 /nfs/dbraw/zinc/36/03/21/409360321.db2.gz 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409360431 /nfs/dbraw/zinc/36/04/31/409360431.db2.gz HMYKBTFGQYRLRB-SSDOTTSWSA-N 1 0 182.223 0.491 20 0 ACADRO C[C@H](C[NH3+])C(=O)NCC(C)(C)C 44803523 409360445 /nfs/dbraw/zinc/36/04/45/409360445.db2.gz RMHGBNGZGKFZPZ-SSDOTTSWSA-N 1 0 172.272 0.744 20 0 ACADRO C[C@H](C[NH3+])C(=O)NCc1cccnc1 44799705 409360523 /nfs/dbraw/zinc/36/05/23/409360523.db2.gz MYTMRRVUJITVDL-MRVPVSSYSA-N 1 0 193.250 0.293 20 0 ACADRO CC[C@@H](O)C[NH2+][C@H]1CCN(C2CC2)C1 44722309 409360534 /nfs/dbraw/zinc/36/05/34/409360534.db2.gz RQTIYRLBJSZGMN-GXSJLCMTSA-N 1 0 198.310 0.584 20 0 ACADRO CC(C)(C[NH3+])C(=O)NCC1CC1 44751266 409360593 /nfs/dbraw/zinc/36/05/93/409360593.db2.gz MZSPEFWJUJLTJS-UHFFFAOYSA-N 1 0 170.256 0.498 20 0 ACADRO CC[C@H](C)NC(=O)[C@H](C)C[NH3+] 44795737 409360602 /nfs/dbraw/zinc/36/06/02/409360602.db2.gz KBOBFKMCWMTPIB-RQJHMYQMSA-N 1 0 158.245 0.496 20 0 ACADRO COCCCCNC(=O)[C@@H](C)C[NH3+] 44808468 409360668 /nfs/dbraw/zinc/36/06/68/409360668.db2.gz VVWZMCKHLRQPIG-QMMMGPOBSA-N 1 0 188.271 0.124 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C[C@H]([N@H+](C)CC(N)=O)C(C)(C)C 55481864 409395621 /nfs/dbraw/zinc/39/56/21/409395621.db2.gz CIYDJDBFLGYQHL-ZETCQYMHSA-N 1 0 172.272 0.838 20 0 ACADRO CC(=O)CN1CC[NH+](CC(C)C)CC1 55080209 409395730 /nfs/dbraw/zinc/39/57/30/409395730.db2.gz PEUWFZLVYCXXII-UHFFFAOYSA-N 1 0 198.310 0.849 20 0 ACADRO [NH3+]CCNC(=O)CCc1ccccn1 57489061 409395757 /nfs/dbraw/zinc/39/57/57/409395757.db2.gz XEGAILNNFRDWOI-UHFFFAOYSA-N 1 0 193.250 0.089 20 0 ACADRO [NH3+]CCNC(=O)CCC(F)(F)F 58862409 409395903 /nfs/dbraw/zinc/39/59/03/409395903.db2.gz IINKZHYPCVPJMT-UHFFFAOYSA-N 1 0 184.161 0.404 20 0 ACADRO CCC[NH2+]Cc1ncnn1CC 54499035 409395953 /nfs/dbraw/zinc/39/59/53/409395953.db2.gz MJQSYDPXTHOWKM-UHFFFAOYSA-N 1 0 168.244 0.798 20 0 ACADRO CCCC[C@@H](C)C(=O)NCC[NH3+] 58849068 409396057 /nfs/dbraw/zinc/39/60/57/409396057.db2.gz PYBFGGNHAJKUAE-MRVPVSSYSA-N 1 0 172.272 0.888 20 0 ACADRO CC[C@H](C)[NH+]1CCN(CC(C)=O)CC1 55068537 409396128 /nfs/dbraw/zinc/39/61/28/409396128.db2.gz ISGGURRPPUIIPX-JTQLQIEISA-N 1 0 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COCc1noc([C@@H](C)[C@@H](C)[NH3+])n1 71002418 409437979 /nfs/dbraw/zinc/43/79/79/409437979.db2.gz KLPBLPHTEUZXPH-NTSWFWBYSA-N 1 0 185.227 0.667 20 0 ACADRO C[C@@H](O)C[NH2+][C@]1(C)CCO[C@H]1C1CC1 656495862 409438026 /nfs/dbraw/zinc/43/80/26/409438026.db2.gz ZVSZNJPQRXACBW-DVVUODLYSA-N 1 0 199.294 0.914 20 0 ACADRO C[C@H](O)C[N@H+]1CC=CCC1 656494756 409438103 /nfs/dbraw/zinc/43/81/03/409438103.db2.gz PZYIPBWBAXOPTR-QMMMGPOBSA-N 1 0 141.214 0.629 20 0 ACADRO CN1CCC([NH2+][C@H]2CCCOC2)CC1 71010985 409438120 /nfs/dbraw/zinc/43/81/20/409438120.db2.gz QLJYVABPLUMSSF-NSHDSACASA-N 1 0 198.310 0.849 20 0 ACADRO C[C@@H](O)C[N@H+](C)C[C@@H]1CCC[C@H]1O 656478146 409438150 /nfs/dbraw/zinc/43/81/50/409438150.db2.gz HNZICLOOVJXBKS-KXUCPTDWSA-N 1 0 187.283 0.460 20 0 ACADRO C[C@@H](O)C[N@H+](C)C[C@H]1CCC[C@H]1O 656478147 409438172 /nfs/dbraw/zinc/43/81/72/409438172.db2.gz HNZICLOOVJXBKS-OPRDCNLKSA-N 1 0 187.283 0.460 20 0 ACADRO C[C@@H](O)C[NH2+][C@@]1(C)CCO[C@@H]1C1CC1 656495864 409438376 /nfs/dbraw/zinc/43/83/76/409438376.db2.gz ZVSZNJPQRXACBW-IEBDPFPHSA-N 1 0 199.294 0.914 20 0 ACADRO CC[C@@H]([NH2+]C[C@@H](C)O)[C@@H]1CCCO1 656496380 409438391 /nfs/dbraw/zinc/43/83/91/409438391.db2.gz DNKVGKUSMODQCK-BBBLOLIVSA-N 1 0 187.283 0.914 20 0 ACADRO C[C@@H](O)C[NH2+][C@@]1(C)CCO[C@H]1C1CC1 656495865 409438537 /nfs/dbraw/zinc/43/85/37/409438537.db2.gz ZVSZNJPQRXACBW-MIMYLULJSA-N 1 0 199.294 0.914 20 0 ACADRO COCCOC1C[NH+](C[C@H]2C[C@H]2C)C1 656520161 409439389 /nfs/dbraw/zinc/43/93/89/409439389.db2.gz UVOVIUVMLCPGTL-NXEZZACHSA-N 1 0 199.294 0.990 20 0 ACADRO CC(C)(CNC(N)=[NH2+])C1(O)CCCC1 656508462 409439396 /nfs/dbraw/zinc/43/93/96/409439396.db2.gz GDQSLEPKRLVBEI-UHFFFAOYSA-N 1 0 199.298 0.801 20 0 ACADRO Cn1ncc(C2CC2)c1CNC(N)=[NH2+] 656508513 409439450 /nfs/dbraw/zinc/43/94/50/409439450.db2.gz JEZYZKMLCSOQCY-UHFFFAOYSA-N 1 0 193.254 0.281 20 0 ACADRO CCCC(O)(CCC)CNC(N)=[NH2+] 656508360 409439499 /nfs/dbraw/zinc/43/94/99/409439499.db2.gz SMVUQWXPDDOFGC-UHFFFAOYSA-N 1 0 187.287 0.801 20 0 ACADRO CCc1cnccc1CNC(N)=[NH2+] 656508313 409439687 /nfs/dbraw/zinc/43/96/87/409439687.db2.gz GOLMLZJGSXOEOX-UHFFFAOYSA-N 1 0 178.239 0.627 20 0 ACADRO C[C@@H](CNC(N)=[NH2+])c1ccncc1 656508310 409439738 /nfs/dbraw/zinc/43/97/38/409439738.db2.gz GBUFLXZOROLPAL-ZETCQYMHSA-N 1 0 178.239 0.668 20 0 ACADRO C[C@@](O)(CNC(N)=[NH2+])C1CCCCC1 656508330 409439944 /nfs/dbraw/zinc/43/99/44/409439944.db2.gz LJNRNAFILZGBEI-SNVBAGLBSA-N 1 0 199.298 0.801 20 0 ACADRO CC(C)(CNC(N)=[NH2+])c1ccncc1 656508318 409439973 /nfs/dbraw/zinc/43/99/73/409439973.db2.gz HFEULJAVXXNEQR-UHFFFAOYSA-N 1 0 192.266 0.842 20 0 ACADRO C[C@](O)(CNC(N)=[NH2+])C1CCCCC1 656508329 409439985 /nfs/dbraw/zinc/43/99/85/409439985.db2.gz LJNRNAFILZGBEI-JTQLQIEISA-N 1 0 199.298 0.801 20 0 ACADRO CC[C@H](C)CCNC(N)=[NH2+] 656508670 409439988 /nfs/dbraw/zinc/43/99/88/409439988.db2.gz VVBNBQOPZYAOSD-LURJTMIESA-N 1 0 143.234 0.906 20 0 ACADRO COCCOC1C[NH+](C[C@H]2C[C@@H]2C)C1 656520163 409440011 /nfs/dbraw/zinc/44/00/11/409440011.db2.gz UVOVIUVMLCPGTL-VHSXEESVSA-N 1 0 199.294 0.990 20 0 ACADRO COCc1csc(CNC(N)=[NH2+])c1 656508497 409440107 /nfs/dbraw/zinc/44/01/07/409440107.db2.gz IPTHICCWTBNWEX-UHFFFAOYSA-N 1 0 199.279 0.878 20 0 ACADRO CC[C@@H](C)CCNC(N)=[NH2+] 656508671 409440245 /nfs/dbraw/zinc/44/02/45/409440245.db2.gz VVBNBQOPZYAOSD-ZCFIWIBFSA-N 1 0 143.234 0.906 20 0 ACADRO CC(C)[C@@H](O)C(C)(C)CNC(N)=[NH2+] 656508314 409440254 /nfs/dbraw/zinc/44/02/54/409440254.db2.gz GQXACBAXUGKITH-SSDOTTSWSA-N 1 0 187.287 0.513 20 0 ACADRO CC(C)[C@H](O)C(C)(C)CNC(N)=[NH2+] 656508315 409440324 /nfs/dbraw/zinc/44/03/24/409440324.db2.gz GQXACBAXUGKITH-ZETCQYMHSA-N 1 0 187.287 0.513 20 0 ACADRO COCCOC1C[NH+](C[C@@H]2C[C@@H]2C)C1 656520162 409440411 /nfs/dbraw/zinc/44/04/11/409440411.db2.gz UVOVIUVMLCPGTL-UWVGGRQHSA-N 1 0 199.294 0.990 20 0 ACADRO COCCOC1C[NH+](C[C@@H]2C[C@H]2C)C1 656520164 409440435 /nfs/dbraw/zinc/44/04/35/409440435.db2.gz UVOVIUVMLCPGTL-ZJUUUORDSA-N 1 0 199.294 0.990 20 0 ACADRO C[C@H](CNC(N)=[NH2+])c1ccncc1 656508309 409440477 /nfs/dbraw/zinc/44/04/77/409440477.db2.gz GBUFLXZOROLPAL-SSDOTTSWSA-N 1 0 178.239 0.668 20 0 ACADRO CCNC(=O)NCC[C@H](C)[NH+](C)C 656544019 409441181 /nfs/dbraw/zinc/44/11/81/409441181.db2.gz VMKTXOZZBYDPTP-QMMMGPOBSA-N 1 0 187.287 0.646 20 0 ACADRO CNC(=O)NCC[C@H](C)[NH+](C)C 656542581 409441343 /nfs/dbraw/zinc/44/13/43/409441343.db2.gz JGMDDLCZEHUCLK-ZETCQYMHSA-N 1 0 173.260 0.256 20 0 ACADRO CCNC(=O)NCC[C@@H](C)[NH+](C)C 656544018 409441654 /nfs/dbraw/zinc/44/16/54/409441654.db2.gz VMKTXOZZBYDPTP-MRVPVSSYSA-N 1 0 187.287 0.646 20 0 ACADRO CNC(=O)NCC[C@@H](C)[NH+](C)C 656542580 409441943 /nfs/dbraw/zinc/44/19/43/409441943.db2.gz JGMDDLCZEHUCLK-SSDOTTSWSA-N 1 0 173.260 0.256 20 0 ACADRO CC1CC[NH+](C[C@H](C)NC(N)=O)CC1 656554627 409442682 /nfs/dbraw/zinc/44/26/82/409442682.db2.gz MRYLPAOALPTMSH-VIFPVBQESA-N 1 0 199.298 0.775 20 0 ACADRO CCc1ncn(CC[C@@H]2CC[NH2+]C2)n1 656601114 409442700 /nfs/dbraw/zinc/44/27/00/409442700.db2.gz QWXZQVPGBBPTMJ-VIFPVBQESA-N 1 0 194.282 0.840 20 0 ACADRO CCc1ncn(CC[C@H]2CC[NH2+]C2)n1 656601113 409443083 /nfs/dbraw/zinc/44/30/83/409443083.db2.gz QWXZQVPGBBPTMJ-SECBINFHSA-N 1 0 194.282 0.840 20 0 ACADRO CC1CC[NH+](C[C@@H](C)NC(N)=O)CC1 656554625 409443697 /nfs/dbraw/zinc/44/36/97/409443697.db2.gz MRYLPAOALPTMSH-SECBINFHSA-N 1 0 199.298 0.775 20 0 ACADRO COC[C@@H](CO)[NH2+]C1CC2(CCC2)C1 656583562 409443769 /nfs/dbraw/zinc/44/37/69/409443769.db2.gz PDBHHYWVIOWZFY-SNVBAGLBSA-N 1 0 199.294 0.916 20 0 ACADRO COC[C@H](CO)[NH2+]C1CC2(CCC2)C1 656583561 409443831 /nfs/dbraw/zinc/44/38/31/409443831.db2.gz PDBHHYWVIOWZFY-JTQLQIEISA-N 1 0 199.294 0.916 20 0 ACADRO [NH3+]Cc1nnnn1CCCC1CCC1 656612024 409444551 /nfs/dbraw/zinc/44/45/51/409444551.db2.gz RKGFTNMIIAOISU-UHFFFAOYSA-N 1 0 195.270 0.712 20 0 ACADRO CC[C@H](C)C[NH+]1CC(NC(C)=O)C1 656621266 409445127 /nfs/dbraw/zinc/44/51/27/409445127.db2.gz YEVOJTYKVGDPDU-QMMMGPOBSA-N 1 0 184.283 0.853 20 0 ACADRO CC[C@@H](C)C[NH+]1CC(NC(C)=O)C1 656621265 409445544 /nfs/dbraw/zinc/44/55/44/409445544.db2.gz YEVOJTYKVGDPDU-MRVPVSSYSA-N 1 0 184.283 0.853 20 0 ACADRO COC[C@H](O)C[N@@H+]1C[C@@H]2CCCC[C@@H]21 656701329 409446709 /nfs/dbraw/zinc/44/67/09/409446709.db2.gz PKOAEDMAPWKAQF-AXFHLTTASA-N 1 0 199.294 0.868 20 0 ACADRO COC[C@@H](O)C[N@@H+]1C[C@@H]2CCCC[C@@H]21 656701330 409446754 /nfs/dbraw/zinc/44/67/54/409446754.db2.gz PKOAEDMAPWKAQF-DCAQKATOSA-N 1 0 199.294 0.868 20 0 ACADRO CC1(C)C[NH+](C[C@]2(O)CCCOC2)C1 656699013 409446761 /nfs/dbraw/zinc/44/67/61/409446761.db2.gz GAXIANDGOGXGSR-LLVKDONJSA-N 1 0 199.294 0.870 20 0 ACADRO CC1(C)C[NH+](C[C@@]2(O)CCCOC2)C1 656699014 409447236 /nfs/dbraw/zinc/44/72/36/409447236.db2.gz GAXIANDGOGXGSR-NSHDSACASA-N 1 0 199.294 0.870 20 0 ACADRO COC[C@H](O)C[NH2+]CCc1ccoc1 656714699 409448459 /nfs/dbraw/zinc/44/84/59/409448459.db2.gz SCIHKRBNVASMFL-SNVBAGLBSA-N 1 0 199.250 0.419 20 0 ACADRO C[NH+](C)CCNC(=O)NCC(F)F 656711258 409448495 /nfs/dbraw/zinc/44/84/95/409448495.db2.gz IVJNBOCVEDTHBS-UHFFFAOYSA-N 1 0 195.213 0.112 20 0 ACADRO COC[C@@H](O)C[NH2+]CCc1ccoc1 656714698 409448561 /nfs/dbraw/zinc/44/85/61/409448561.db2.gz SCIHKRBNVASMFL-JTQLQIEISA-N 1 0 199.250 0.419 20 0 ACADRO CC(C)C[NH+]1CC(NC(=O)C2CC2)C1 656751775 409448714 /nfs/dbraw/zinc/44/87/14/409448714.db2.gz JCQIVAREWMRVNE-UHFFFAOYSA-N 1 0 196.294 0.853 20 0 ACADRO C[C@@H](O)C[NH2+]CCc1ccoc1 656714632 409448726 /nfs/dbraw/zinc/44/87/26/409448726.db2.gz QBJDRSIAZXKSCJ-MRVPVSSYSA-N 1 0 169.224 0.793 20 0 ACADRO NC(=O)CC[NH2+]CCc1ccoc1 656714466 409449020 /nfs/dbraw/zinc/44/90/20/409449020.db2.gz ONNSFQOYEQSANP-UHFFFAOYSA-N 1 0 182.223 0.287 20 0 ACADRO C[C@H](O)C[NH2+]CCc1ccoc1 656714633 409449255 /nfs/dbraw/zinc/44/92/55/409449255.db2.gz QBJDRSIAZXKSCJ-QMMMGPOBSA-N 1 0 169.224 0.793 20 0 ACADRO CCn1nccc1CN[C@H]1CC[NH2+]C1 656787943 409449693 /nfs/dbraw/zinc/44/96/93/409449693.db2.gz CNCAZZDFJVZOJU-VIFPVBQESA-N 1 0 194.282 0.355 20 0 ACADRO C[C@@H]1C[C@H]1C[NH+]1CC(CC(N)=O)C1 656785768 409449715 /nfs/dbraw/zinc/44/97/15/409449715.db2.gz PMILIQGMGVRTRC-APPZFPTMSA-N 1 0 182.267 0.450 20 0 ACADRO COCC1([NH2+]CCC[NH3+])CCCC1 656787211 409449814 /nfs/dbraw/zinc/44/98/14/409449814.db2.gz HAHYYCPONUWAHE-UHFFFAOYSA-N 1 0 186.299 0.884 20 0 ACADRO CN(Cc1cncn1C)CC(C)(C)[NH3+] 656785664 409449953 /nfs/dbraw/zinc/44/99/53/409449953.db2.gz PLHLFBCNUIHADC-UHFFFAOYSA-N 