smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NCN1CN[C@@H](CCC[NH3+])CC1=O 214292467 571746833 /nfs/dbraw/zinc/74/68/33/571746833.db2.gz OJHJKYPEBHDDNX-ZETCQYMHSA-N 3 1 186.259 -1.211 10 0 AAAEMP C[NH+]1CCN(CC[C@H](O)C[NH3+])CC1 74278585 571812016 /nfs/dbraw/zinc/81/20/16/571812016.db2.gz NBTXLXRGMXVWEK-VIFPVBQESA-N 2 1 187.287 -1.057 10 0 AAAEMP C[NH+]1CCN(CC[C@@H](O)C[NH3+])CC1 74278588 571812354 /nfs/dbraw/zinc/81/23/54/571812354.db2.gz NBTXLXRGMXVWEK-SECBINFHSA-N 2 1 187.287 -1.057 10 0 AAAEMP CN(C)C(=O)C[NH2+]CC1C[NH2+]C1 710934681 571824385 /nfs/dbraw/zinc/82/43/85/571824385.db2.gz IEOIAYYFBFXEHW-UHFFFAOYSA-N 2 1 171.244 -1.116 10 0 AAAEMP C[NH2+][C@@H](C)[C@H]([NH3+])CO 143869855 571842558 /nfs/dbraw/zinc/84/25/58/571842558.db2.gz PZFPMUQXALRZTC-CRCLSJGQSA-N 2 1 118.180 -1.086 10 0 AAAEMP NC(=O)[C@H]([NH3+])CC[NH3+] 5828683 571851407 /nfs/dbraw/zinc/85/14/07/571851407.db2.gz IWYCJDYCZOVZDK-GSVOUGTGSA-N 2 1 117.152 -1.852 10 0 AAAEMP C[N@@H+](CCCO)CC(=O)NCC[NH3+] 301042631 571855171 /nfs/dbraw/zinc/85/51/71/571855171.db2.gz ZZGYPXSPSQROGI-UHFFFAOYSA-N 2 1 189.259 -1.625 10 0 AAAEMP OCN1CC[NH2+]CC[NH2+]CC1 39081304 571885421 /nfs/dbraw/zinc/88/54/21/571885421.db2.gz RACZBKFPYLSHOV-UHFFFAOYSA-N 2 1 159.233 -1.569 10 0 AAAEMP C[NH2+]C[C@@H](C)C[N@H+]1C[C@H](O)[C@H](O)C1 300058752 571893063 /nfs/dbraw/zinc/89/30/63/571893063.db2.gz HBAWXQAIIZEQAJ-HLTSFMKQSA-N 2 1 188.271 -1.121 10 0 AAAEMP C[NH2+]CCC[C@@H]([NH3+])N(O)N=O 687727475 571894088 /nfs/dbraw/zinc/89/40/88/571894088.db2.gz JRERBNAPQWXLPM-YFKPBYRVSA-N 2 1 163.201 -1.057 10 0 AAAEMP O=C1C[NH2+]C2=CN([C@H]3CC[NH2+]C3)CN12 139175543 571894914 /nfs/dbraw/zinc/89/49/14/571894914.db2.gz HVCHSAMMISUSGW-ZETCQYMHSA-N 2 1 194.238 -1.148 10 0 AAAEMP C[N@@H+](CCO)C[C@H](C[NH3+])CO 39081739 571895061 /nfs/dbraw/zinc/89/50/61/571895061.db2.gz YKROODDDSALRAZ-ZETCQYMHSA-N 2 1 162.233 -1.522 10 0 AAAEMP C[N@@H+](CCO)C[C@@H](C[NH3+])CO 39081737 571895780 /nfs/dbraw/zinc/89/57/80/571895780.db2.gz YKROODDDSALRAZ-SSDOTTSWSA-N 2 1 162.233 -1.522 10 0 AAAEMP C[NH2+]CCC[C@H]([NH3+])N(O)N=O 687727474 571896373 /nfs/dbraw/zinc/89/63/73/571896373.db2.gz JRERBNAPQWXLPM-RXMQYKEDSA-N 2 1 163.201 -1.057 10 0 AAAEMP CN[N+](=O)CC[C@H]([NH3+])C(=O)OC 687727831 571897618 /nfs/dbraw/zinc/89/76/18/571897618.db2.gz PFBMHCOVBLBKBG-YFKPBYRVSA-N 2 1 176.196 -1.210 10 0 AAAEMP C[C@H](C[NH+](C)C)NC[C@H]([NH3+])C(N)=O 235439133 571904018 /nfs/dbraw/zinc/90/40/18/571904018.db2.gz VMPSAAQMHGBUSP-RQJHMYQMSA-N 2 1 188.275 -1.661 10 0 AAAEMP C[C@H](C[NH3+])[NH2+]C[C@@](C)(O)CO 235453640 571911579 /nfs/dbraw/zinc/91/15/79/571911579.db2.gz YAMGTVGWGNBPIJ-RNFRBKRXSA-N 2 1 162.233 -1.334 10 0 AAAEMP C[C@H](C[NH3+])[NH2+]CCNC(N)=O 235451506 571911827 /nfs/dbraw/zinc/91/18/27/571911827.db2.gz NGKIGGLHYIJUBS-RXMQYKEDSA-N 2 1 160.221 -1.409 10 0 AAAEMP C[C@H](C[NH3+])[NH2+]C[C@](C)(O)CO 235454481 571912180 /nfs/dbraw/zinc/91/21/80/571912180.db2.gz YAMGTVGWGNBPIJ-RQJHMYQMSA-N 2 1 162.233 -1.334 10 0 AAAEMP C[C@H](C[NH3+])[NH2+]C(C)(CO)CO 235448665 571912271 /nfs/dbraw/zinc/91/22/71/571912271.db2.gz IWAAHZNPRORWNZ-ZCFIWIBFSA-N 2 1 162.233 -1.334 10 0 AAAEMP C[C@H]([NH3+])C(=O)OCC[NH3+] 39072763 571912701 /nfs/dbraw/zinc/91/27/01/571912701.db2.gz GAMBWEWJQKVRRU-BYPYZUCNSA-N 2 1 132.163 -1.165 10 0 AAAEMP C[C@H](C[NH3+])[NH2+]CCCS(N)(=O)=O 235451084 571913871 /nfs/dbraw/zinc/91/38/71/571913871.db2.gz RGPHGSBYLGXEOT-ZCFIWIBFSA-N 2 1 195.288 -1.398 10 0 AAAEMP C[C@H](CNC[C@@H]([NH3+])C(N)=O)[NH+](C)C 235461312 571915150 /nfs/dbraw/zinc/91/51/50/571915150.db2.gz PQCCSUVMESVJGA-RNFRBKRXSA-N 2 1 188.275 -1.661 10 0 AAAEMP C[C@H](CNC[C@H]([NH3+])C(N)=O)[NH+](C)C 235471847 571918612 /nfs/dbraw/zinc/91/86/12/571918612.db2.gz PQCCSUVMESVJGA-RQJHMYQMSA-N 2 1 188.275 -1.661 10 0 AAAEMP [NH3+]C[C@@H](CO)[NH2+]C[C@H]1[C@@H]2COC[C@H]12 687813820 571941704 /nfs/dbraw/zinc/94/17/04/571941704.db2.gz NHTHKVXLOTVGSQ-XSPKLOCKSA-N 2 1 186.255 -1.212 10 0 AAAEMP [NH3+]C[C@H](CO)[NH2+]C[C@H]1[C@@H]2COC[C@H]12 687813813 571941813 /nfs/dbraw/zinc/94/18/13/571941813.db2.gz NHTHKVXLOTVGSQ-BGZDPUMWSA-N 2 1 186.255 -1.212 10 0 AAAEMP [NH3+][C@@H]1[C@@H](O)C[NH2+][C@@H](CO)[C@@H](O)[C@@H]1O 140042153 571992366 /nfs/dbraw/zinc/99/23/66/571992366.db2.gz AGIQANWEHCBGPU-PAMBMQIZSA-N 2 1 192.215 -3.640 10 0 AAAEMP NC(=[NH2+])NC[C@@H]1C[C@@H]([NH3+])C(=O)O1 14443018 572005065 /nfs/dbraw/zinc/00/50/65/572005065.db2.gz HAGAGWWHXMJXLF-IUYQGCFVSA-N 2 1 172.188 -1.888 10 0 AAAEMP NC(=[NH2+])NCC[C@@H]1C[C@@H]([NH3+])C(=O)O1 14454820 572005578 /nfs/dbraw/zinc/00/55/78/572005578.db2.gz COAPUBTWIYAVKW-RFZPGFLSSA-N 2 1 186.215 -1.498 10 0 AAAEMP C[C@H]1CN([C@@H]2C[NH2+]C[C@@H]2O)CC[N@H+]1C 82524571 572044283 /nfs/dbraw/zinc/04/42/83/572044283.db2.gz CIJHQKVUXZWONK-AEJSXWLSSA-N 2 1 199.298 -1.045 10 0 AAAEMP COC[C@@H](N)C[N@H+](C)CCC(N)=O 82596141 572057826 /nfs/dbraw/zinc/05/78/26/572057826.db2.gz AQZMNIPCQCAMQZ-ZETCQYMHSA-N 2 1 189.259 -1.233 10 0 AAAEMP COC[C@@H](N)C[N@@H+](C)CCC(N)=O 82596141 572057829 /nfs/dbraw/zinc/05/78/29/572057829.db2.gz AQZMNIPCQCAMQZ-ZETCQYMHSA-N 2 1 189.259 -1.233 10 0 AAAEMP COC[C@H](N)C[N@H+](C)CCC(N)=O 82596142 572058626 /nfs/dbraw/zinc/05/86/26/572058626.db2.gz AQZMNIPCQCAMQZ-SSDOTTSWSA-N 2 1 189.259 -1.233 10 0 AAAEMP COC[C@H](N)C[N@@H+](C)CCC(N)=O 82596142 572058627 /nfs/dbraw/zinc/05/86/27/572058627.db2.gz AQZMNIPCQCAMQZ-SSDOTTSWSA-N 2 1 189.259 -1.233 10 0 AAAEMP CN1C(=O)C[C@H]([NH2+]CCC[NH3+])C1=O 36850794 572068745 /nfs/dbraw/zinc/06/87/45/572068745.db2.gz PTDYSVCZAQSNIJ-LURJTMIESA-N 2 1 185.227 -1.318 10 0 AAAEMP C[C@@H](C[NH+](C)C)NC[C@@H]([NH3+])C(N)=O 235107989 572074238 /nfs/dbraw/zinc/07/42/38/572074238.db2.gz VMPSAAQMHGBUSP-NKWVEPMBSA-N 2 1 188.275 -1.661 10 0 AAAEMP C[NH+]1CCNCC[NH2+]CCNCC1 34496406 572086981 /nfs/dbraw/zinc/08/69/81/572086981.db2.gz IEAPQKXYYBULMH-UHFFFAOYSA-N 2 1 186.303 -1.299 10 0 AAAEMP C[C@@H](C[NH3+])[NH2+]CCCS(N)(=O)=O 235129974 572098389 /nfs/dbraw/zinc/09/83/89/572098389.db2.gz RGPHGSBYLGXEOT-LURJTMIESA-N 2 1 195.288 -1.398 10 0 AAAEMP C[C@@H](C[NH3+])[NH2+]C(C)(CO)CO 235124049 572090125 /nfs/dbraw/zinc/09/01/25/572090125.db2.gz IWAAHZNPRORWNZ-LURJTMIESA-N 2 1 162.233 -1.334 10 0 AAAEMP C[N@H+]1C[C@@H]2[C@@H](N)[NH+]=C(N)N[C@@H]2C1(C)C 17023381 572091397 /nfs/dbraw/zinc/09/13/97/572091397.db2.gz KDNBZCWCBFGCLL-ACZMJKKPSA-N 2 1 197.286 -1.102 10 0 AAAEMP [NH3+][C@H]1[C@H](O)C[NH2+][C@@H](CO)[C@@H](O)[C@@H]1O 34565939 572093861 /nfs/dbraw/zinc/09/38/61/572093861.db2.gz AGIQANWEHCBGPU-PJEQPVAWSA-N 2 1 192.215 -3.640 10 0 AAAEMP [NH3+]CCCN1CCNCC[NH2+]CC1 34596845 572098754 /nfs/dbraw/zinc/09/87/54/572098754.db2.gz XIFWQAAKPXCRIX-UHFFFAOYSA-N 2 1 186.303 -1.170 10 0 AAAEMP C[C@@H](C[NH3+])[NH2+]CCNC(N)=O 235131146 572100368 /nfs/dbraw/zinc/10/03/68/572100368.db2.gz NGKIGGLHYIJUBS-YFKPBYRVSA-N 2 1 160.221 -1.409 10 0 AAAEMP C[C@@H](C[NH3+])[NH2+]CCOCCO 235131559 572101039 /nfs/dbraw/zinc/10/10/39/572101039.db2.gz DNGQZSPIUDGEAH-ZETCQYMHSA-N 2 1 162.233 -1.068 10 0 AAAEMP C[C@@H](C[NH3+])[NH2+]C[C@](C)(O)CO 235136680 572103026 /nfs/dbraw/zinc/10/30/26/572103026.db2.gz YAMGTVGWGNBPIJ-BQBZGAKWSA-N 2 1 162.233 -1.334 10 0 AAAEMP NC(=O)[C@H]1CC[N@@H+](C[C@@H](O)C[NH3+])C1 300351975 572135956 /nfs/dbraw/zinc/13/59/56/572135956.db2.gz GFRHRTJPFOIFEY-BQBZGAKWSA-N 2 1 187.243 -1.887 10 0 AAAEMP NC(=O)[C@H]1CC[N@@H+](C[C@H](O)C[NH3+])C1 300351976 572136902 /nfs/dbraw/zinc/13/69/02/572136902.db2.gz GFRHRTJPFOIFEY-NKWVEPMBSA-N 2 1 187.243 -1.887 10 0 AAAEMP C[C@@H](CNC[C@@H]([NH3+])C(N)=O)[NH+](C)C 235153273 