1 0 196.298 0.589 20 0 ACADRO C[C@@H]1C[C@@H]1C[NH+]1CC(CC(N)=O)C1 656785771 409449986 /nfs/dbraw/zinc/44/99/86/409449986.db2.gz PMILIQGMGVRTRC-VXNVDRBHSA-N 1 0 182.267 0.450 20 0 ACADRO Cc1c[nH]nc1CN(C)CC(C)(C)[NH3+] 656785092 409450106 /nfs/dbraw/zinc/45/01/06/409450106.db2.gz LCXFCARBZPMSFZ-UHFFFAOYSA-N 1 0 196.298 0.887 20 0 ACADRO Cc1n[nH]c(C)c1CN[C@H]1CC[NH2+]C1 656787959 409450355 /nfs/dbraw/zinc/45/03/55/409450355.db2.gz PPMMDJCOEMJMPS-VIFPVBQESA-N 1 0 194.282 0.478 20 0 ACADRO Cc1c[nH]nc1CN[C@H]1CC[NH2+]C1 656788192 409450553 /nfs/dbraw/zinc/45/05/53/409450553.db2.gz SNKSGYSOHPJVHF-QMMMGPOBSA-N 1 0 180.255 0.170 20 0 ACADRO CN(Cc1ccn(C)n1)CC(C)(C)[NH3+] 656783822 409450631 /nfs/dbraw/zinc/45/06/31/409450631.db2.gz VAROKVPTBSMKRS-UHFFFAOYSA-N 1 0 196.298 0.589 20 0 ACADRO C[C@H]1C[C@H]1C[NH+]1CC(CC(N)=O)C1 656785769 409450826 /nfs/dbraw/zinc/45/08/26/409450826.db2.gz PMILIQGMGVRTRC-CBAPKCEASA-N 1 0 182.267 0.450 20 0 ACADRO C[C@H]1C[C@@H]1C[NH+]1CC(CC(N)=O)C1 656785770 409450977 /nfs/dbraw/zinc/45/09/77/409450977.db2.gz PMILIQGMGVRTRC-IONNQARKSA-N 1 0 182.267 0.450 20 0 ACADRO Cc1cc(CN[C@H]2CC[NH2+]C2)nn1C 656788069 409451000 /nfs/dbraw/zinc/45/10/00/409451000.db2.gz PTGRPCMWEHLCBC-VIFPVBQESA-N 1 0 194.282 0.180 20 0 ACADRO CC(C)NC(=O)NCC[NH+](C)C 103785025 409451082 /nfs/dbraw/zinc/45/10/82/409451082.db2.gz DMXGETHQFAIBPG-UHFFFAOYSA-N 1 0 173.260 0.256 20 0 ACADRO CC(C)NC(=O)NCCC[NH+](C)C 103785167 409451131 /nfs/dbraw/zinc/45/11/31/409451131.db2.gz ITVJFHKRILQARB-UHFFFAOYSA-N 1 0 187.287 0.646 20 0 ACADRO COCC1(O)C[NH+](CC2(C)CC2)C1 656816118 409451669 /nfs/dbraw/zinc/45/16/69/409451669.db2.gz RVRBPJIQAVMZGR-UHFFFAOYSA-N 1 0 185.267 0.480 20 0 ACADRO COCC1(O)C[NH+](C[C@H]2C[C@H]2C)C1 656816093 409451736 /nfs/dbraw/zinc/45/17/36/409451736.db2.gz HVGMRFWBWGGXQM-RKDXNWHRSA-N 1 0 185.267 0.336 20 0 ACADRO C[C@H]1OCC[C@H]1N[C@H]1CC[NH2+]C1 656788223 409452018 /nfs/dbraw/zinc/45/20/18/409452018.db2.gz WQHOLDGBWMDKHR-HRDYMLBCSA-N 1 0 170.256 0.115 20 0 ACADRO COCC1(O)C[NH+](C[C@@H]2C[C@H]2C)C1 656816088 409452103 /nfs/dbraw/zinc/45/21/03/409452103.db2.gz HVGMRFWBWGGXQM-BDAKNGLRSA-N 1 0 185.267 0.336 20 0 ACADRO [NH3+]C1(CNCc2cc[nH]n2)CCCC1 656788765 409452344 /nfs/dbraw/zinc/45/23/44/409452344.db2.gz YQKXIEBKUBNVSD-UHFFFAOYSA-N 1 0 194.282 0.771 20 0 ACADRO C[C@H]1OCC[C@@H]1N[C@H]1CC[NH2+]C1 656788224 409452394 /nfs/dbraw/zinc/45/23/94/409452394.db2.gz WQHOLDGBWMDKHR-VGMNWLOBSA-N 1 0 170.256 0.115 20 0 ACADRO COCC1(O)C[NH+](C[C@@H]2C[C@@H]2C)C1 656816092 409452544 /nfs/dbraw/zinc/45/25/44/409452544.db2.gz HVGMRFWBWGGXQM-IUCAKERBSA-N 1 0 185.267 0.336 20 0 ACADRO COCC1(O)C[NH+](C[C@H]2C[C@@H]2C)C1 656816090 409453132 /nfs/dbraw/zinc/45/31/32/409453132.db2.gz HVGMRFWBWGGXQM-DTWKUNHWSA-N 1 0 185.267 0.336 20 0 ACADRO NNc1nc(Cl)cc[nH+]1 104556259 409453540 /nfs/dbraw/zinc/45/35/40/409453540.db2.gz MWHJBEUSGKERHS-UHFFFAOYSA-N 1 0 144.565 0.416 20 0 ACADRO CC(=O)N1C[C@H]2CC[N@@H+](C)[C@H]2C1 657004062 409453978 /nfs/dbraw/zinc/45/39/78/409453978.db2.gz WTJLZKBHMPYSBM-BDAKNGLRSA-N 1 0 168.240 0.169 20 0 ACADRO CCO[C@H]1C[C@@H]([NH2+][C@@H]2CCOC2)C1 656872978 409454200 /nfs/dbraw/zinc/45/42/00/409454200.db2.gz TZPHUZAEYQXWPS-BBBLOLIVSA-N 1 0 185.267 0.932 20 0 ACADRO CCO[C@H]1C[C@@H]([NH2+][C@H]2CCOC2)C1 656872988 409454439 /nfs/dbraw/zinc/45/44/39/409454439.db2.gz TZPHUZAEYQXWPS-LPEHRKFASA-N 1 0 185.267 0.932 20 0 ACADRO CC(=O)NC(C)(C)CC[NH3+] 104647696 409454472 /nfs/dbraw/zinc/45/44/72/409454472.db2.gz PYSHUUQVMDQELN-UHFFFAOYSA-N 1 0 144.218 0.250 20 0 ACADRO CCC(=O)N1C[C@@H]2CC[N@H+](C)[C@@H]2C1 657001839 409454504 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195.266 0.607 20 0 ACADRO CO[C@@H](C)C[NH2+]Cc1nc(C)c[nH]1 657447804 409475882 /nfs/dbraw/zinc/47/58/82/409475882.db2.gz SOQOADOXRJCAHT-QMMMGPOBSA-N 1 0 183.255 0.843 20 0 ACADRO Cc1c[nH]c(C[NH2+][C@@H](C)C[C@H](C)O)n1 657433180 409475885 /nfs/dbraw/zinc/47/58/85/409475885.db2.gz WCCDHXCBOVPMPF-CBAPKCEASA-N 1 0 197.282 0.967 20 0 ACADRO Cc1c[nH]c(C[NH2+]CCC[C@H](C)O)n1 657451882 409475901 /nfs/dbraw/zinc/47/59/01/409475901.db2.gz BZFDPNSRPNLPON-VIFPVBQESA-N 1 0 197.282 0.969 20 0 ACADRO Cc1c[nH]c(C[NH2+][C@@H](C)C[C@@H](C)O)n1 657433182 409475929 /nfs/dbraw/zinc/47/59/29/409475929.db2.gz WCCDHXCBOVPMPF-IONNQARKSA-N 1 0 197.282 0.967 20 0 ACADRO CCC[NH2+][C@@H]1COC[C@@H]1OC 657407862 409475949 /nfs/dbraw/zinc/47/59/49/409475949.db2.gz YMSHYQLDMCUKIA-SFYZADRCSA-N 1 0 159.229 0.400 20 0 ACADRO CO[C@H](C)C[NH2+]Cc1cnc(C)n1C 657445235 409475956 /nfs/dbraw/zinc/47/59/56/409475956.db2.gz CNNZITDSNROCIK-MRVPVSSYSA-N 1 0 197.282 0.853 20 0 ACADRO CC(C)C(=O)N(C)[C@@H](C[NH3+])C1CC1 126603242 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VVZVZNUKPNTOPM-LPEHRKFASA-N 1 0 196.294 0.982 20 0 ACADRO Cc1cn[nH]c1C[NH2+]CC=CCO 657594710 409484324 /nfs/dbraw/zinc/48/43/24/409484324.db2.gz SJPGHQXTZKJMLR-IHWYPQMZSA-N 1 0 181.239 0.356 20 0 ACADRO CC[C@@H](C)[C@H]([NH3+])C(=O)NCC(F)F 130947756 409484338 /nfs/dbraw/zinc/48/43/38/409484338.db2.gz MJVHPZJKCDUOJX-VDTYLAMSSA-N 1 0 194.225 0.741 20 0 ACADRO C[C@@H]([NH2+]Cc1ncc[nH]1)C1(CO)CC1 657603787 409484365 /nfs/dbraw/zinc/48/43/65/409484365.db2.gz QPIPGMSNFBOUEP-MRVPVSSYSA-N 1 0 195.266 0.660 20 0 ACADRO C[NH2+]Cc1cn(CCCCOC)nn1 131137591 409484395 /nfs/dbraw/zinc/48/43/95/409484395.db2.gz CNPINDFRCJIUTF-UHFFFAOYSA-N 1 0 198.270 0.424 20 0 ACADRO C[C@H]([NH2+]Cc1ncc[nH]1)C1(CO)CC1 657603788 409484398 /nfs/dbraw/zinc/48/43/98/409484398.db2.gz QPIPGMSNFBOUEP-QMMMGPOBSA-N 1 0 195.266 0.660 20 0 ACADRO C[C@@H]([NH2+]C/C=C\CO)C1CC1 657593940 409484406 /nfs/dbraw/zinc/48/44/06/409484406.db2.gz XKOIRBNTGOFZFV-YAJNLLPGSA-N 1 0 155.241 0.923 20 0 ACADRO C[C@@H](CN(C)C)[NH2+]CC1(C)COC1 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184.283 0.317 20 0 ACADRO COCCC[NH2+][C@@H](C)Cn1cncn1 657816487 409499087 /nfs/dbraw/zinc/49/90/87/409499087.db2.gz KKKPZQPESFFBJZ-VIFPVBQESA-N 1 0 198.270 0.293 20 0 ACADRO CC[C@H](CO)[NH2+][C@@H](C)Cn1cncn1 657814982 409499162 /nfs/dbraw/zinc/49/91/62/409499162.db2.gz BBRIWIBWUDEUNM-DTWKUNHWSA-N 1 0 198.270 0.027 20 0 ACADRO C[C@@H](Cn1cncn1)[NH2+]C1CC1 657820026 409499394 /nfs/dbraw/zinc/49/93/94/409499394.db2.gz ZWRGPPUTOYIRGO-ZETCQYMHSA-N 1 0 166.228 0.419 20 0 ACADRO CC[C@@H](CO)[NH2+][C@H](C)Cn1cncn1 657814979 409499419 /nfs/dbraw/zinc/49/94/19/409499419.db2.gz BBRIWIBWUDEUNM-BDAKNGLRSA-N 1 0 198.270 0.027 20 0 ACADRO C[C@@H]([NH3+])[C@H]1CN(CC2CC2)CCO1 134158283 409499608 /nfs/dbraw/zinc/49/96/08/409499608.db2.gz DXJUOHGOCHGJET-PSASIEDQSA-N 1 0 184.283 0.444 20 0 ACADRO CC(C)C(=O)N[C@](C)(C[NH3+])C1CC1 134096659 409499777 /nfs/dbraw/zinc/49/97/77/409499777.db2.gz QXBBLMTWQSGKQJ-SNVBAGLBSA-N 1 0 184.283 0.886 20 0 ACADRO CCCC(=O)N1CCC[C@@H]1C[NH2+]C 134097722 409499784 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0.293 20 0 ACADRO C[C@H]([NH3+])[C@@H]1CN(CC2CC2)CCO1 134157712 409500198 /nfs/dbraw/zinc/50/01/98/409500198.db2.gz DXJUOHGOCHGJET-WPRPVWTQSA-N 1 0 184.283 0.444 20 0 ACADRO CCOC1CCC([NH2+]CCO)CC1 657826021 409500673 /nfs/dbraw/zinc/50/06/73/409500673.db2.gz PYVRWIYEUCUMEM-UHFFFAOYSA-N 1 0 187.283 0.916 20 0 ACADRO C[C@H](O)CC[NH2+][C@H](C)Cn1cncn1 657883764 409500738 /nfs/dbraw/zinc/50/07/38/409500738.db2.gz VOHVNPJQKMYXJM-BDAKNGLRSA-N 1 0 198.270 0.027 20 0 ACADRO C[C@H](CO)C[NH2+][C@H]1COC2(CCC2)C1 657842786 409500858 /nfs/dbraw/zinc/50/08/58/409500858.db2.gz ADHFKSDRUSOYTE-VHSXEESVSA-N 1 0 199.294 0.916 20 0 ACADRO CCOCC[NH2+][C@@H](C)Cn1cncn1 657839965 409500884 /nfs/dbraw/zinc/50/08/84/409500884.db2.gz JRDLMRAYWXQKEU-VIFPVBQESA-N 1 0 198.270 0.293 20 0 ACADRO COC1([C@H](C)[NH2+][C@H](C)CO)CCC1 657843643 409500919 /nfs/dbraw/zinc/50/09/19/409500919.db2.gz FQUYIPSEQXVLOK-BDAKNGLRSA-N 1 0 187.283 0.914 20 0 ACADRO C[C@@H](CO)C[NH2+][C@@H]1COC2(CCC2)C1 657842787 409501058 /nfs/dbraw/zinc/50/10/58/409501058.db2.gz ADHFKSDRUSOYTE-ZJUUUORDSA-N 1 0 199.294 0.916 20 0 ACADRO C[C@H](O)CC[NH2+][C@@H](C)Cn1cncn1 657883766 409501141 /nfs/dbraw/zinc/50/11/41/409501141.db2.gz VOHVNPJQKMYXJM-IUCAKERBSA-N 1 0 198.270 0.027 20 0 ACADRO C[C@H](CO)C[NH2+][C@@H]1COC2(CCC2)C1 657842785 409501201 /nfs/dbraw/zinc/50/12/01/409501201.db2.gz ADHFKSDRUSOYTE-UWVGGRQHSA-N 1 0 199.294 0.916 20 0 ACADRO C[C@H](CO)[NH2+][C@H]1CCCn2nccc21 657846923 409501331 /nfs/dbraw/zinc/50/13/31/409501331.db2.gz XMDJWKXAFOMLEG-BDAKNGLRSA-N 1 0 195.266 0.688 20 0 ACADRO CCOCC[NH2+][C@H](C)Cn1cncn1 657839964 409501352 /nfs/dbraw/zinc/50/13/52/409501352.db2.gz JRDLMRAYWXQKEU-SECBINFHSA-N 1 0 198.270 0.293 20 0 ACADRO C[C@@H](CO)C[NH2+][C@H]1COC2(CCC2)C1 657842784 409501402 /nfs/dbraw/zinc/50/14/02/409501402.db2.gz ADHFKSDRUSOYTE-NXEZZACHSA-N 1 0 199.294 0.916 20 0 ACADRO C[C@H](CO)[NH2+][C@@H]1CCCn2nccc21 657846924 409501418 /nfs/dbraw/zinc/50/14/18/409501418.db2.gz XMDJWKXAFOMLEG-RKDXNWHRSA-N 1 0 195.266 0.688 20 0 ACADRO COC1([C@@H](C)[NH2+][C@H](C)CO)CCC1 657843644 409501431 /nfs/dbraw/zinc/50/14/31/409501431.db2.gz FQUYIPSEQXVLOK-RKDXNWHRSA-N 1 0 187.283 0.914 20 0 ACADRO C[C@H](Cn1cncn1)[NH2+]CCCF 657926167 409501983 /nfs/dbraw/zinc/50/19/83/409501983.db2.gz QYWJNGTWNYVCRC-MRVPVSSYSA-N 1 0 186.234 0.616 20 0 ACADRO C[C@@H](Cn1cncn1)[NH2+]C1CC=CC1 657905815 409502036 /nfs/dbraw/zinc/50/20/36/409502036.db2.gz NJDLXPZEHCBIEY-VIFPVBQESA-N 1 0 192.266 0.975 20 0 ACADRO C[C@H](Cn1cncn1)[NH2+]C1CC=CC1 657905814 409502263 /nfs/dbraw/zinc/50/22/63/409502263.db2.gz NJDLXPZEHCBIEY-SECBINFHSA-N 1 0 192.266 0.975 20 0 ACADRO COC1([C@@H](C)[NH2+][C@@H](C)CO)CCC1 657890894 409502377 /nfs/dbraw/zinc/50/23/77/409502377.db2.gz FQUYIPSEQXVLOK-DTWKUNHWSA-N 1 0 187.283 0.914 20 0 ACADRO C[C@@H](Cn1cncn1)[NH2+]CCCF 657926169 409502583 /nfs/dbraw/zinc/50/25/83/409502583.db2.gz QYWJNGTWNYVCRC-QMMMGPOBSA-N 1 0 186.234 0.616 20 0 ACADRO c1cc(CNCC[NH+]2CCCC2)no1 161649344 409502765 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306741742 409588044 /nfs/dbraw/zinc/58/80/44/409588044.db2.gz VBMCZGZMIHAUHW-SECBINFHSA-N 1 0 194.278 0.655 20 0 ACADRO CCNC(=O)N1CC[NH2+][C@@H](C(C)C)C1 660185567 409588087 /nfs/dbraw/zinc/58/80/87/409588087.db2.gz SCCWNPKCPURHPA-SECBINFHSA-N 1 0 199.298 0.646 20 0 ACADRO CC1(CNC(=O)[C@@H]2[C@H]3C[NH2+]C[C@H]32)CC1 306750762 409588217 /nfs/dbraw/zinc/58/82/17/409588217.db2.gz JGLRTFZVLPCPRV-BRPSZJMVSA-N 1 0 194.278 0.368 20 0 ACADRO C[N@@H+]1CC[C@H](C(=O)NC2CCC2)C1 306753411 409588250 /nfs/dbraw/zinc/58/82/50/409588250.db2.gz JIXASAJUHWIBKD-QMMMGPOBSA-N 1 0 182.267 0.607 20 0 ACADRO O=C1C[C@H](C[N@H+]2CC=CCC2)CN1 660220401 409588525 /nfs/dbraw/zinc/58/85/25/409588525.db2.gz LCFFCYLAWMFYSA-VIFPVBQESA-N 1 0 180.251 0.384 20 0 ACADRO C1=CC[N@H+](CCc2c[nH]nn2)CC1 660222268 409589091 /nfs/dbraw/zinc/58/90/91/409589091.db2.gz VRFDFUNSZWBTCE-UHFFFAOYSA-N 1 0 178.239 0.609 20 0 ACADRO C[C@@H](O)C[NH2+][C@@H]1C[C@@H](C)n2ccnc21 306794545 409589703 /nfs/dbraw/zinc/58/97/03/409589703.db2.gz GBIDRRLJIAIWLI-IWSPIJDZSA-N 1 0 195.266 0.859 20 0 ACADRO C[C@@H]1C[C@H](O)C[N@H+](C[C@H]2CCCO2)C1 306780247 409589924 /nfs/dbraw/zinc/58/99/24/409589924.db2.gz DNKUXLIIARUUHI-OUAUKWLOSA-N 1 0 199.294 0.868 20 0 ACADRO O=C1C[C@@H](C[N@H+]2CC=CCC2)CN1 660220400 409590004 /nfs/dbraw/zinc/59/00/04/409590004.db2.gz LCFFCYLAWMFYSA-SECBINFHSA-N 1 0 180.251 0.384 20 0 ACADRO C[C@@H]1C[C@H](O)C[N@H+](C[C@@H]2CCCO2)C1 306780254 409590088 /nfs/dbraw/zinc/59/00/88/409590088.db2.gz DNKUXLIIARUUHI-VWYCJHECSA-N 1 0 199.294 0.868 20 0 ACADRO Cc1ncc(NC(=O)C2([NH3+])CC2)cn1 306783083 409590395 /nfs/dbraw/zinc/59/03/95/409590395.db2.gz GAHQWWDWAXKRKH-UHFFFAOYSA-N 1 0 192.222 0.215 20 0 ACADRO C[C@@H]1CC[C@@H](CN[C@H]2CCC[NH2+]C2)O1 306771781 409590440 /nfs/dbraw/zinc/59/04/40/409590440.db2.gz GWTULSQXIZVRET-VWYCJHECSA-N 1 0 198.310 0.896 20 0 ACADRO C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1 306780633 409590665 /nfs/dbraw/zinc/59/06/65/409590665.db2.gz JDGAVYXKLKJJDR-KYXWUPHJSA-N 1 0 194.278 0.748 20 0 ACADRO CC1(C(=O)NCC2CC[NH2+]CC2)CC1 306798362 409590785 /nfs/dbraw/zinc/59/07/85/409590785.db2.gz CBKBAHNJHPCGNS-UHFFFAOYSA-N 1 0 196.294 0.902 20 0 ACADRO C[C@@H]1CC[C@H](CN[C@H]2CCC[NH2+]C2)O1 306771780 409590810 /nfs/dbraw/zinc/59/08/10/409590810.db2.gz GWTULSQXIZVRET-OUAUKWLOSA-N 1 0 198.310 0.896 20 0 ACADRO C[C@H]1CCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1 306780632 409590843 /nfs/dbraw/zinc/59/08/43/409590843.db2.gz JDGAVYXKLKJJDR-JLIMGVALSA-N 1 0 194.278 0.748 20 0 ACADRO C[C@@H](O)C[NH2+][C@H]1C[C@@H](C)n2ccnc21 306794544 409590883 /nfs/dbraw/zinc/59/08/83/409590883.db2.gz GBIDRRLJIAIWLI-HLTSFMKQSA-N 1 0 195.266 0.859 20 0 ACADRO C[C@H]1C[C@@H]([NH2+]C[C@@H](C)O)c2nccn21 306794543 409591045 /nfs/dbraw/zinc/59/10/45/409591045.db2.gz GBIDRRLJIAIWLI-DJLDLDEBSA-N 1 0 195.266 0.859 20 0 ACADRO C[C@@H]1CC[C@@H](CN[C@@H]2CCC[NH2+]C2)O1 306771779 409591201 /nfs/dbraw/zinc/59/12/01/409591201.db2.gz GWTULSQXIZVRET-MXWKQRLJSA-N 1 0 198.310 0.896 20 0 ACADRO C[C@@H]1CC[C@H](CN[C@@H]2CCC[NH2+]C2)O1 306771778 409591297 /nfs/dbraw/zinc/59/12/97/409591297.db2.gz GWTULSQXIZVRET-GMTAPVOTSA-N 1 0 198.310 0.896 20 0 ACADRO Cc1occc1C(=O)NCC1C[NH2+]C1 306795697 409591568 /nfs/dbraw/zinc/59/15/68/409591568.db2.gz ITLWGWVTPWTDIQ-UHFFFAOYSA-N 1 0 194.234 0.537 20 0 ACADRO Cc1c[nH]c(NC(=O)C[NH2+]C2CC2)n1 306798091 409591680 /nfs/dbraw/zinc/59/16/80/409591680.db2.gz LMRPPFQPRDOYNS-UHFFFAOYSA-N 1 0 194.238 0.409 20 0 ACADRO C[C@H]1C[C@H]([NH2+]C[C@@H](C)O)c2nccn21 306794546 409591715 /nfs/dbraw/zinc/59/17/15/409591715.db2.gz GBIDRRLJIAIWLI-YIZRAAEISA-N 1 0 195.266 0.859 20 0 ACADRO CC(C)=CCC[NH2+]C1(C(N)=O)CC1 660226305 409591945 /nfs/dbraw/zinc/59/19/45/409591945.db2.gz WAYJBHUCHDDKFY-UHFFFAOYSA-N 1 0 182.267 0.950 20 0 ACADRO O=C1C[C@H](C[NH2+]C2(C3CC3)CC2)CN1 660253868 409592603 /nfs/dbraw/zinc/59/26/03/409592603.db2.gz NHTXMFGUTDBQPJ-QMMMGPOBSA-N 1 0 194.278 0.655 20 0 ACADRO O=C1C[C@@H](C[NH2+]C2(C3CC3)CC2)CN1 660253867 409592623 /nfs/dbraw/zinc/59/26/23/409592623.db2.gz NHTXMFGUTDBQPJ-MRVPVSSYSA-N 1 0 194.278 0.655 20 0 ACADRO c1n[nH]nc1CC[NH2+]C1(C2CC2)CC1 660254790 409592688 /nfs/dbraw/zinc/59/26/88/409592688.db2.gz VJCLHFRSUJPEHG-UHFFFAOYSA-N 1 0 192.266 0.879 20 0 ACADRO NC(=O)C1([NH2+]CCC2CCC2)CC1 660223055 409593017 /nfs/dbraw/zinc/59/30/17/409593017.db2.gz BRISTQDQXGYHFX-UHFFFAOYSA-N 1 0 182.267 0.784 20 0 ACADRO NC(=O)C1([NH2+]CC2CC=CC2)CC1 660224508 409593192 /nfs/dbraw/zinc/59/31/92/409593192.db2.gz KHDVSGUHTUYPSH-UHFFFAOYSA-N 1 0 180.251 0.560 20 0 ACADRO C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CC[C@H](C[NH3+])C1 306834670 409593255 /nfs/dbraw/zinc/59/32/55/409593255.db2.gz RQPPJPNWQIYUSM-RGOKHQFPSA-N 1 0 196.294 0.886 20 0 ACADRO CC1(C(=O)N2CC[C@H](C[NH3+])C2)CCC1 306817881 409593277 /nfs/dbraw/zinc/59/32/77/409593277.db2.gz BSVFXLMJKRKKCW-SECBINFHSA-N 1 0 196.294 0.984 20 0 ACADRO Cc1nc(C)n(CC[C@H]2CC[NH2+]C2)n1 306840445 409593481 /nfs/dbraw/zinc/59/34/81/409593481.db2.gz BGSYWZGNERZBER-SNVBAGLBSA-N 1 0 194.282 0.895 20 0 ACADRO C[C@H]1OCCN(C(=O)C2([NH3+])CC2)[C@@H]1C 306818796 409593686 /nfs/dbraw/zinc/59/36/86/409593686.db2.gz CGUZQYGAGCIPEP-HTQZYQBOSA-N 1 0 198.266 0.114 20 0 ACADRO C[C@@H]1C[C@@H]1C(=O)N[C@H]1CC[C@@H](C[NH3+])C1 306834667 409593729 /nfs/dbraw/zinc/59/37/29/409593729.db2.gz RQPPJPNWQIYUSM-IMSYWVGJSA-N 1 0 196.294 0.886 20 0 ACADRO C[C@@H]1OCCN(C(=O)C2([NH3+])CC2)[C@@H]1C 306818800 409593958 /nfs/dbraw/zinc/59/39/58/409593958.db2.gz CGUZQYGAGCIPEP-SFYZADRCSA-N 1 0 198.266 0.114 20 0 ACADRO Cc1nc(C)n(CC[C@@H]2CC[NH2+]C2)n1 306840444 409594209 /nfs/dbraw/zinc/59/42/09/409594209.db2.gz BGSYWZGNERZBER-JTQLQIEISA-N 1 0 194.282 0.895 20 0 ACADRO Cc1cc(C(=O)N[C@H](C)C[NH3+])c(C)[nH]1 306808776 409594221 /nfs/dbraw/zinc/59/42/21/409594221.db2.gz QAOOLCCGSFYOPJ-SSDOTTSWSA-N 1 0 195.266 0.709 20 0 ACADRO Cc1cc(NC(=O)C2(C)C[NH2+]C2)n[nH]1 306833805 409594638 /nfs/dbraw/zinc/59/46/38/409594638.db2.gz OOSTZHWVFWBNTK-UHFFFAOYSA-N 1 0 194.238 0.266 20 0 ACADRO C[C@H]1[C@@H](C)OCCN1C(=O)C1([NH3+])CC1 306818798 409594674 /nfs/dbraw/zinc/59/46/74/409594674.db2.gz CGUZQYGAGCIPEP-JGVFFNPUSA-N 1 0 198.266 0.114 20 0 ACADRO C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CC[C@@H](C[NH3+])C1 306834669 409594823 /nfs/dbraw/zinc/59/48/23/409594823.db2.gz RQPPJPNWQIYUSM-KYXWUPHJSA-N 1 0 196.294 0.886 20 0 ACADRO CC1(C(=O)N2CC[C@@H](C[NH3+])C2)CCC1 306817882 409595088 /nfs/dbraw/zinc/59/50/88/409595088.db2.gz BSVFXLMJKRKKCW-VIFPVBQESA-N 1 0 196.294 0.984 20 0 ACADRO C[C@@H]1C[C@@H]1C(=O)N[C@H]1CC[C@H](C[NH3+])C1 306834668 409595691 /nfs/dbraw/zinc/59/56/91/409595691.db2.gz RQPPJPNWQIYUSM-KATARQTJSA-N 1 0 196.294 0.886 20 0 ACADRO C[C@H](O)CC[N@@H+]1C[C@@H](C)C[C@@H](O)C1 306802435 409595917 /nfs/dbraw/zinc/59/59/17/409595917.db2.gz TVLRNLOJYYFHNT-LPEHRKFASA-N 1 0 187.283 0.460 20 0 ACADRO CC[N@@H+](CC(N)=O)CC1CC=CC1 660393231 409596321 /nfs/dbraw/zinc/59/63/21/409596321.db2.gz MZNDQKFOWHNKDF-UHFFFAOYSA-N 1 0 182.267 0.760 20 0 ACADRO 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Cc1cc(C(=O)NC[C@H](C)[NH3+])c(C)[nH]1 307342397 409636240 /nfs/dbraw/zinc/63/62/40/409636240.db2.gz HPUZEWHPJDAHNF-LURJTMIESA-N 1 0 195.266 0.709 20 0 ACADRO [NH3+][C@H](C(=O)N[C@@H]1CCOC1)C1CCC1 307333293 409636328 /nfs/dbraw/zinc/63/63/28/409636328.db2.gz QENFAXDKUZGBMF-BDAKNGLRSA-N 1 0 198.266 0.019 20 0 ACADRO C[C@@H]1CCCN1C(=O)[C@@H]1[NH2+]CC1(C)C 307325061 409636403 /nfs/dbraw/zinc/63/64/03/409636403.db2.gz SMGPQZMPAFHEKN-BDAKNGLRSA-N 1 0 196.294 0.995 20 0 ACADRO CC(C)N(C)C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1 307361091 409637753 /nfs/dbraw/zinc/63/77/53/409637753.db2.gz HAVMHFUURDJSNO-HLTSFMKQSA-N 1 0 182.267 0.604 20 0 ACADRO CC[C@@H]1C[C@@H](C)CN1C(=O)[C@H](C)[NH3+] 307349026 409638338 /nfs/dbraw/zinc/63/83/38/409638338.db2.gz RUJWVSROYBBBPF-HRDYMLBCSA-N 1 0 184.283 0.981 20 0 ACADRO CC[C@@H]1C[C@H](C)CN1C(=O)[C@H](C)[NH3+] 307349028 409638387 /nfs/dbraw/zinc/63/83/87/409638387.db2.gz RUJWVSROYBBBPF-XHNCKOQMSA-N 1 0 184.283 0.981 20 0 ACADRO Cc1nc(CN(C)C2CC([NH3+])C2)no1 307358921 409638457 /nfs/dbraw/zinc/63/84/57/409638457.db2.gz ZTMWSEFVLKVWFI-UHFFFAOYSA-N 1 0 196.254 0.300 20 0 ACADRO CN(C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1)C1CC1 307356244 409638657 /nfs/dbraw/zinc/63/86/57/409638657.db2.gz VEEAIJNZXWJNQB-VDAHYXPESA-N 1 0 180.251 0.358 20 0 ACADRO CCc1ncc(NC(=O)C[NH2+]C)cn1 307365328 409638814 /nfs/dbraw/zinc/63/88/14/409638814.db2.gz JKNLETFKOPRZGN-UHFFFAOYSA-N 1 0 194.238 0.197 20 0 ACADRO C[NH2+]CC(=O)Nc1cc(OC)ccn1 307378921 409640185 /nfs/dbraw/zinc/64/01/85/409640185.db2.gz DCCKWZKHEAKIID-UHFFFAOYSA-N 1 0 195.222 0.248 20 0 ACADRO [NH3+]CC(=O)N[C@@H]1CCC[C@H]2OCC[C@@H]12 307394244 409640276 /nfs/dbraw/zinc/64/02/76/409640276.db2.gz CQDCCSPDIXTLAP-DJLDLDEBSA-N 1 0 198.266 0.019 20 0 ACADRO C[C@H](CO)[C@H]1CCCC[N@@H+]1CCO 661438184 409640590 /nfs/dbraw/zinc/64/05/90/409640590.db2.gz SYKIOGMMXNOSFR-NXEZZACHSA-N 1 0 187.283 0.462 20 0 ACADRO CC[C@@H](N)c1nc([C@H]2CCC[NH2+]2)no1 307396664 409640791 /nfs/dbraw/zinc/64/07/91/409640791.db2.gz 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C[C@H]1C[C@H]1C(=O)N1CCC[C@@H]([NH3+])[C@H]1C 307398824 409642243 /nfs/dbraw/zinc/64/22/43/409642243.db2.gz UTDBADAGOCPNTM-SGIHWFKDSA-N 1 0 196.294 0.981 20 0 ACADRO O=C(NCC1C[NH2+]C1)[C@@H]1[C@H]2CCC[C@H]21 307397392 409642288 /nfs/dbraw/zinc/64/22/88/409642288.db2.gz VNJFMGTTZZWEFL-MYJAWHEDSA-N 1 0 194.278 0.368 20 0 ACADRO C[C@@H](CO)[C@H]1CCCC[N@@H+]1CCO 661438186 409642335 /nfs/dbraw/zinc/64/23/35/409642335.db2.gz SYKIOGMMXNOSFR-VHSXEESVSA-N 1 0 187.283 0.462 20 0 ACADRO C[C@H](CO)[C@@H]1CCCC[N@@H+]1CCO 661438187 409642369 /nfs/dbraw/zinc/64/23/69/409642369.db2.gz SYKIOGMMXNOSFR-ZJUUUORDSA-N 1 0 187.283 0.462 20 0 ACADRO [NH3+]CC(=O)N[C@@H]1CCC[C@@H]2OCC[C@H]21 307394247 409642559 /nfs/dbraw/zinc/64/25/59/409642559.db2.gz CQDCCSPDIXTLAP-YIZRAAEISA-N 1 0 198.266 0.019 20 0 ACADRO C[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H]([NH3+])[C@H]1C 307398822 409642596 /nfs/dbraw/zinc/64/25/96/409642596.db2.gz UTDBADAGOCPNTM-DOLQZWNJSA-N 1 0 196.294 0.981 20 0 ACADRO 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409644362 /nfs/dbraw/zinc/64/43/62/409644362.db2.gz LOLFRRIIABYXBD-DTWKUNHWSA-N 1 0 187.283 0.460 20 0 ACADRO C[C@@H]([NH3+])[C@@H]1CCN(C(=O)C2(C)CC2)C1 307438668 409644392 /nfs/dbraw/zinc/64/43/92/409644392.db2.gz WBQWJQMFMXWBLV-RKDXNWHRSA-N 1 0 196.294 0.982 20 0 ACADRO C[C@H]([NH3+])[C@@H]1CCN(C(=O)C2(C)CC2)C1 307438666 409644515 /nfs/dbraw/zinc/64/45/15/409644515.db2.gz WBQWJQMFMXWBLV-DTWKUNHWSA-N 1 0 196.294 0.982 20 0 ACADRO CC1([NH3+])CCN(Cc2ccno2)CC1 307447091 409644616 /nfs/dbraw/zinc/64/46/16/409644616.db2.gz PRVDUAXOHFYPDD-UHFFFAOYSA-N 1 0 195.266 0.988 20 0 ACADRO C[C@@H]1C[C@H]1C[N@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1 307445654 409644761 /nfs/dbraw/zinc/64/47/61/409644761.db2.gz CPXLIXGRRPNGEF-XXFSISAASA-N 1 0 181.279 0.813 20 0 ACADRO C[C@@H]1C[C@@H]1C[N@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1 307445651 409644861 /nfs/dbraw/zinc/64/48/61/409644861.db2.gz CPXLIXGRRPNGEF-APLZJWDSSA-N 1 0 181.279 0.813 20 0 ACADRO C[C@@H]([NH3+])[C@H]1CCN(C(=O)C2(C)CC2)C1 307438665 409645000 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YMUKBRNPSMSICE-HTRCEHHLSA-N 1 0 196.254 0.472 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)c1ccccc1N 307524559 409651732 /nfs/dbraw/zinc/65/17/32/409651732.db2.gz QPGUJYSOTJRDPH-SSDOTTSWSA-N 1 0 193.250 0.346 20 0 ACADRO CC(C)([NH3+])C(=O)Nc1c[nH]ccc1=O 307498887 409651763 /nfs/dbraw/zinc/65/17/63/409651763.db2.gz LESSXCIFFJFDBT-UHFFFAOYSA-N 1 0 195.222 0.463 20 0 ACADRO C[N@H+](CCCF)C[C@H]1COCCO1 661604114 409651767 /nfs/dbraw/zinc/65/17/67/409651767.db2.gz JUOVAPJVYKGZNK-VIFPVBQESA-N 1 0 191.246 0.693 20 0 ACADRO C[C@H](C(N)=O)[N@H+](C)CC1=CCCOC1 661656184 409651783 /nfs/dbraw/zinc/65/17/83/409651783.db2.gz WBSUXGONTMBKOH-MRVPVSSYSA-N 1 0 198.266 0.139 20 0 ACADRO C[C@H](O)CC[N@@H+]1C[C@H](O)C[C@H]1C 307519265 409651789 /nfs/dbraw/zinc/65/17/89/409651789.db2.gz MVSKHXRLXQGFQC-HRDYMLBCSA-N 1 0 173.256 0.212 20 0 ACADRO C[C@H](O)CC[N@@H+]1C[C@@H](O)C[C@@H]1C 307519264 409651890 /nfs/dbraw/zinc/65/18/90/409651890.db2.gz MVSKHXRLXQGFQC-CIUDSAMLSA-N 1 0 173.256 0.212 20 0 ACADRO CCc1cc(NC(=O)CC[NH3+])n(C)n1 307528031 409651933 /nfs/dbraw/zinc/65/19/33/409651933.db2.gz SLOIPGFZUNHCBN-UHFFFAOYSA-N 1 0 196.254 0.270 20 0 ACADRO C[C@@H]([NH3+])C(=O)NC1(C2CC2)CC1 307513076 409651967 /nfs/dbraw/zinc/65/19/67/409651967.db2.gz QCYCHMOQQBUEOW-ZCFIWIBFSA-N 1 0 168.240 0.392 20 0 ACADRO CO[C@@H]1C[N@@H+]([C@H]2C=CCCC2)C[C@H]1O 307490123 409652133 /nfs/dbraw/zinc/65/21/33/409652133.db2.gz ACMQAUSCIGLRSM-HBNTYKKESA-N 1 0 197.278 0.787 20 0 ACADRO CC[C@H](N)c1nc(C2([NH3+])CCC2)no1 307526104 409652213 /nfs/dbraw/zinc/65/22/13/409652213.db2.gz CJXJZAADDPESFD-LURJTMIESA-N 1 0 196.254 0.817 20 0 ACADRO CC1(C)C[NH2+][C@H]1C(=O)NCC1CCC1 307510289 409652422 /nfs/dbraw/zinc/65/24/22/409652422.db2.gz BNFAJSXTNYXPOI-VIFPVBQESA-N 1 0 196.294 0.901 20 0 ACADRO Cc1cc(NC(=O)[C@H]2CC[NH2+]2)nn1C 307505579 409652439 /nfs/dbraw/zinc/65/24/39/409652439.db2.gz LBGSIORQNGSKFX-SSDOTTSWSA-N 1 0 194.238 0.029 20 0 ACADRO CC(C)(N)c1nc(C2([NH3+])CCC2)no1 307504456 409652690 /nfs/dbraw/zinc/65/26/90/409652690.db2.gz KKLXSSYASYDCHQ-UHFFFAOYSA-N 1 0 196.254 0.601 20 0 ACADRO Nc1cccc(CN[C@H]2CC[NH2+]C2)c1 307523947 409652673 /nfs/dbraw/zinc/65/26/73/409652673.db2.gz ZXRCLJXWHDLPOA-NSHDSACASA-N 1 0 191.278 0.720 20 0 ACADRO Nc1cccc(CN[C@@H]2CC[NH2+]C2)c1 307523946 409652800 /nfs/dbraw/zinc/65/28/00/409652800.db2.gz ZXRCLJXWHDLPOA-LLVKDONJSA-N 1 0 191.278 0.720 20 0 ACADRO C[C@H](C[NH3+])C(=O)Nc1c[nH]ccc1=O 307548380 409654110 /nfs/dbraw/zinc/65/41/10/409654110.db2.gz MGWGGTFFXCVLIC-ZCFIWIBFSA-N 1 0 195.222 0.321 20 0 ACADRO Cc1ccc2c(c1)N(C(=O)C[NH3+])CC2 307535635 409654464 /nfs/dbraw/zinc/65/44/64/409654464.db2.gz NLSBVHJEYJOAOW-UHFFFAOYSA-N 1 0 190.246 0.843 20 0 ACADRO C[C@@H](C[NH3+])C(=O)Nc1c[nH]ccc1=O 307548372 409654539 /nfs/dbraw/zinc/65/45/39/409654539.db2.gz MGWGGTFFXCVLIC-LURJTMIESA-N 1 0 195.222 0.321 20 0 ACADRO CO[C@@H]1C[N@H+](CC2=CCCC2)C[C@H]1O 307546853 409654595 /nfs/dbraw/zinc/65/45/95/409654595.db2.gz SDWFKWXOXFKPCG-GHMZBOCLSA-N 1 0 197.278 0.788 20 0 ACADRO C[C@H](O)CN(C)CC(C)(C)[NH3+] 307611467 409657519 /nfs/dbraw/zinc/65/75/19/409657519.db2.gz JPWGPUCGVXZTGO-ZETCQYMHSA-N 1 0 160.261 0.036 20 0 ACADRO O=c1cccnn1CC[C@@H]1CC[NH2+]C1 307575254 409655702 /nfs/dbraw/zinc/65/57/02/409655702.db2.gz JPEGLJAAHICUDS-VIFPVBQESA-N 1 0 193.250 0.243 20 0 ACADRO O=c1cccnn1CC[C@H]1CC[NH2+]C1 307575253 409656011 /nfs/dbraw/zinc/65/60/11/409656011.db2.gz JPEGLJAAHICUDS-SECBINFHSA-N 1 0 193.250 0.243 20 0 ACADRO C[NH2+]CCC(=O)Nc1ccc[nH]c1=O 307607079 409656939 /nfs/dbraw/zinc/65/69/39/409656939.db2.gz ASSKERICCYWKOP-UHFFFAOYSA-N 1 0 195.222 0.335 20 0 ACADRO CC(C)([NH3+])C(=O)Nc1ccc[nH]c1=O 307608586 409657903 /nfs/dbraw/zinc/65/79/03/409657903.db2.gz CXBNHTBFHXHUML-UHFFFAOYSA-N 1 0 195.222 0.463 20 0 ACADRO C[C@@H](CF)[NH2+]CC1(C)COC1 307624522 409658005 /nfs/dbraw/zinc/65/80/05/409658005.db2.gz FVRLMUIAJHNQJO-ZETCQYMHSA-N 1 0 161.220 0.971 20 0 ACADRO CNC(=O)C[N@@H+]1CCCC(C)(C)C1 307611700 409658058 /nfs/dbraw/zinc/65/80/58/409658058.db2.gz JFMXZYCASMCTIC-UHFFFAOYSA-N 1 0 184.283 0.854 20 0 ACADRO CNCC[NH2+][C@@H]1CCC1(C)C 307619180 409658146 /nfs/dbraw/zinc/65/81/46/409658146.db2.gz WPEDXWADKREUCV-MRVPVSSYSA-N 1 0 156.273 0.984 20 0 ACADRO C[C@@H]1C[C@@H](O)C[N@@H+]([C@@H]2CCCOC2)C1 307610911 409658326 /nfs/dbraw/zinc/65/83/26/409658326.db2.gz IBBITERLFSEXMX-GMTAPVOTSA-N 1 0 199.294 0.868 20 0 ACADRO CC[NH2+][C@H](C)CNC(C)=O 307607343 409658374 /nfs/dbraw/zinc/65/83/74/409658374.db2.gz FAEZBSQOOIIMPE-ZCFIWIBFSA-N 1 0 144.218 0.121 20 0 ACADRO CC1(C)[C@H]2CN(C(=O)[C@H]3CC[NH2+]3)C[C@H]21 307601387 409658466 /nfs/dbraw/zinc/65/84/66/409658466.db2.gz UTMCINOQCVPFIZ-HRDYMLBCSA-N 1 0 194.278 0.463 20 0 ACADRO O[C@@]12CC[N@H+]([C@@H]3CCCOC3)C[C@@H]1C2 661722839 409658620 /nfs/dbraw/zinc/65/86/20/409658620.db2.gz MIPCVDNVQNDDRR-HBNTYKKESA-N 1 0 197.278 0.622 20 0 ACADRO CC1(C[NH+]2CCOCC2)COC1 307611611 409658655 /nfs/dbraw/zinc/65/86/55/409658655.db2.gz GXZJYRXYNIHCJX-UHFFFAOYSA-N 1 0 171.240 0.355 20 0 ACADRO C[C@@H](CF)NC(=O)C[NH+](C)C 307622179 409658957 /nfs/dbraw/zinc/65/89/57/409658957.db2.gz KVEBZZWMCRZIOX-LURJTMIESA-N 1 0 162.208 0.022 20 0 ACADRO C[C@@H](CF)[NH2+]Cc1cn[nH]c1 307621082 409659072 /nfs/dbraw/zinc/65/90/72/409659072.db2.gz JLNDQMLZOTZLCO-LURJTMIESA-N 1 0 157.192 0.857 20 0 ACADRO O[C@@]12CC[N@H+]([C@H]3CCCOC3)C[C@@H]1C2 661722838 409659262 /nfs/dbraw/zinc/65/92/62/409659262.db2.gz MIPCVDNVQNDDRR-GARJFASQSA-N 1 0 197.278 0.622 20 0 ACADRO CNCC[NH2+][C@H]1CCC1(C)C 307619181 409659265 /nfs/dbraw/zinc/65/92/65/409659265.db2.gz WPEDXWADKREUCV-QMMMGPOBSA-N 1 0 156.273 0.984 20 0 ACADRO C[C@@H](O)CN(C)CC(C)(C)[NH3+] 307611466 409659343 /nfs/dbraw/zinc/65/93/43/409659343.db2.gz JPWGPUCGVXZTGO-SSDOTTSWSA-N 1 0 160.261 0.036 20 0 ACADRO CN(C(=O)[C@@H]1[C@H]2C[NH2+]C[C@H]21)C1CCC1 307601725 409660098 /nfs/dbraw/zinc/66/00/98/409660098.db2.gz SLCFYTBSHCCFCN-MYJAWHEDSA-N 1 0 194.278 0.463 20 0 ACADRO CC(C)CNC(=O)[C@H]1[NH2+]CC1(C)C 307622855 409660077 /nfs/dbraw/zinc/66/00/77/409660077.db2.gz HKZFVJUVMYPTLP-MRVPVSSYSA-N 1 0 184.283 0.757 20 0 ACADRO CC(C)CNC(=O)[C@@H]1[NH2+]CC1(C)C 307622856 409660187 /nfs/dbraw/zinc/66/01/87/409660187.db2.gz HKZFVJUVMYPTLP-QMMMGPOBSA-N 1 0 184.283 0.757 20 0 ACADRO C[C@@H]1C[C@@H](O)C[N@@H+]([C@H]2CCCOC2)C1 307610914 409660274 /nfs/dbraw/zinc/66/02/74/409660274.db2.gz IBBITERLFSEXMX-OUAUKWLOSA-N 1 0 199.294 0.868 20 0 ACADRO COCC[N@@H+]1CCC[C@@H]1[C@H](C)O 661764421 409661290 /nfs/dbraw/zinc/66/12/90/409661290.db2.gz DVECCAMQDYNFLR-DTWKUNHWSA-N 1 0 173.256 0.478 20 0 ACADRO CC[C@@H](C)[N@H+]1CCC(=O)N(C)CC1 661805952 409661331 /nfs/dbraw/zinc/66/13/31/409661331.db2.gz BGFDSVCOZHPFMF-SECBINFHSA-N 1 0 184.283 0.949 20 0 ACADRO O[C@@H]1CCC[N@H+](Cc2cn[nH]c2)CC1 307630335 409661345 /nfs/dbraw/zinc/66/13/45/409661345.db2.gz NYQXTDYTPWMXAM-SNVBAGLBSA-N 1 0 195.266 0.757 20 0 ACADRO C[C@H](O)[C@H]1CCC[N@@H+]1C[C@H]1CCOC1 661765049 409661389 /nfs/dbraw/zinc/66/13/89/409661389.db2.gz MFCNFIRXOAKHIM-HBNTYKKESA-N 1 0 199.294 0.868 20 0 ACADRO C[C@H](O)[C@H]1CCC[N@@H+]1CCCCO 661770870 409661431 /nfs/dbraw/zinc/66/14/31/409661431.db2.gz ITOSJDZNBPQCRD-VHSXEESVSA-N 1 0 187.283 0.604 20 0 ACADRO CC[C@@H]([NH2+]CC(=O)N1CCC1)C1CC1 661759708 409661497 /nfs/dbraw/zinc/66/14/97/409661497.db2.gz YVIWQZZRVHAUOB-SNVBAGLBSA-N 1 0 196.294 0.997 20 0 ACADRO C[C@H](O)[C@H]1CCC[N@@H+]1CC1(C)COC1 661765880 409661509 /nfs/dbraw/zinc/66/15/09/409661509.db2.gz MFIGZZDYWKDICN-VHSXEESVSA-N 1 0 199.294 0.868 20 0 ACADRO C[C@@H](O)[C@H]1CCC[N@@H+]1CCCO 661770956 409661554 /nfs/dbraw/zinc/66/15/54/409661554.db2.gz KSHFRDIZHIIENL-RKDXNWHRSA-N 1 0 173.256 0.214 20 0 ACADRO CO[C@H](C)C[N@@H+]1CCC[C@@H]1[C@@H](C)O 661764676 409661589 /nfs/dbraw/zinc/66/15/89/409661589.db2.gz ITHGVZSLUWPEDP-OPRDCNLKSA-N 1 0 187.283 0.867 20 0 ACADRO CCn1nccc1NC(=O)CC[NH3+] 307631029 409661857 /nfs/dbraw/zinc/66/18/57/409661857.db2.gz OKDNYYLELFFKIO-UHFFFAOYSA-N 1 0 182.227 0.190 20 0 ACADRO CO[C@@H](C)C[N@@H+]1CCC[C@@H]1[C@H](C)O 661764675 409661863 /nfs/dbraw/zinc/66/18/63/409661863.db2.gz ITHGVZSLUWPEDP-LPEHRKFASA-N 1 0 187.283 0.867 20 0 ACADRO C[C@H](O)CC[N@H+]1C[C@@H](O)[C@H](C)C1 307647278 409661893 /nfs/dbraw/zinc/66/18/93/409661893.db2.gz DUBCIRMWZNXBEB-HRDYMLBCSA-N 1 0 173.256 0.070 20 0 ACADRO COCCC[N@@H+]1CCC[C@@H]1[C@H](C)O 661766201 409661904 /nfs/dbraw/zinc/66/19/04/409661904.db2.gz WIWMIILVRAXODO-VHSXEESVSA-N 1 0 187.283 0.868 20 0 ACADRO C[C@H](O)CC[N@@H+]1C[C@H](C)[C@@H](O)C1 307647277 409662143 /nfs/dbraw/zinc/66/21/43/409662143.db2.gz DUBCIRMWZNXBEB-CIUDSAMLSA-N 1 0 173.256 0.070 20 0 ACADRO CO[C@@H](C)C[N@@H+]1CCC[C@@H]1[C@@H](C)O 661764673 409662083 /nfs/dbraw/zinc/66/20/83/409662083.db2.gz ITHGVZSLUWPEDP-IVZWLZJFSA-N 1 0 187.283 0.867 20 0 ACADRO CC[N@@H+]1CCC[C@@H]1[C@H](C)O 661770700 409662137 /nfs/dbraw/zinc/66/21/37/409662137.db2.gz HPPNZTYMYWOIFH-JGVFFNPUSA-N 1 0 143.230 0.852 20 0 ACADRO COc1cccnc1NC(=O)CC[NH3+] 307625810 409662168 /nfs/dbraw/zinc/66/21/68/409662168.db2.gz SXSOTLBIEVSCTF-UHFFFAOYSA-N 1 0 195.222 0.378 20 0 ACADRO C[C@@H](O)[C@H]1CCC[N@@H+]1CCCCO 661770868 409662194 /nfs/dbraw/zinc/66/21/94/409662194.db2.gz ITOSJDZNBPQCRD-NXEZZACHSA-N 1 0 187.283 0.604 20 0 ACADRO C[C@H](O)CC[N@@H+]1C[C@H](C)[C@H](O)C1 307647280 409662251 /nfs/dbraw/zinc/66/22/51/409662251.db2.gz DUBCIRMWZNXBEB-XHNCKOQMSA-N 1 0 173.256 0.070 20 0 ACADRO CN(C(=O)C(C)(C)[NH3+])c1cnn(C)c1 307641626 409662364 /nfs/dbraw/zinc/66/23/64/409662364.db2.gz ISMYPVHDIPMQRJ-UHFFFAOYSA-N 1 0 196.254 0.120 20 0 ACADRO CC(C)NC(=O)N1CC([NH+](C)C)C1 307637599 409662347 /nfs/dbraw/zinc/66/23/47/409662347.db2.gz YQKFQJGWHWZVSE-UHFFFAOYSA-N 1 0 185.271 0.350 20 0 ACADRO C[C@H](O)C[N@@H+]1CCC[C@@H]1[C@H](C)O 661766633 409662348 /nfs/dbraw/zinc/66/23/48/409662348.db2.gz GYDGCPNNGIBTNU-XHNCKOQMSA-N 1 0 173.256 0.212 20 0 ACADRO C[C@@H](O)[C@H]1CCC[N@@H+]1C[C@@H]1CCOC1 661765050 409662422 /nfs/dbraw/zinc/66/24/22/409662422.db2.gz MFCNFIRXOAKHIM-OUAUKWLOSA-N 1 0 199.294 0.868 20 0 ACADRO O[C@H]1CCC[N@H+](Cc2cn[nH]c2)CC1 307630334 409662462 /nfs/dbraw/zinc/66/24/62/409662462.db2.gz NYQXTDYTPWMXAM-JTQLQIEISA-N 1 0 195.266 0.757 20 0 ACADRO C[C@H](O)[C@H]1CCC[N@H+]1C[C@@H](C)CO 661765393 409662535 /nfs/dbraw/zinc/66/25/35/409662535.db2.gz NVLFHVWTBOIZEL-KXUCPTDWSA-N 1 0 187.283 0.460 20 0 ACADRO C[C@@H](O)[C@H]1CCC[N@@H+]1CC1(C)COC1 661765879 409662576 /nfs/dbraw/zinc/66/25/76/409662576.db2.gz MFIGZZDYWKDICN-NXEZZACHSA-N 1 0 199.294 0.868 20 0 ACADRO CN(C(=O)C(C)(C)[NH3+])c1nccs1 307633318 409662587 /nfs/dbraw/zinc/66/25/87/409662587.db2.gz QZCRFQNSHUSGQF-UHFFFAOYSA-N 1 0 199.279 0.843 20 0 ACADRO CC[N@@H+]1CCC[C@@H]1[C@@H](C)O 661770699 409662606 /nfs/dbraw/zinc/66/26/06/409662606.db2.gz HPPNZTYMYWOIFH-HTQZYQBOSA-N 1 0 143.230 0.852 20 0 ACADRO C[C@H](CO)C[N@@H+]1CCC[C@@H]1[C@@H](C)O 661765392 409662642 /nfs/dbraw/zinc/66/26/42/409662642.db2.gz NVLFHVWTBOIZEL-IVZWLZJFSA-N 1 0 187.283 0.460 20 0 ACADRO CC[C@H](C)[N@H+]1CCC(=O)N(C)CC1 661805953 409662655 /nfs/dbraw/zinc/66/26/55/409662655.db2.gz BGFDSVCOZHPFMF-VIFPVBQESA-N 1 0 184.283 0.949 20 0 ACADRO CO[C@H](C)C[N@@H+]1CCC[C@@H]1[C@H](C)O 661764674 409662724 /nfs/dbraw/zinc/66/27/24/409662724.db2.gz ITHGVZSLUWPEDP-KXUCPTDWSA-N 1 0 187.283 0.867 20 0 ACADRO CN(C(=O)[C@H]1CC[NH2+]1)c1nccs1 307631040 409662791 /nfs/dbraw/zinc/66/27/91/409662791.db2.gz OKYXCWWIVJDNSO-ZCFIWIBFSA-N 1 0 197.263 0.468 20 0 ACADRO CC[C@@H](O)C[N@@H+]1CCC[C@@H]1[C@H](C)O 661767640 409662850 /nfs/dbraw/zinc/66/28/50/409662850.db2.gz NVBDDZFXBCPVPG-IVZWLZJFSA-N 1 0 187.283 0.603 20 0 ACADRO C[C@@H](O)C[N@@H+]1CCC[C@@H]1[C@@H](C)O 661766630 409662951 /nfs/dbraw/zinc/66/29/51/409662951.db2.gz GYDGCPNNGIBTNU-IWSPIJDZSA-N 1 0 173.256 0.212 20 0 ACADRO C[C@H](O)[C@H]1CCC[N@H+]1C[C@@H](C)O 661766628 409663085 /nfs/dbraw/zinc/66/30/85/409663085.db2.gz GYDGCPNNGIBTNU-HRDYMLBCSA-N 1 0 173.256 0.212 20 0 ACADRO CC[C@H](O)C[N@@H+]1CCC[C@@H]1[C@@H](C)O 661765387 409663121 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1 0 197.213 0.056 20 0 ACADRO CCc1ncc(C(=O)NCC[NH3+])s1 309084653 409766769 /nfs/dbraw/zinc/76/67/69/409766769.db2.gz VSEOSDSTRUWHSY-UHFFFAOYSA-N 1 0 199.279 0.394 20 0 ACADRO CN(Cc1ccon1)C[C@H]1CC[NH2+]C1 309085279 409766879 /nfs/dbraw/zinc/76/68/79/409766879.db2.gz WPCFHLXLLHBCHE-VIFPVBQESA-N 1 0 195.266 0.716 20 0 ACADRO C[NH2+]C[C@H](C)NC(=O)C1(C)CCC1 662961971 409766981 /nfs/dbraw/zinc/76/69/81/409766981.db2.gz UKHAVOUTOUATAC-QMMMGPOBSA-N 1 0 184.283 0.901 20 0 ACADRO C[NH2+]C[C@@H](C)NC(=O)C1CC2(CC2)C1 662969361 409767041 /nfs/dbraw/zinc/76/70/41/409767041.db2.gz MBZJZAPMNDTSFH-MRVPVSSYSA-N 1 0 196.294 0.901 20 0 ACADRO C[NH2+]C[C@@H](C)NC(=O)c1ncoc1C 662962781 409767082 /nfs/dbraw/zinc/76/70/82/409767082.db2.gz MEHADNPMDXYCAX-ZCFIWIBFSA-N 1 0 197.238 0.321 20 0 ACADRO CCn1nccc1NC(=O)CCC[NH3+] 309091848 409767222 /nfs/dbraw/zinc/76/72/22/409767222.db2.gz BKTSNSIFVMBCKW-UHFFFAOYSA-N 1 0 196.254 0.580 20 0 ACADRO CN(C[C@H]1CC1(C)C)C(=O)C[NH3+] 662990976 409767226 /nfs/dbraw/zinc/76/72/26/409767226.db2.gz PDLDIWOPFIOTDP-SSDOTTSWSA-N 1 0 170.256 0.450 20 0 ACADRO C[NH2+]C[C@H](C)NC(=O)c1cc(C)n[nH]1 662962036 409767245 /nfs/dbraw/zinc/76/72/45/409767245.db2.gz YXCLKMSAAGXHFT-ZETCQYMHSA-N 1 0 196.254 0.056 20 0 ACADRO C[NH2+]C[C@H](C)NC(=O)[C@]12CCC[C@H]1C2 662966576 409767266 /nfs/dbraw/zinc/76/72/66/409767266.db2.gz ADJJUPQXGKNKPM-QXEWZRGKSA-N 1 0 196.294 0.901 20 0 ACADRO C[C@H]([NH3+])CNC1(C(N)=O)CCCCC1 309021526 409767278 /nfs/dbraw/zinc/76/72/78/409767278.db2.gz XKRGSMHHLRSAGT-QMMMGPOBSA-N 1 0 199.298 0.111 20 0 ACADRO C[NH2+]C[C@@H](C)NC(=O)c1cscn1 662965437 409767280 /nfs/dbraw/zinc/76/72/80/409767280.db2.gz KSQXZEYCBFEPJO-ZCFIWIBFSA-N 1 0 199.279 0.481 20 0 ACADRO CN(C[C@H]1CC1(C)C)C(=O)C1([NH3+])CC1 662989487 409767417 /nfs/dbraw/zinc/76/74/17/409767417.db2.gz FZAHIJOHOKLQMD-MRVPVSSYSA-N 1 0 196.294 0.982 20 0 ACADRO CN(C[C@@H]1CC1(C)C)C(=O)C[NH3+] 662990977 409767443 /nfs/dbraw/zinc/76/74/43/409767443.db2.gz PDLDIWOPFIOTDP-ZETCQYMHSA-N 1 0 170.256 0.450 20 0 ACADRO C[C@@H]([NH3+])CNC1(C(N)=O)CCCCC1 309021524 409767451 /nfs/dbraw/zinc/76/74/51/409767451.db2.gz XKRGSMHHLRSAGT-MRVPVSSYSA-N 1 0 199.298 0.111 20 0 ACADRO C[NH2+]C[C@@H](C)NC(=O)c1ocnc1C 662966077 409767459 /nfs/dbraw/zinc/76/74/59/409767459.db2.gz OTHFBIVOSCWEIZ-ZCFIWIBFSA-N 1 0 197.238 0.321 20 0 ACADRO C[NH2+]C[C@@H](C)NC(=O)c1ccccn1 662963964 409767509 /nfs/dbraw/zinc/76/75/09/409767509.db2.gz UQNXCDZEGCZIOK-MRVPVSSYSA-N 1 0 193.250 0.419 20 0 ACADRO CN(C[C@@H]1CC1(C)C)C(=O)CC[NH3+] 662991438 409767521 /nfs/dbraw/zinc/76/75/21/409767521.db2.gz UOAZJMSSNINZTA-QMMMGPOBSA-N 1 0 184.283 0.840 20 0 ACADRO C[NH2+]C[C@H](C)NC(=O)CCCF 662969439 409767535 /nfs/dbraw/zinc/76/75/35/409767535.db2.gz ODSQRJVAPXKSDW-ZETCQYMHSA-N 1 0 176.235 0.460 20 0 ACADRO C[NH2+]C[C@H](C)NC(=O)c1ccncc1 662963648 409767698 /nfs/dbraw/zinc/76/76/98/409767698.db2.gz RENGTSBDJCDEJM-QMMMGPOBSA-N 1 0 193.250 0.419 20 0 ACADRO CN(Cc1ccon1)C[C@@H]1CC[NH2+]C1 309085278 409767708 /nfs/dbraw/zinc/76/77/08/409767708.db2.gz WPCFHLXLLHBCHE-SECBINFHSA-N 1 0 195.266 0.716 20 0 ACADRO C[NH2+]C[C@H](C)NC(=O)c1cnc(C)[nH]1 662964240 409767727 /nfs/dbraw/zinc/76/77/27/409767727.db2.gz ASPDJDXRTREBBS-LURJTMIESA-N 1 0 196.254 0.056 20 0 ACADRO C[NH2+]C[C@@H](C)NC(=O)c1cnc(C)[nH]1 662964241 409767838 /nfs/dbraw/zinc/76/78/38/409767838.db2.gz ASPDJDXRTREBBS-ZCFIWIBFSA-N 1 0 196.254 0.056 20 0 ACADRO C[NH2+]C[C@@H](C)NC(=O)c1c[nH]cc1C 662961876 409767856 /nfs/dbraw/zinc/76/78/56/409767856.db2.gz YTGYXBHYTXTTFO-MRVPVSSYSA-N 1 0 195.266 0.661 20 0 ACADRO C[NH2+]C[C@H](C)NC(=O)c1ncoc1C 662962780 409767887 /nfs/dbraw/zinc/76/78/87/409767887.db2.gz MEHADNPMDXYCAX-LURJTMIESA-N 1 0 197.238 0.321 20 0 ACADRO CC[C@@H](OC)C(=O)N[C@H](C)C[NH2+]C 662963925 409767939 /nfs/dbraw/zinc/76/79/39/409767939.db2.gz ZPRRHJGWFGGDLA-HTQZYQBOSA-N 1 0 188.271 0.136 20 0 ACADRO CC[C@@H](OC)C(=O)N[C@@H](C)C[NH2+]C 662963926 409767945 /nfs/dbraw/zinc/76/79/45/409767945.db2.gz ZPRRHJGWFGGDLA-JGVFFNPUSA-N 1 0 188.271 0.136 20 0 ACADRO C[NH2+]C[C@H](C)NC(=O)c1cccnc1 662964118 409767950 /nfs/dbraw/zinc/76/79/50/409767950.db2.gz YOYWXJRJKZPFMC-QMMMGPOBSA-N 1 0 193.250 0.419 20 0 ACADRO C[NH2+]C[C@H](C)NC(=O)c1cocn1 662964363 409767955 /nfs/dbraw/zinc/76/79/55/409767955.db2.gz DFAUHNJTFOZQFK-LURJTMIESA-N 1 0 183.211 0.012 20 0 ACADRO C[NH2+]C[C@@H](C)NC(=O)C1CC=CC1 662970513 409767980 /nfs/dbraw/zinc/76/79/80/409767980.db2.gz ZHOKTZNHZCJVBB-MRVPVSSYSA-N 1 0 182.267 0.677 20 0 ACADRO C[NH2+]C[C@@H](C)NC(=O)c1cc(C)n[nH]1 662962034 409767996 /nfs/dbraw/zinc/76/79/96/409767996.db2.gz YXCLKMSAAGXHFT-SSDOTTSWSA-N 1 0 196.254 0.056 20 0 ACADRO CN(C[C@@H]1CC1(C)C)C(=O)C1([NH3+])CC1 662989490 409768011 /nfs/dbraw/zinc/76/80/11/409768011.db2.gz FZAHIJOHOKLQMD-QMMMGPOBSA-N 1 0 196.294 0.982 20 0 ACADRO Cc1cc(CNC(=O)CCC[NH3+])[nH]n1 309085914 409768298 /nfs/dbraw/zinc/76/82/98/409768298.db2.gz XMDVRTUVKROGID-UHFFFAOYSA-N 1 0 196.254 0.073 20 0 ACADRO C[C@]1(NC(=O)CCCF)CC[NH2+]C1 663015528 409769015 /nfs/dbraw/zinc/76/90/15/409769015.db2.gz VMUJDACQBCBYLE-VIFPVBQESA-N 1 0 188.246 0.604 20 0 ACADRO C[C@@]1(NC(=O)c2cocn2)CC[NH2+]C1 663012492 409769385 /nfs/dbraw/zinc/76/93/85/409769385.db2.gz AMTSVGCZENFFBU-SECBINFHSA-N 1 0 195.222 0.156 20 0 ACADRO C[C@]1(NC(=O)c2cocn2)CC[NH2+]C1 663012493 409769479 /nfs/dbraw/zinc/76/94/79/409769479.db2.gz AMTSVGCZENFFBU-VIFPVBQESA-N 1 0 195.222 0.156 20 0 ACADRO C[NH2+]CCNC(=O)c1cccc(N)c1 309126748 409769628 /nfs/dbraw/zinc/76/96/28/409769628.db2.gz PYXCTFNSSWPQFC-UHFFFAOYSA-N 1 0 193.250 0.218 20 0 ACADRO Cc1ocnc1C(=O)NC[C@H](C)C[NH3+] 309131252 409769689 /nfs/dbraw/zinc/76/96/89/409769689.db2.gz RBTJIHIQGMTMHN-ZCFIWIBFSA-N 1 0 197.238 0.308 20 0 ACADRO Cc1n[nH]c(C)c1CN(C)[C@@H](C)C[NH3+] 309146428 409769722 /nfs/dbraw/zinc/76/97/22/409769722.db2.gz VJNNPAVNPYPFLW-ZETCQYMHSA-N 1 0 196.298 0.806 20 0 ACADRO C[C@@]1(NC(=O)CCCF)CC[NH2+]C1 663015527 409769771 /nfs/dbraw/zinc/76/97/71/409769771.db2.gz VMUJDACQBCBYLE-SECBINFHSA-N 1 0 188.246 0.604 20 0 ACADRO CC(C)n1ccc(CNC(=O)C[NH3+])n1 309121115 409769796 /nfs/dbraw/zinc/76/97/96/409769796.db2.gz NUNJFZRFVLQOGR-UHFFFAOYSA-N 1 0 196.254 0.039 20 0 ACADRO C[C@@H]([NH3+])C(=O)N(C)C[C@H]1CC1(C)C 662991640 409770183 /nfs/dbraw/zinc/77/01/83/409770183.db2.gz WLFXUQIRTXQUDD-HTQZYQBOSA-N 1 0 184.283 0.838 20 0 ACADRO C[C@@H]([NH3+])C(=O)N(C)C[C@@H]1CC1(C)C 662991642 409770206 /nfs/dbraw/zinc/77/02/06/409770206.db2.gz WLFXUQIRTXQUDD-SFYZADRCSA-N 1 0 184.283 0.838 20 0 ACADRO CCc1cc(CNC(=O)[C@H](C)[NH3+])on1 309109633 409770324 /nfs/dbraw/zinc/77/03/24/409770324.db2.gz JGNUGZDVFZHOQF-LURJTMIESA-N 1 0 197.238 0.200 20 0 ACADRO CN(Cc1ccnn1C)CC(C)(C)[NH3+] 309124097 409770371 /nfs/dbraw/zinc/77/03/71/409770371.db2.gz OVKCCWJFPQETIG-UHFFFAOYSA-N 1 0 196.298 0.589 20 0 ACADRO C[C@H]([NH3+])C(=O)N(C)C[C@@H]1CC1(C)C 662991643 409770430 /nfs/dbraw/zinc/77/04/30/409770430.db2.gz WLFXUQIRTXQUDD-YUMQZZPRSA-N 1 0 184.283 0.838 20 0 ACADRO CCc1cc(CNC(=O)[C@@H](C)[NH3+])on1 309109634 409770476 /nfs/dbraw/zinc/77/04/76/409770476.db2.gz JGNUGZDVFZHOQF-ZCFIWIBFSA-N 1 0 197.238 0.200 20 0 ACADRO C[C@H]([NH3+])C(=O)N(C)C[C@H]1CC1(C)C 662991641 409770569 /nfs/dbraw/zinc/77/05/69/409770569.db2.gz WLFXUQIRTXQUDD-JGVFFNPUSA-N 1 0 184.283 0.838 20 0 ACADRO C[C@@H](C[NH3+])N(C)Cc1ccc(N)nc1 309105916 409770655 /nfs/dbraw/zinc/77/06/55/409770655.db2.gz HWPHSSLYYIRKHV-QMMMGPOBSA-N 1 0 194.282 0.443 20 0 ACADRO Cc1[nH]ccc1C(=O)NC[C@@H](C)C[NH3+] 309130381 409770683 /nfs/dbraw/zinc/77/06/83/409770683.db2.gz QXCJJDOMQJGMGS-ZETCQYMHSA-N 1 0 195.266 0.648 20 0 ACADRO Cc1[nH]ccc1C(=O)NC[C@H](C)C[NH3+] 309130377 409770797 /nfs/dbraw/zinc/77/07/97/409770797.db2.gz QXCJJDOMQJGMGS-SSDOTTSWSA-N 1 0 195.266 0.648 20 0 ACADRO CC[C@H]([NH3+])C(=O)N(C)Cc1ccon1 309113130 409771536 /nfs/dbraw/zinc/77/15/36/409771536.db2.gz KLGXZKNBAHTTGX-QMMMGPOBSA-N 1 0 197.238 0.370 20 0 ACADRO CC[C@@H]([NH3+])C(=O)N(C)Cc1ccon1 309113129 409771094 /nfs/dbraw/zinc/77/10/94/409771094.db2.gz KLGXZKNBAHTTGX-MRVPVSSYSA-N 1 0 197.238 0.370 20 0 ACADRO Cc1n[nH]c(C)c1CN(C)[C@H](C)C[NH3+] 309146427 409771274 /nfs/dbraw/zinc/77/12/74/409771274.db2.gz VJNNPAVNPYPFLW-SSDOTTSWSA-N 1 0 196.298 0.806 20 0 ACADRO C[C@H](C[NH3+])N(C)Cc1ccc(N)nc1 309105915 409771337 /nfs/dbraw/zinc/77/13/37/409771337.db2.gz HWPHSSLYYIRKHV-MRVPVSSYSA-N 1 0 194.282 0.443 20 0 ACADRO Cc1ocnc1C(=O)NC[C@@H](C)C[NH3+] 309131250 409771505 /nfs/dbraw/zinc/77/15/05/409771505.db2.gz RBTJIHIQGMTMHN-LURJTMIESA-N 1 0 197.238 0.308 20 0 ACADRO Cc1c[nH]cc1C(=O)N(C)CCC[NH3+] 309126767 409771555 /nfs/dbraw/zinc/77/15/55/409771555.db2.gz PZIQITOWEDRVPO-UHFFFAOYSA-N 1 0 195.266 0.744 20 0 ACADRO Cc1[nH]ccc1C(=O)N(C)CCC[NH3+] 309143874 409771853 /nfs/dbraw/zinc/77/18/53/409771853.db2.gz UMGDUNPVHKSOBS-UHFFFAOYSA-N 1 0 195.266 0.744 20 0 ACADRO CC(C)CNC(=O)N[C@]1(C)CC[NH2+]C1 663221299 409771934 /nfs/dbraw/zinc/77/19/34/409771934.db2.gz NEDSYFWWPJSLAE-SNVBAGLBSA-N 1 0 199.298 0.694 20 0 ACADRO COc1cccc(CNC(N)=[NH2+])c1C 663234496 409772005 /nfs/dbraw/zinc/77/20/05/409772005.db2.gz UKQAWAAIHIWPIT-UHFFFAOYSA-N 1 0 193.250 0.987 20 0 ACADRO CN(Cc1ccon1)C(=O)CCC[NH3+] 309110219 409772282 /nfs/dbraw/zinc/77/22/82/409772282.db2.gz JJEZQNUOYDYWNQ-UHFFFAOYSA-N 1 0 197.238 0.372 20 0 ACADRO CO[C@H](CNC(N)=[NH2+])C1CCCC1 663234782 409772676 /nfs/dbraw/zinc/77/26/76/409772676.db2.gz WVQNEYVEOORLJH-MRVPVSSYSA-N 1 0 185.271 0.675 20 0 ACADRO CC(C)CNC(=O)N[C@@]1(C)CC[NH2+]C1 663221298 409772816 /nfs/dbraw/zinc/77/28/16/409772816.db2.gz NEDSYFWWPJSLAE-JTQLQIEISA-N 1 0 199.298 0.694 20 0 ACADRO CO[C@@H](CNC(N)=[NH2+])C1CCCC1 663234783 409773104 /nfs/dbraw/zinc/77/31/04/409773104.db2.gz WVQNEYVEOORLJH-QMMMGPOBSA-N 1 0 185.271 0.675 20 0 ACADRO CC[C@H](NC(=O)C[NH3+])c1ccncc1 309635941 409773325 /nfs/dbraw/zinc/77/33/25/409773325.db2.gz SLWVDILCYDLJDO-VIFPVBQESA-N 1 0 193.250 0.608 20 0 ACADRO CCC[NH2+]C(C)(C)C(=O)NCC 312844784 409773514 /nfs/dbraw/zinc/77/35/14/409773514.db2.gz LMMXYPXQWHCQKL-UHFFFAOYSA-N 1 0 172.272 0.901 20 0 ACADRO COc1cc(F)cc(C[NH2+]CCO)c1 312286538 409773628 /nfs/dbraw/zinc/77/36/28/409773628.db2.gz QYNIOZJQMANWCJ-UHFFFAOYSA-N 1 0 199.225 0.916 20 0 ACADRO CC[C@@H](NC(=O)C[NH3+])c1ccncc1 309635940 409773665 /nfs/dbraw/zinc/77/36/65/409773665.db2.gz SLWVDILCYDLJDO-SECBINFHSA-N 1 0 193.250 0.608 20 0 ACADRO COC1(CC[NH2+]C[C@@H](C)O)CCC1 310570630 409773744 /nfs/dbraw/zinc/77/37/44/409773744.db2.gz NVNURXPWHMXQNW-SECBINFHSA-N 1 0 187.283 0.916 20 0 ACADRO CCN(Cc1cnn(C)c1)C[C@H](C)[NH3+] 309613080 409773984 /nfs/dbraw/zinc/77/39/84/409773984.db2.gz NBLZYEQPJNMOMK-VIFPVBQESA-N 1 0 196.298 0.589 20 0 ACADRO CC(=O)c1ccnc(NC2C[NH2+]C2)c1 663239395 409773990 /nfs/dbraw/zinc/77/39/90/409773990.db2.gz OYGVRTUOWQZXAS-UHFFFAOYSA-N 1 0 191.234 0.668 20 0 ACADRO CN(C(=O)CCC[NH3+])c1cnn(C)c1 309545804 409774206 /nfs/dbraw/zinc/77/42/06/409774206.db2.gz IAWLUWXRFWLPRU-UHFFFAOYSA-N 1 0 196.254 0.122 20 0 ACADRO CCN(Cc1cnn(C)c1)C[C@@H](C)[NH3+] 309613079 409774360 /nfs/dbraw/zinc/77/43/60/409774360.db2.gz NBLZYEQPJNMOMK-SECBINFHSA-N 1 0 196.298 0.589 20 0 ACADRO [NH3+][C@@H]1CN(c2ncccn2)CC[C@H]1F 663240406 409774799 /nfs/dbraw/zinc/77/47/99/409774799.db2.gz IEEMBEYWIVWWCX-HTQZYQBOSA-N 1 0 196.229 0.352 20 0 ACADRO CN(Cc1cn[nH]c1)C[C@H]1CC[NH2+]C1 309613754 409774814 /nfs/dbraw/zinc/77/48/14/409774814.db2.gz DGMZDFCUWGQPEQ-VIFPVBQESA-N 1 0 194.282 0.451 20 0 ACADRO C[NH2+]CCNC(=O)c1cnccc1C 309617708 409774845 /nfs/dbraw/zinc/77/48/45/409774845.db2.gz FTDONYQUULMKMO-UHFFFAOYSA-N 1 0 193.250 0.339 20 0 ACADRO Cc1ccc(CCNC(=O)C[NH3+])cn1 309558685 409774979 /nfs/dbraw/zinc/77/49/79/409774979.db2.gz NNJSUBHCJOKNJR-UHFFFAOYSA-N 1 0 193.250 0.007 20 0 ACADRO Cn1cc(CNCC2([NH3+])CCC2)cn1 309628143 409775125 /nfs/dbraw/zinc/77/51/25/409775125.db2.gz QQVSUTBZSNLJBU-UHFFFAOYSA-N 1 0 194.282 0.391 20 0 ACADRO CN(Cc1cn[nH]c1)C[C@@H]1CC[NH2+]C1 309613753 409775662 /nfs/dbraw/zinc/77/56/62/409775662.db2.gz DGMZDFCUWGQPEQ-SECBINFHSA-N 1 0 194.282 0.451 20 0 ACADRO CCc1ocnc1C(=O)N[C@H](C)C[NH3+] 309591154 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/nfs/dbraw/zinc/87/08/67/409870867.db2.gz HRFUNOYNAYSLSH-UWVGGRQHSA-N 1 0 196.294 0.901 20 0 ACADRO C[NH2+]C[C@@H]1CCCN1Cc1cc[nH]n1 379980600 409870964 /nfs/dbraw/zinc/87/09/64/409870964.db2.gz HBRFKNTWIJGPKE-JTQLQIEISA-N 1 0 194.282 0.594 20 0 ACADRO CC[C@H]1[NH2+]CC[C@H]1C(=O)NCC1CC1 379921082 409870970 /nfs/dbraw/zinc/87/09/70/409870970.db2.gz HRFUNOYNAYSLSH-NXEZZACHSA-N 1 0 196.294 0.901 20 0 ACADRO CC(C)N(CC1CC1)C(=O)[C@H]1CC[NH2+]1 379928726 409871039 /nfs/dbraw/zinc/87/10/39/409871039.db2.gz NBEWIGRPQPLUJM-SNVBAGLBSA-N 1 0 196.294 0.995 20 0 ACADRO CCC(CC)NC(=O)[C@@H]1[C@H]2C[NH2+]C[C@H]21 379914130 409871086 /nfs/dbraw/zinc/87/10/86/409871086.db2.gz ARVKDWRFLHDYID-MYJAWHEDSA-N 1 0 196.294 0.757 20 0 ACADRO CCn1nccc1NC(=O)CC[NH2+]C 379971985 409871148 /nfs/dbraw/zinc/87/11/48/409871148.db2.gz BQNVLUSJXKNXRV-UHFFFAOYSA-N 1 0 196.254 0.451 20 0 ACADRO COCC1(NC(=O)[C@H]2CCC[NH2+]2)CC1 379997356 409871257 /nfs/dbraw/zinc/87/12/57/409871257.db2.gz KILYCIRECLRPPN-MRVPVSSYSA-N 1 0 198.266 0.034 20 0 ACADRO C[NH2+]C[C@H](C)N[C@@H](C)c1c[nH]nc1C 665296376 409871371 /nfs/dbraw/zinc/87/13/71/409871371.db2.gz RXAIYMCMEQAZLC-YUMQZZPRSA-N 1 0 196.298 0.977 20 0 ACADRO C[NH2+]C[C@H](C)N[C@H](COC)C1CC1 665295326 409871377 /nfs/dbraw/zinc/87/13/77/409871377.db2.gz BZSNRSUDBHKLPD-WCBMZHEXSA-N 1 0 186.299 0.609 20 0 ACADRO C[NH2+]C[C@H](C)N[C@@H](C)[C@H](C)OC 665295348 409871616 /nfs/dbraw/zinc/87/16/16/409871616.db2.gz CGIQREUREWGSNY-CIUDSAMLSA-N 1 0 174.288 0.607 20 0 ACADRO C[NH2+]C[C@H](C)N[C@@H](C)[C@H]1CCCO1 665297545 409871636 /nfs/dbraw/zinc/87/16/36/409871636.db2.gz HWCBFRQHWGNHGZ-LPEHRKFASA-N 1 0 186.299 0.751 20 0 ACADRO C[NH2+]C[C@H](C)N[C@H](C)[C@H](C)OC 665295351 409871705 /nfs/dbraw/zinc/87/17/05/409871705.db2.gz CGIQREUREWGSNY-YIZRAAEISA-N 1 0 174.288 0.607 20 0 ACADRO CNC[C@@H](C)[NH2+]C1CCC(O)CC1 665297230 409871729 /nfs/dbraw/zinc/87/17/29/409871729.db2.gz BMQPXARQNFXAPV-XNWIYYODSA-N 1 0 186.299 0.487 20 0 ACADRO C[NH2+]C[C@H](C)N[C@H](C)c1nccn1C 665295983 409871769 /nfs/dbraw/zinc/87/17/69/409871769.db2.gz LHBOBEHNVNJYQA-DTWKUNHWSA-N 1 0 196.298 0.679 20 0 ACADRO C[NH2+]C[C@@H](C)N[C@H](C)c1ccncn1 665297354 409871880 /nfs/dbraw/zinc/87/18/80/409871880.db2.gz DNYBZXYDYQPQNK-RKDXNWHRSA-N 1 0 194.282 0.735 20 0 ACADRO Cc1cc(CNCC2([NH3+])CCC2)no1 380063771 409871931 /nfs/dbraw/zinc/87/19/31/409871931.db2.gz BNTSBDICKOJHQF-UHFFFAOYSA-N 1 0 195.266 0.954 20 0 ACADRO [NH3+]Cc1cc(C(=O)NCC2CC2)co1 380096071 409872050 /nfs/dbraw/zinc/87/20/50/409872050.db2.gz KHVXNWDSKZSAAZ-UHFFFAOYSA-N 1 0 194.234 0.878 20 0 ACADRO C[NH2+]C[C@@H](C)N[C@H](C)c1nccn1C 665295985 409872059 /nfs/dbraw/zinc/87/20/59/409872059.db2.gz LHBOBEHNVNJYQA-RKDXNWHRSA-N 1 0 196.298 0.679 20 0 ACADRO C[NH2+]C[C@H](C)N[C@@H](C)[C@@H](C)OC 665295350 409872148 /nfs/dbraw/zinc/87/21/48/409872148.db2.gz CGIQREUREWGSNY-XHNCKOQMSA-N 1 0 174.288 0.607 20 0 ACADRO C[NH2+]C[C@H](C)N[C@@H](C)c1nccn1C 665295984 409872208 /nfs/dbraw/zinc/87/22/08/409872208.db2.gz LHBOBEHNVNJYQA-IUCAKERBSA-N 1 0 196.298 0.679 20 0 ACADRO C[NH2+]C[C@@H](C)N[C@@H](COC)C1CC1 665295325 409872223 /nfs/dbraw/zinc/87/22/23/409872223.db2.gz BZSNRSUDBHKLPD-SCZZXKLOSA-N 1 0 186.299 0.609 20 0 ACADRO C[NH2+]C[C@H](C)N[C@H](C)c1ccnn1C 665297514 409872240 /nfs/dbraw/zinc/87/22/40/409872240.db2.gz HQBHRBJTHDBTMH-DTWKUNHWSA-N 1 0 196.298 0.679 20 0 ACADRO C[NH2+]C[C@@H](C)N[C@@H](C)c1ccncn1 665297351 409872264 /nfs/dbraw/zinc/87/22/64/409872264.db2.gz DNYBZXYDYQPQNK-BDAKNGLRSA-N 1 0 194.282 0.735 20 0 ACADRO C[NH2+]C[C@H](C)N[C@H](C)[C@@H]1CCCO1 665297542 409872273 /nfs/dbraw/zinc/87/22/73/409872273.db2.gz HWCBFRQHWGNHGZ-AEJSXWLSSA-N 1 0 186.299 0.751 20 0 ACADRO CNC[C@H](C)[NH2+][C@@H](C)CCCCO 665295580 409872318 /nfs/dbraw/zinc/87/23/18/409872318.db2.gz GEYAQCZEYCSLHQ-UWVGGRQHSA-N 1 0 188.315 0.735 20 0 ACADRO C[NH2+]C[C@@H](C)N[C@H](C)c1c[nH]nc1C 665296373 409872340 /nfs/dbraw/zinc/87/23/40/409872340.db2.gz RXAIYMCMEQAZLC-HTQZYQBOSA-N 1 0 196.298 0.977 20 0 ACADRO [NH3+]CCOCC(=O)NC1(C2CC2)CC1 380103458 409872440 /nfs/dbraw/zinc/87/24/40/409872440.db2.gz MNDVGMRBMGKZGR-UHFFFAOYSA-N 1 0 198.266 0.021 20 0 ACADRO CNC[C@H](C)[NH2+][C@@H](C)CCCOC 665296388 409872465 /nfs/dbraw/zinc/87/24/65/409872465.db2.gz SBXXDOKTPJTMLT-UWVGGRQHSA-N 1 0 188.315 0.999 20 0 ACADRO C[NH2+]C[C@H](C)N[C@@H](C)c1cnn(C)c1 665296122 409872538 /nfs/dbraw/zinc/87/25/38/409872538.db2.gz NCFOXOJDBIYLRB-IUCAKERBSA-N 1 0 196.298 0.679 20 0 ACADRO CNC[C@@H](C)[NH2+][C@@H](C)CCCCO 665295581 409872604 /nfs/dbraw/zinc/87/26/04/409872604.db2.gz GEYAQCZEYCSLHQ-VHSXEESVSA-N 1 0 188.315 0.735 20 0 ACADRO C[NH2+]C[C@H](C)N[C@H]1CCn2ccnc21 665297467 409872627 /nfs/dbraw/zinc/87/26/27/409872627.db2.gz GIUAWADHLRYZJU-IUCAKERBSA-N 1 0 194.282 0.525 20 0 ACADRO C[NH2+]C[C@@H](C)N[C@@H](C)c1ccnn1C 665297513 409872868 /nfs/dbraw/zinc/87/28/68/409872868.db2.gz HQBHRBJTHDBTMH-BDAKNGLRSA-N 1 0 196.298 0.679 20 0 ACADRO CNC[C@H](C)[NH2+]C1CCC(O)CC1 665297229 409874181 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NCFOXOJDBIYLRB-RKDXNWHRSA-N 1 0 196.298 0.679 20 0 ACADRO C[NH2+]C[C@@H](C)N[C@H](C)c1ccnn1C 665297516 409873343 /nfs/dbraw/zinc/87/33/43/409873343.db2.gz HQBHRBJTHDBTMH-RKDXNWHRSA-N 1 0 196.298 0.679 20 0 ACADRO C[NH2+]C[C@H](C)N[C@@H](COC)C(C)C 665296129 409873378 /nfs/dbraw/zinc/87/33/78/409873378.db2.gz NDEPLBBCYCLMDM-UWVGGRQHSA-N 1 0 188.315 0.855 20 0 ACADRO C[NH2+]C[C@@H](C)N[C@H](COC)C(C)C 665296128 409873417 /nfs/dbraw/zinc/87/34/17/409873417.db2.gz NDEPLBBCYCLMDM-NXEZZACHSA-N 1 0 188.315 0.855 20 0 ACADRO CNC[C@@H](C)[NH2+][C@@H](C)CCCOC 665296389 409873435 /nfs/dbraw/zinc/87/34/35/409873435.db2.gz SBXXDOKTPJTMLT-VHSXEESVSA-N 1 0 188.315 0.999 20 0 ACADRO C[NH2+]C[C@H](C)N[C@@H](C)c1ccnn1C 665297515 409873451 /nfs/dbraw/zinc/87/34/51/409873451.db2.gz HQBHRBJTHDBTMH-IUCAKERBSA-N 1 0 196.298 0.679 20 0 ACADRO C[NH2+]C[C@H](C)N[C@H](C)[C@H]1CCCO1 665297544 409873487 /nfs/dbraw/zinc/87/34/87/409873487.db2.gz HWCBFRQHWGNHGZ-IVZWLZJFSA-N 1 0 186.299 0.751 20 0 ACADRO C[C@@](C[NH3+])(NCc1ccon1)C1CC1 380270979 409873532 /nfs/dbraw/zinc/87/35/32/409873532.db2.gz WBTFKIQUFSTIIB-JTQLQIEISA-N 1 0 195.266 0.892 20 0 ACADRO CNC[C@@H](C)[NH2+][C@H](C)CCCOC 665296387 409873563 /nfs/dbraw/zinc/87/35/63/409873563.db2.gz SBXXDOKTPJTMLT-NXEZZACHSA-N 1 0 188.315 0.999 20 0 ACADRO C[NH2+]C[C@H](C)N[C@@H](C)c1ccncn1 665297353 409873584 /nfs/dbraw/zinc/87/35/84/409873584.db2.gz DNYBZXYDYQPQNK-IUCAKERBSA-N 1 0 194.282 0.735 20 0 ACADRO C[C@@H](C[NH3+])CNC(=O)c1cccn1C 380287796 409873615 /nfs/dbraw/zinc/87/36/15/409873615.db2.gz AWWYBJDSHXWIAZ-QMMMGPOBSA-N 1 0 195.266 0.350 20 0 ACADRO C[NH2+]C[C@@H](C)N[C@H](COC)C1CC1 665295324 409873638 /nfs/dbraw/zinc/87/36/38/409873638.db2.gz BZSNRSUDBHKLPD-PSASIEDQSA-N 1 0 186.299 0.609 20 0 ACADRO C[NH2+]C[C@@H](C)N[C@@H](C)c1nccn1C 665295980 409873685 /nfs/dbraw/zinc/87/36/85/409873685.db2.gz LHBOBEHNVNJYQA-BDAKNGLRSA-N 1 0 196.298 0.679 20 0 ACADRO CNC[C@@H](C)[NH2+][C@H](C)CCCCO 665295579 409873699 /nfs/dbraw/zinc/87/36/99/409873699.db2.gz GEYAQCZEYCSLHQ-NXEZZACHSA-N 1 0 188.315 0.735 20 0 ACADRO Cc1cc(CNC(=O)C[C@@H](C)[NH3+])[nH]n1 380265228 409873851 /nfs/dbraw/zinc/87/38/51/409873851.db2.gz TWANRSQTCXPUQZ-ZCFIWIBFSA-N 1 0 196.254 0.072 20 0 ACADRO CNC[C@H](C)[NH2+][C@H](C)CCCOC 665296390 409873869 /nfs/dbraw/zinc/87/38/69/409873869.db2.gz SBXXDOKTPJTMLT-ZJUUUORDSA-N 1 0 188.315 0.999 20 0 ACADRO C[NH2+]C[C@@H](C)N[C@@H]1CCn2ccnc21 665297468 409873892 /nfs/dbraw/zinc/87/38/92/409873892.db2.gz GIUAWADHLRYZJU-RKDXNWHRSA-N 1 0 194.282 0.525 20 0 ACADRO O=C(CCC1CCC1)N1CC[NH2+]CC1 380280798 409873933 /nfs/dbraw/zinc/87/39/33/409873933.db2.gz YXNRFINNJHBYSC-UHFFFAOYSA-N 1 0 196.294 0.999 20 0 ACADRO C[NH2+]C[C@H](C)N[C@@H]1CCn2ccnc21 665297466 409873940 /nfs/dbraw/zinc/87/39/40/409873940.db2.gz GIUAWADHLRYZJU-DTWKUNHWSA-N 1 0 194.282 0.525 20 0 ACADRO C[NH2+]C[C@@H](C)N[C@@H](C)c1cnn(C)c1 665296120 409874026 /nfs/dbraw/zinc/87/40/26/409874026.db2.gz NCFOXOJDBIYLRB-BDAKNGLRSA-N 1 0 196.298 0.679 20 0 ACADRO C[NH2+]C[C@H](C)N[C@H](C)[C@@H](C)OC 665295349 409874103 /nfs/dbraw/zinc/87/41/03/409874103.db2.gz CGIQREUREWGSNY-DJLDLDEBSA-N 1 0 174.288 0.607 20 0 ACADRO C[NH2+]C[C@H](C)N[C@H](C)c1c[nH]nc1C 665296374 409874144 /nfs/dbraw/zinc/87/41/44/409874144.db2.gz RXAIYMCMEQAZLC-JGVFFNPUSA-N 1 0 196.298 0.977 20 0 ACADRO C[C@H](C[NH3+])C(=O)N(C)Cc1ccon1 380189325 409874166 /nfs/dbraw/zinc/87/41/66/409874166.db2.gz HEJDDBNBWLEZSH-SSDOTTSWSA-N 1 0 197.238 0.228 20 0 ACADRO CNC[C@H](C)[NH2+][C@H](C)CCCCO 665295582 409874202 /nfs/dbraw/zinc/87/42/02/409874202.db2.gz GEYAQCZEYCSLHQ-ZJUUUORDSA-N 1 0 188.315 0.735 20 0 ACADRO C[NH2+]C[C@H](C)N[C@@H](COC)C1CC1 665295327 409874234 /nfs/dbraw/zinc/87/42/34/409874234.db2.gz BZSNRSUDBHKLPD-WPRPVWTQSA-N 1 0 186.299 0.609 20 0 ACADRO C[C@H](C[NH3+])CNC(=O)c1cccn1C 380287789 409874235 /nfs/dbraw/zinc/87/42/35/409874235.db2.gz AWWYBJDSHXWIAZ-MRVPVSSYSA-N 1 0 195.266 0.350 20 0 ACADRO C[NH2+]C[C@@H](C)N[C@H]1CCn2ccnc21 665297465 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CC(=O)N1CC[C@@H]([NH2+]CC2CC2)[C@H]1C 985853183 630260199 /nfs/dbraw/zinc/26/01/99/630260199.db2.gz DOPDHPYUWDURDS-LDYMZIIASA-N 1 0 196.294 0.995 20 0 ACADRO CC[NH2+][C@H]1CCN(C(=O)C2CC2)[C@H]1C 985847550 630260291 /nfs/dbraw/zinc/26/02/91/630260291.db2.gz LPBVZOGPIAWBSL-WPRPVWTQSA-N 1 0 196.294 0.995 20 0 ACADRO CC[NH2+][C@@H]1CCN(C(C)=O)[C@@H]1C 985864968 630260342 /nfs/dbraw/zinc/26/03/42/630260342.db2.gz AMCSQZWDHYXSAN-VXNVDRBHSA-N 1 0 170.256 0.605 20 0 ACADRO CC(=O)N1CC[C@@H]([NH2+]CC2CC2)[C@@H]1C 985853174 630260361 /nfs/dbraw/zinc/26/03/61/630260361.db2.gz DOPDHPYUWDURDS-GZMMTYOYSA-N 1 0 196.294 0.995 20 0 ACADRO CC[NH2+][C@@H]1CCN(C(C)=O)[C@H]1C 985864965 630260433 /nfs/dbraw/zinc/26/04/33/630260433.db2.gz AMCSQZWDHYXSAN-IONNQARKSA-N 1 0 170.256 0.605 20 0 ACADRO CC[NH2+][C@H]1CCN(C(C)=O)[C@@H]1C 985864957 630260454 /nfs/dbraw/zinc/26/04/54/630260454.db2.gz AMCSQZWDHYXSAN-APPZFPTMSA-N 1 0 170.256 0.605 20 0 ACADRO CC(=O)N1CC[C@H]([NH2+]CCF)[C@@H]1C 985862259 630260497 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CC[NH2+][C@@H]1CCN(C(=O)C2CC2)[C@@H]1C 985847542 630261431 /nfs/dbraw/zinc/26/14/31/630261431.db2.gz LPBVZOGPIAWBSL-PSASIEDQSA-N 1 0 196.294 0.995 20 0 ACADRO CC(=O)N1CC[C@@H]([NH2+]C(C)C)[C@H]1C 985867506 630261457 /nfs/dbraw/zinc/26/14/57/630261457.db2.gz HHFFHUPPIKSBGD-PSASIEDQSA-N 1 0 184.283 0.994 20 0 ACADRO CC[NH2+][C@@H]1CCN(C(=O)C2CC2)[C@H]1C 985847548 630261474 /nfs/dbraw/zinc/26/14/74/630261474.db2.gz LPBVZOGPIAWBSL-WCBMZHEXSA-N 1 0 196.294 0.995 20 0 ACADRO CNC(=O)C[NH2+][C@H]1CCC[C@H]1C 70830943 524074799 /nfs/dbraw/zinc/07/47/99/524074799.db2.gz OHGIPXFGEBWDAN-SFYZADRCSA-N 1 0 170.256 0.511 20 0 ACADRO CNC(=O)C[NH2+][C@@H]1CC[C@H](C)C1 70643020 524074801 /nfs/dbraw/zinc/07/48/01/524074801.db2.gz QLHYZVBBJVNBFL-JGVFFNPUSA-N 1 0 170.256 0.511 20 0 ACADRO CNC(=O)C[NH2+][C@@H]1CCC[C@H]1C 70830948 524074804 /nfs/dbraw/zinc/07/48/04/524074804.db2.gz OHGIPXFGEBWDAN-HTQZYQBOSA-N 1 0 170.256 0.511 20 0 ACADRO CNC(=O)C[NH2+][C@H]1CCC[C@@H]1C 70830945 524074819 /nfs/dbraw/zinc/07/48/19/524074819.db2.gz OHGIPXFGEBWDAN-YUMQZZPRSA-N 1 0 170.256 0.511 20 0 ACADRO CNC(=O)N1CC[C@H](C)C[C@@H]1C[NH3+] 234329971 524077222 /nfs/dbraw/zinc/07/72/22/524077222.db2.gz IAFYTTPIUOOLOS-JGVFFNPUSA-N 1 0 185.271 0.385 20 0 ACADRO CNC(=O)NCCC1CC[NH+](C)CC1 221244199 524079232 /nfs/dbraw/zinc/07/92/32/524079232.db2.gz ABRZCSFZZRMGJW-UHFFFAOYSA-N 1 0 199.298 0.647 20 0 ACADRO CNC(=O)N[C@@H]1CC[N@@H+]2CCCC[C@H]12 136046683 524079688 /nfs/dbraw/zinc/07/96/88/524079688.db2.gz CFCHAGKOKUHIGR-RKDXNWHRSA-N 1 0 197.282 0.542 20 0 ACADRO C[C@@H]1CCCCN1C(=O)C1C[NH2+]C1 84408081 524089108 /nfs/dbraw/zinc/08/91/08/524089108.db2.gz SZYANYYRHLPTBH-MRVPVSSYSA-N 1 0 182.267 0.607 20 0 ACADRO CN(CC[NH3+])C[C@@H](O)c1ccccc1 54419321 630288600 /nfs/dbraw/zinc/28/86/00/630288600.db2.gz YRVTZKBQNNVYGD-LLVKDONJSA-N 1 0 194.278 0.611 20 0 ACADRO CC/C=C(/C)C(=O)N(C)CC[NH3+] 54417558 630288908 /nfs/dbraw/zinc/28/89/08/630288908.db2.gz MKTUORLCBQOFAX-YVMONPNESA-N 1 0 170.256 0.760 20 0 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186.255 0.956 20 0 ACADRO CC[NH2+]CC(=O)NC[C@@H]1CC1(C)C 226351189 630850589 /nfs/dbraw/zinc/85/05/89/630850589.db2.gz WCTJETIVXGIJFI-QMMMGPOBSA-N 1 0 184.283 0.758 20 0 ACADRO C[NH2+]CCN(C)Cc1cncs1 156980746 630843060 /nfs/dbraw/zinc/84/30/60/630843060.db2.gz NLYHAFGBXUCODJ-UHFFFAOYSA-N 1 0 185.296 0.794 20 0 ACADRO Cc1nccc(SCC[NH3+])n1 82633480 630843077 /nfs/dbraw/zinc/84/30/77/630843077.db2.gz QEMGONMLHBZYRB-UHFFFAOYSA-N 1 0 169.253 0.836 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)c1cccnc1 82577806 630843095 /nfs/dbraw/zinc/84/30/95/630843095.db2.gz MIGOLRBGADGFDS-ZETCQYMHSA-N 1 0 179.223 0.159 20 0 ACADRO CCCN(C)C(=O)N1CCC[C@@H]1C[NH3+] 82638561 630843124 /nfs/dbraw/zinc/84/31/24/630843124.db2.gz IIJMPKOAGRZTIY-SECBINFHSA-N 1 0 199.298 0.871 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)c1cccn1C 82577748 630843511 /nfs/dbraw/zinc/84/35/11/630843511.db2.gz AALGTABVGXYXDK-ZETCQYMHSA-N 1 0 181.239 0.102 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)[C@@H]1CC=CCC1 82577652 630843203 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/nfs/dbraw/zinc/88/11/01/630881101.db2.gz UGZJBAOLTNJDJE-GXSJLCMTSA-N 1 0 194.278 0.821 20 0 ACADRO C[C@@]1(C(=O)N[C@@H]2C=CCC2)CC[NH2+]C1 700505701 630881457 /nfs/dbraw/zinc/88/14/57/630881457.db2.gz UGZJBAOLTNJDJE-MWLCHTKSSA-N 1 0 194.278 0.821 20 0 ACADRO C[C@H](CCNC(=O)C(F)F)[NH+](C)C 700488044 630881508 /nfs/dbraw/zinc/88/15/08/630881508.db2.gz AWIXEIXXJXXXGB-ZCFIWIBFSA-N 1 0 194.225 0.708 20 0 ACADRO C[C@]1(C(=O)N[C@H]2C=CCC2)CC[NH2+]C1 700505703 630881619 /nfs/dbraw/zinc/88/16/19/630881619.db2.gz UGZJBAOLTNJDJE-ONGXEEELSA-N 1 0 194.278 0.821 20 0 ACADRO CC[C@H](O)C[NH2+]C(C)(C)CC(N)=O 230651213 630881653 /nfs/dbraw/zinc/88/16/53/630881653.db2.gz FYIBTWJHAQNEHW-ZETCQYMHSA-N 1 0 188.271 0.001 20 0 ACADRO CNC(=[NH2+])NC[C@H](C)c1nccs1 230579843 630881809 /nfs/dbraw/zinc/88/18/09/630881809.db2.gz KKXXQLMLYDJGFA-LURJTMIESA-N 1 0 198.295 0.990 20 0 ACADRO C[C@@H](CNC(N)=[NH2+])c1nccs1 230579703 630881934 /nfs/dbraw/zinc/88/19/34/630881934.db2.gz IVOGOUXIFPSPDG-YFKPBYRVSA-N 1 0 184.268 0.730 20 0 ACADRO O=C(C[NH2+]C1CC1)N[C@H]1C=CCC1 700504717 630882012 /nfs/dbraw/zinc/88/20/12/630882012.db2.gz HTENVTLVJOCFMV-VIFPVBQESA-N 1 0 180.251 0.573 20 0 ACADRO CCCC[NH2+][C@@H](CC)C(=O)NC 700583892 630882126 /nfs/dbraw/zinc/88/21/26/630882126.db2.gz MCDOCQMHORDZRG-QMMMGPOBSA-N 1 0 172.272 0.901 20 0 ACADRO C[C@H](CNC(N)=[NH2+])c1nccs1 230579741 630882144 /nfs/dbraw/zinc/88/21/44/630882144.db2.gz IVOGOUXIFPSPDG-RXMQYKEDSA-N 1 0 184.268 0.730 20 0 ACADRO CC[C@H](CO)[NH2+]CCc1ccnn1C 230752671 630882841 /nfs/dbraw/zinc/88/28/41/630882841.db2.gz SCDBJEXIFQMJMH-SECBINFHSA-N 1 0 197.282 0.323 20 0 ACADRO CON(C)C(=O)[C@@]1(C)CC[NH2+]C1 62900874 630883948 /nfs/dbraw/zinc/88/39/48/630883948.db2.gz ZMGHIMFGZQIATC-QMMMGPOBSA-N 1 0 172.228 0.006 20 0 ACADRO C[C@]1(C(=O)N[C@@H]2C=CCC2)CC[NH2+]C1 700505699 630882896 /nfs/dbraw/zinc/88/28/96/630882896.db2.gz UGZJBAOLTNJDJE-KOLCDFICSA-N 1 0 194.278 0.821 20 0 ACADRO CCCC[NH2+][C@H](CC)C(=O)NC 700583891 630882870 /nfs/dbraw/zinc/88/28/70/630882870.db2.gz MCDOCQMHORDZRG-MRVPVSSYSA-N 1 0 172.272 0.901 20 0 ACADRO CC[C@H](O)C[NH2+]CCc1ccnn1C 230759538 630882949 /nfs/dbraw/zinc/88/29/49/630882949.db2.gz GYAXPMWMGADYED-JTQLQIEISA-N 1 0 197.282 0.323 20 0 ACADRO CC[C@@H](CO)[NH2+]CCc1ccnn1C 230752668 630883061 /nfs/dbraw/zinc/88/30/61/630883061.db2.gz SCDBJEXIFQMJMH-VIFPVBQESA-N 1 0 197.282 0.323 20 0 ACADRO CCCC[NH2+]CCCOCCO 230784106 630883180 /nfs/dbraw/zinc/88/31/80/630883180.db2.gz RJUXAJCKTABGKG-UHFFFAOYSA-N 1 0 175.272 0.775 20 0 ACADRO C[NH2+]CCN(C)CCc1ccnn1C 230764223 630883701 /nfs/dbraw/zinc/88/37/01/630883701.db2.gz IILJPUPCVFLZCS-UHFFFAOYSA-N 1 0 196.298 0.114 20 0 ACADRO CC[C@@H](O)C[NH2+]CCc1ccnn1C 230759535 630883841 /nfs/dbraw/zinc/88/38/41/630883841.db2.gz GYAXPMWMGADYED-SNVBAGLBSA-N 1 0 197.282 0.323 20 0 ACADRO C[NH2+]CCN(C)CCc1cnn(C)c1 230764227 630883969 /nfs/dbraw/zinc/88/39/69/630883969.db2.gz ZGRNGGOZLZEIJX-UHFFFAOYSA-N 1 0 196.298 0.114 20 0 ACADRO C[C@H]([NH3+])CNC(=O)c1cccnc1F 701099141 630884007 /nfs/dbraw/zinc/88/40/07/630884007.db2.gz UBHUNXVVKVPLTK-LURJTMIESA-N 1 0 197.213 0.298 20 0 ACADRO CC[C@H](CO)[NH2+]CCc1cnn(C)c1 230752661 630884047 /nfs/dbraw/zinc/88/40/47/630884047.db2.gz YNJCQHFBEUYPDL-SNVBAGLBSA-N 1 0 197.282 0.323 20 0 ACADRO C[C@@H]([NH3+])CN(C)C(=O)NCC1CC1 701034633 630884056 /nfs/dbraw/zinc/88/40/56/630884056.db2.gz NZCQTIMBEMCHLL-SSDOTTSWSA-N 1 0 185.271 0.385 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)c1cccc(F)n1 701070726 630884100 /nfs/dbraw/zinc/88/41/00/630884100.db2.gz NGLIBJKARQEYRW-LURJTMIESA-N 1 0 197.213 0.298 20 0 ACADRO CN(CC[NH3+])C(=O)c1cccc(F)n1 701070157 630884127 /nfs/dbraw/zinc/88/41/27/630884127.db2.gz JOCZLTUAVOMTIN-UHFFFAOYSA-N 1 0 197.213 0.251 20 0 ACADRO C[NH2+]CCNC(=O)c1cccnc1F 701099051 630884210 /nfs/dbraw/zinc/88/42/10/630884210.db2.gz SGWRZHBTBQSAGH-UHFFFAOYSA-N 1 0 197.213 0.170 20 0 ACADRO C[C@H]([NH3+])CN(C)C(=O)NCC1CC1 701034635 630884347 /nfs/dbraw/zinc/88/43/47/630884347.db2.gz NZCQTIMBEMCHLL-ZETCQYMHSA-N 1 0 185.271 0.385 20 0 ACADRO C[C@H]([NH3+])CNC(=O)c1cccc(F)n1 701071309 630884370 /nfs/dbraw/zinc/88/43/70/630884370.db2.gz SEDUYMZLUGLCKM-LURJTMIESA-N 1 0 197.213 0.298 20 0 ACADRO COC1CC([NH2+][C@@H](C)CCO)C1 230674548 630884400 /nfs/dbraw/zinc/88/44/00/630884400.db2.gz AXMSCSDTQSJPOW-UEJVZZJDSA-N 1 0 173.256 0.524 20 0 ACADRO C[C@H](C[NH3+])NC(=O)c1cccnc1F 701097530 630884527 /nfs/dbraw/zinc/88/45/27/630884527.db2.gz IQSSZKFHQIAOFB-ZCFIWIBFSA-N 1 0 197.213 0.298 20 0 ACADRO CN(CC[NH3+])C(=O)c1cccnc1F 701099062 630884533 /nfs/dbraw/zinc/88/45/33/630884533.db2.gz SJYGHTZXTOPFDC-UHFFFAOYSA-N 1 0 197.213 0.251 20 0 ACADRO C[C@H](C[NH3+])NC(=O)c1cccc(F)n1 701070729 630884549 /nfs/dbraw/zinc/88/45/49/630884549.db2.gz NGLIBJKARQEYRW-ZCFIWIBFSA-N 1 0 197.213 0.298 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)c1cccnc1F 701099143 630884616 /nfs/dbraw/zinc/88/46/16/630884616.db2.gz UBHUNXVVKVPLTK-ZCFIWIBFSA-N 1 0 197.213 0.298 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)c1cccc(F)n1 701071321 630884622 /nfs/dbraw/zinc/88/46/22/630884622.db2.gz SEDUYMZLUGLCKM-ZCFIWIBFSA-N 1 0 197.213 0.298 20 0 ACADRO C[C@H]1C[C@H]([NH2+][C@H]2C[C@H](CO)C2)CCO1 923004540 630891038 /nfs/dbraw/zinc/89/10/38/630891038.db2.gz VKEHSGREVUHNHI-MMWGEVLESA-N 1 0 199.294 0.914 20 0 ACADRO CCc1ncc(CN2CC[C@H]([NH3+])C2)o1 923280106 630894503 /nfs/dbraw/zinc/89/45/03/630894503.db2.gz FBGULJRIVLGMLB-QMMMGPOBSA-N 1 0 195.266 0.770 20 0 ACADRO CCO[C@H]1CC[N@H+](CC[C@@H](C)O)C1 701665694 630885190 /nfs/dbraw/zinc/88/51/90/630885190.db2.gz JRHQKZIWGAGKNG-ZJUUUORDSA-N 1 0 187.283 0.868 20 0 ACADRO COC1CC([NH2+][C@H](C)CCO)C1 230674554 630885225 /nfs/dbraw/zinc/88/52/25/630885225.db2.gz AXMSCSDTQSJPOW-AFPNSQJFSA-N 1 0 173.256 0.524 20 0 ACADRO CON(C)C(=O)[C@]1(C)CC[NH2+]C1 62900876 630885239 /nfs/dbraw/zinc/88/52/39/630885239.db2.gz ZMGHIMFGZQIATC-MRVPVSSYSA-N 1 0 172.228 0.006 20 0 ACADRO COC[C@H](O)C[NH+]1CCC(F)CC1 701744232 630885382 /nfs/dbraw/zinc/88/53/82/630885382.db2.gz OLWHVGAKEHGOES-SECBINFHSA-N 1 0 191.246 0.428 20 0 ACADRO CNC(=[NH2+])NCC(C)(C)CCOC 230753760 630885455 /nfs/dbraw/zinc/88/54/55/630885455.db2.gz WNADNUQDNNKHIE-UHFFFAOYSA-N 1 0 187.287 0.793 20 0 ACADRO CCO[C@H]1CC[N@H+](C[C@H](O)CC)C1 701664905 630885663 /nfs/dbraw/zinc/88/56/63/630885663.db2.gz CONKEOVRMXZACK-ZJUUUORDSA-N 1 0 187.283 0.868 20 0 ACADRO CC(C)CC1([NH2+]C[C@H](O)CO)CC1 701497676 630885758 /nfs/dbraw/zinc/88/57/58/630885758.db2.gz LDZRVZFRBYXUTF-VIFPVBQESA-N 1 0 187.283 0.508 20 0 ACADRO CC[C@@H](CO)[NH2+]CCc1cnn(C)c1 230752658 630885912 /nfs/dbraw/zinc/88/59/12/630885912.db2.gz YNJCQHFBEUYPDL-JTQLQIEISA-N 1 0 197.282 0.323 20 0 ACADRO CCO[C@H]1CC[N@H+](C[C@@H](C)O)C1 701664985 630885916 /nfs/dbraw/zinc/88/59/16/630885916.db2.gz FKAVZJJKUGAKLF-BDAKNGLRSA-N 1 0 173.256 0.478 20 0 ACADRO CCO[C@H]1CC[N@H+](CCCCO)C1 701668270 630886210 /nfs/dbraw/zinc/88/62/10/630886210.db2.gz UMRWZHLIYHZJEB-JTQLQIEISA-N 1 0 187.283 0.870 20 0 ACADRO COC(C)(C)CC[NH2+]C[C@@H](C)O 231024439 630886291 /nfs/dbraw/zinc/88/62/91/630886291.db2.gz QSOJZBAOENUCJH-MRVPVSSYSA-N 1 0 175.272 0.772 20 0 ACADRO CC[C@@H](CO)[NH2+]CCc1cccnc1 63222281 630886492 /nfs/dbraw/zinc/88/64/92/630886492.db2.gz NVAQIQPZPHVIRF-NSHDSACASA-N 1 0 194.278 0.985 20 0 ACADRO CCO[C@H]1CC[N@H+](C[C@H](C)O)C1 701665070 630886588 /nfs/dbraw/zinc/88/65/88/630886588.db2.gz FKAVZJJKUGAKLF-IUCAKERBSA-N 1 0 173.256 0.478 20 0 ACADRO CCO[C@H]1CC[N@H+](C[C@@H](C)CO)C1 701665743 630886646 /nfs/dbraw/zinc/88/66/46/630886646.db2.gz KFMKLIZWNJQEID-ZJUUUORDSA-N 1 0 187.283 0.726 20 0 ACADRO CC[NH2+]CC(=O)NCCC(F)(F)F 63100939 630886742 /nfs/dbraw/zinc/88/67/42/630886742.db2.gz KQTYGUOPCQDWBH-UHFFFAOYSA-N 1 0 198.188 0.665 20 0 ACADRO C[C@H](CCO)[NH2+]CCc1ccnn1C 231035831 630886796 /nfs/dbraw/zinc/88/67/96/630886796.db2.gz JQXKXJWDZAKDKC-SECBINFHSA-N 1 0 197.282 0.323 20 0 ACADRO CCO[C@H]1CC[N@H+](C[C@@H](O)CC)C1 701664903 630886820 /nfs/dbraw/zinc/88/68/20/630886820.db2.gz CONKEOVRMXZACK-UWVGGRQHSA-N 1 0 187.283 0.868 20 0 ACADRO CCO[C@H]1CC[N@H+](CCC[NH3+])C1 701669120 630886846 /nfs/dbraw/zinc/88/68/46/630886846.db2.gz XNLCUPBWBVIVMN-VIFPVBQESA-N 1 0 172.272 0.446 20 0 ACADRO CCO[C@H]1CCN(C[C@H]2CCC[NH2+]2)C1 701721438 630886989 /nfs/dbraw/zinc/88/69/89/630886989.db2.gz YJVJNLVXKWRDEF-MNOVXSKESA-N 1 0 198.310 0.849 20 0 ACADRO COC[C@@H](O)C[NH+]1CCC(F)CC1 701744233 630887018 /nfs/dbraw/zinc/88/70/18/630887018.db2.gz OLWHVGAKEHGOES-VIFPVBQESA-N 1 0 191.246 0.428 20 0 ACADRO CCNC(=[NH2+])NCCc1nccs1 63135775 630887095 /nfs/dbraw/zinc/88/70/95/630887095.db2.gz VIVPDPJIAAJHLW-UHFFFAOYSA-N 1 0 198.295 0.819 20 0 ACADRO CCO[C@H]1CC[N@H+](C[C@H](C)CO)C1 701665740 630887253 /nfs/dbraw/zinc/88/72/53/630887253.db2.gz KFMKLIZWNJQEID-UWVGGRQHSA-N 1 0 187.283 0.726 20 0 ACADRO CCO[C@H]1CC[N@H+](CC[C@H](C)O)C1 701665691 630887362 /nfs/dbraw/zinc/88/73/62/630887362.db2.gz JRHQKZIWGAGKNG-UWVGGRQHSA-N 1 0 187.283 0.868 20 0 ACADRO CC[C@H](CO)[NH2+]CCc1cccnc1 63222282 630887364 /nfs/dbraw/zinc/88/73/64/630887364.db2.gz NVAQIQPZPHVIRF-LLVKDONJSA-N 1 0 194.278 0.985 20 0 ACADRO [NH3+][C@@H]1C[C@@H]1C(=O)NCCC(F)(F)F 63098582 630887551 /nfs/dbraw/zinc/88/75/51/630887551.db2.gz UPVFTDXOTHPGOK-CRCLSJGQSA-N 1 0 196.172 0.402 20 0 ACADRO CC[C@@H](C(N)=O)[NH+]1CCC(F)CC1 701806470 630887569 /nfs/dbraw/zinc/88/75/69/630887569.db2.gz YYXVIFALPOONAE-QMMMGPOBSA-N 1 0 188.246 0.684 20 0 ACADRO CCO[C@H]1CCN(CC[NH3+])C1 701711640 630887791 /nfs/dbraw/zinc/88/77/91/630887791.db2.gz VVJNRBMYSAFNSG-QMMMGPOBSA-N 1 0 158.245 0.056 20 0 ACADRO CCO[C@H]1CCN(CC(C)(C)[NH3+])C1 701766389 630887858 /nfs/dbraw/zinc/88/78/58/630887858.db2.gz AXSSDKDCTWEJFM-VIFPVBQESA-N 1 0 186.299 0.835 20 0 ACADRO CC[C@H](C(N)=O)[NH+]1CCC(F)CC1 701806469 630887880 /nfs/dbraw/zinc/88/78/80/630887880.db2.gz YYXVIFALPOONAE-MRVPVSSYSA-N 1 0 188.246 0.684 20 0 ACADRO COC(C)(C)CC[NH2+]CCC(N)=O 231024461 630887902 /nfs/dbraw/zinc/88/79/02/630887902.db2.gz QBVLTIUPYDOHGR-UHFFFAOYSA-N 1 0 188.271 0.267 20 0 ACADRO COC(C)(C)CC[NH2+]C[C@H](C)O 231024442 630888313 /nfs/dbraw/zinc/88/83/13/630888313.db2.gz QSOJZBAOENUCJH-QMMMGPOBSA-N 1 0 175.272 0.772 20 0 ACADRO C[C@H]([NH3+])CN(C)CCc1ccnn1C 230899871 630888442 /nfs/dbraw/zinc/88/84/42/630888442.db2.gz NBHWBOUZZYYINE-VIFPVBQESA-N 1 0 196.298 0.242 20 0 ACADRO C[C@H]([NH3+])CN(C)CCc1cnn(C)c1 230899859 630888926 /nfs/dbraw/zinc/88/89/26/630888926.db2.gz KJVFZPKNGFPQLK-VIFPVBQESA-N 1 0 196.298 0.242 20 0 ACADRO CCNC(=[NH2+])NCCc1ccn(C)n1 230910342 630889028 /nfs/dbraw/zinc/88/90/28/630889028.db2.gz SFALVSMXYNMOEN-UHFFFAOYSA-N 1 0 195.270 0.096 20 0 ACADRO CC[NH2+]CC(=O)NCc1ccsc1 63154710 630889172 /nfs/dbraw/zinc/88/91/72/630889172.db2.gz XXKTUVYBJGULDX-UHFFFAOYSA-N 1 0 198.291 0.974 20 0 ACADRO CCNC(=[NH2+])NCCc1ccnn1C 231029952 630889392 /nfs/dbraw/zinc/88/93/92/630889392.db2.gz QLGAXTYXEZILIJ-UHFFFAOYSA-N 1 0 195.270 0.096 20 0 ACADRO C[C@@H]([NH3+])CN(C)CCc1ccnn1C 230899866 630889396 /nfs/dbraw/zinc/88/93/96/630889396.db2.gz 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CRNPKHHKDSPKBZ-RKDXNWHRSA-N 1 0 199.298 0.793 20 0 ACADRO CC[C@](C)(O)c1cn([C@@H](C)C[NH3+])nn1 849151769 630961681 /nfs/dbraw/zinc/96/16/81/630961681.db2.gz YPXTYJSHNWMALA-CBAPKCEASA-N 1 0 198.270 0.415 20 0 ACADRO CCNC(=[NH2+])NC[C@@H]1CCOC[C@@H]1C 849027133 630961691 /nfs/dbraw/zinc/96/16/91/630961691.db2.gz CRNPKHHKDSPKBZ-IUCAKERBSA-N 1 0 199.298 0.793 20 0 ACADRO CC[C@H](O)c1cn(C[C@H](C)[NH3+])nn1 849151224 630961706 /nfs/dbraw/zinc/96/17/06/630961706.db2.gz UJBJHIQLAABKKX-XPUUQOCRSA-N 1 0 184.243 0.069 20 0 ACADRO CC[C@H](O)c1cn([C@H](C)C[NH3+])nn1 849149781 630961710 /nfs/dbraw/zinc/96/17/10/630961710.db2.gz GJUMHKHRTXRLCP-SVRRBLITSA-N 1 0 184.243 0.241 20 0 ACADRO C[NH2+]Cc1cn(C[Si](C)(C)C)nn1 849135748 630961728 /nfs/dbraw/zinc/96/17/28/630961728.db2.gz FLDCRCQCAMLJMI-UHFFFAOYSA-N 1 0 198.346 0.875 20 0 ACADRO C[C@@H]([NH3+])c1cn(-c2ccnn2C)nn1 849151756 630961739 /nfs/dbraw/zinc/96/17/39/630961739.db2.gz YNVUIIXUYCUVEL-ZCFIWIBFSA-N 1 0 192.226 0.021 20 0 ACADRO 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199.294 0.914 20 0 ACADRO Cc1c[nH]c(C[NH2+][C@@H](CO)C2CC2)n1 850137948 630969628 /nfs/dbraw/zinc/96/96/28/630969628.db2.gz VTWUMNDOJWAFRR-VIFPVBQESA-N 1 0 195.266 0.579 20 0 ACADRO Cc1c[nH]c(C[NH2+][C@H](CO)C2CC2)n1 850137941 630970378 /nfs/dbraw/zinc/97/03/78/630970378.db2.gz VTWUMNDOJWAFRR-SECBINFHSA-N 1 0 195.266 0.579 20 0 ACADRO C[C@@H]1CC[C@@H]1[NH2+][C@H]1C[C@H](O)C1 850578258 630972675 /nfs/dbraw/zinc/97/26/75/630972675.db2.gz IQXSAVMDZHKKBM-BGZDPUMWSA-N 1 0 155.241 0.898 20 0 ACADRO C[C@@H](C[C@H]1CCOC1)[NH2+][C@H]1C[C@H](O)C1 850579537 630972734 /nfs/dbraw/zinc/97/27/34/630972734.db2.gz YXURIMIJLKVTNE-VLEAKVRGSA-N 1 0 199.294 0.914 20 0 ACADRO C[C@H]1CC[C@@H]1[NH2+][C@H]1C[C@H](O)C1 850578260 630972957 /nfs/dbraw/zinc/97/29/57/630972957.db2.gz IQXSAVMDZHKKBM-JBDRJPRFSA-N 1 0 155.241 0.898 20 0 ACADRO C[C@@H](CCO)[NH2+][C@H](C)C1(CO)CC1 850517700 630973507 /nfs/dbraw/zinc/97/35/07/630973507.db2.gz ZKEWPGXYDZUDBR-DTWKUNHWSA-N 1 0 187.283 0.508 20 0 ACADRO 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850579536 630974400 /nfs/dbraw/zinc/97/44/00/630974400.db2.gz YXURIMIJLKVTNE-NAKRPEOUSA-N 1 0 199.294 0.914 20 0 ACADRO C[C@@H]([NH2+][C@H]1C[C@H](O)C1)c1ncc[nH]1 850577879 630974408 /nfs/dbraw/zinc/97/44/08/630974408.db2.gz DWPLRDNACVXJEA-BWZBUEFSSA-N 1 0 181.239 0.584 20 0 ACADRO C[C@H](CCO)[NH2+][C@H](C)C1(CO)CC1 850517702 630974434 /nfs/dbraw/zinc/97/44/34/630974434.db2.gz ZKEWPGXYDZUDBR-RKDXNWHRSA-N 1 0 187.283 0.508 20 0 ACADRO C[C@@H]1CC[C@H]1[NH2+][C@H]1C[C@H](O)C1 850578259 630974445 /nfs/dbraw/zinc/97/44/45/630974445.db2.gz IQXSAVMDZHKKBM-FNCVBFRFSA-N 1 0 155.241 0.898 20 0 ACADRO C[C@H]1CC[C@H]1[NH2+][C@H]1C[C@H](O)C1 850578261 630974561 /nfs/dbraw/zinc/97/45/61/630974561.db2.gz IQXSAVMDZHKKBM-XSPKLOCKSA-N 1 0 155.241 0.898 20 0 ACADRO O=C(NC1C[NH2+]C1)OCC(F)(F)F 850582255 630974585 /nfs/dbraw/zinc/97/45/85/630974585.db2.gz NWOHCTOEGKCCOM-UHFFFAOYSA-N 1 0 198.144 0.247 20 0 ACADRO C[C@@H](CC(N)=O)[NH2+][C@H]1C=CCC1 850512131 630974912 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ACADRO C[C@@H](C[NH3+])NC(=O)N[C@H]1C=CCC1 851663982 630979565 /nfs/dbraw/zinc/97/95/65/630979565.db2.gz OMTHKUINJWQVDY-YUMQZZPRSA-N 1 0 183.255 0.351 20 0 ACADRO C[C@@H](CC[NH3+])NC(=O)N[C@@H]1C=CCC1 851663106 630979572 /nfs/dbraw/zinc/97/95/72/630979572.db2.gz SVUIEHVNOVTTCP-DTWKUNHWSA-N 1 0 197.282 0.742 20 0 ACADRO C[C@@H](C[NH3+])NC(=O)N1CC[C@@H]2C[C@@H]2C1 851663929 630979602 /nfs/dbraw/zinc/97/96/02/630979602.db2.gz NIKFHTQABXSEPH-DJLDLDEBSA-N 1 0 197.282 0.385 20 0 ACADRO C[C@@H](C[NH3+])CNC(=O)N[C@H]1C=CCC1 851663012 630979608 /nfs/dbraw/zinc/97/96/08/630979608.db2.gz QRGBSFBVMPELTN-IUCAKERBSA-N 1 0 197.282 0.599 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)N[C@@H]1C=CCC1 851666690 630979626 /nfs/dbraw/zinc/97/96/26/630979626.db2.gz JACLPUHGGMNCHN-HTQZYQBOSA-N 1 0 183.255 0.351 20 0 ACADRO O=C(NCC1C[NH2+]C1)N[C@H]1C=CCC1 851663220 630979664 /nfs/dbraw/zinc/97/96/64/630979664.db2.gz WBEBFKNEVWUNLZ-VIFPVBQESA-N 1 0 195.266 0.224 20 0 ACADRO C[C@@H]([NH3+])CNC(=O)N[C@H]1C=CCC1 851666694 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O[C@@H]1CCC[N@H+](CC2(O)CCCC2)C1 83587623 527670133 /nfs/dbraw/zinc/67/01/33/527670133.db2.gz YTSLGVRAVJSKAB-SNVBAGLBSA-N 1 0 199.294 0.748 20 0 ACADRO O[C@@H]1CC[N@H+](CC2CCC2)C1 83841936 527673333 /nfs/dbraw/zinc/67/33/33/527673333.db2.gz KPKWXXMMGLZKAY-SECBINFHSA-N 1 0 155.241 0.853 20 0 ACADRO