572143252 /nfs/dbraw/zinc/14/32/52/572143252.db2.gz PQCCSUVMESVJGA-NKWVEPMBSA-N 2 1 188.275 -1.661 10 0 AAAEMP NC(=O)[C@@H]([NH3+])CC[NH3+] 78214449 572197198 /nfs/dbraw/zinc/19/71/98/572197198.db2.gz IWYCJDYCZOVZDK-VKHMYHEASA-N 2 1 117.152 -1.852 10 0 AAAEMP C[NH2+]CCN1CC[N@@H+](C)C[C@H]1CO 249857114 572190708 /nfs/dbraw/zinc/19/07/08/572190708.db2.gz RYTINEARGOBTCI-VIFPVBQESA-N 2 1 187.287 -1.186 10 0 AAAEMP C[NH2+]Cc1nnc([C@H](O)C[NH3+])o1 393354070 572208433 /nfs/dbraw/zinc/20/84/33/572208433.db2.gz HROGKSWRFZLEHO-SCSAIBSYSA-N 2 1 172.188 -1.219 10 0 AAAEMP C[N@@H+](CCOCC[NH3+])C[C@@H](O)CO 300991192 572228945 /nfs/dbraw/zinc/22/89/45/572228945.db2.gz GABPGBZGPBDWNN-MRVPVSSYSA-N 2 1 192.259 -1.753 10 0 AAAEMP C[NH2+]CCC[NH+]1C[C@@H](O)[C@H](O)C1 234392696 572238208 /nfs/dbraw/zinc/23/82/08/572238208.db2.gz WVLNWRPBACLRRR-HTQZYQBOSA-N 2 1 174.244 -1.367 10 0 AAAEMP [NH3+]C[C@@H](O)C[NH+](CCO)CCO 238624700 572334036 /nfs/dbraw/zinc/33/40/36/572334036.db2.gz BTEMZCGPKVYDJO-SSDOTTSWSA-N 2 1 178.232 -2.407 10 0 AAAEMP C[NH+](C)C[C@H]1C[NH+]=C(N)N1 196619349 572347509 /nfs/dbraw/zinc/34/75/09/572347509.db2.gz WBJMQDDJJVECTD-RXMQYKEDSA-N 2 1 142.206 -1.166 10 0 AAAEMP OCC[NH2+]C[C@@H]1CC[N@@H+](CCO)C1 76470280 572347572 /nfs/dbraw/zinc/34/75/72/572347572.db2.gz ZEMYPAASGWZIFM-VIFPVBQESA-N 2 1 188.271 -1.118 10 0 AAAEMP OCC[NH2+]C[C@H]1CC[N@@H+](CCO)C1 76470282 572347644 /nfs/dbraw/zinc/34/76/44/572347644.db2.gz ZEMYPAASGWZIFM-SECBINFHSA-N 2 1 188.271 -1.118 10 0 AAAEMP C[N@H+]1C[C@@H](O)[C@H](C[NH3+])C1 76572853 572352840 /nfs/dbraw/zinc/35/28/40/572352840.db2.gz OJAVTLNJMDXPOK-PHDIDXHHSA-N 2 1 130.191 -1.132 10 0 AAAEMP C[N@H+]1C[C@@H](O)[C@@H](C[NH3+])C1 76572850 572352898 /nfs/dbraw/zinc/35/28/98/572352898.db2.gz OJAVTLNJMDXPOK-NTSWFWBYSA-N 2 1 130.191 -1.132 10 0 AAAEMP C[N@@H+]1CCO[C@@H]([C@H](O)C[NH3+])C1 76593707 572365413 /nfs/dbraw/zinc/36/54/13/572365413.db2.gz NOXUUXFIQHKDBN-RNFRBKRXSA-N 2 1 160.217 -1.363 10 0 AAAEMP C[N@H+]1CCO[C@@H]([C@H](O)C[NH3+])C1 76593707 572365418 /nfs/dbraw/zinc/36/54/18/572365418.db2.gz NOXUUXFIQHKDBN-RNFRBKRXSA-N 2 1 160.217 -1.363 10 0 AAAEMP C[N@@H+]1CCO[C@H]([C@H](O)C[NH3+])C1 76593704 572366295 /nfs/dbraw/zinc/36/62/95/572366295.db2.gz NOXUUXFIQHKDBN-RQJHMYQMSA-N 2 1 160.217 -1.363 10 0 AAAEMP C[N@H+]1CCO[C@H]([C@H](O)C[NH3+])C1 76593704 572366300 /nfs/dbraw/zinc/36/63/00/572366300.db2.gz NOXUUXFIQHKDBN-RQJHMYQMSA-N 2 1 160.217 -1.363 10 0 AAAEMP CN1CCN(C)[C@H](C(=O)CN)C1 76598698 572383003 /nfs/dbraw/zinc/38/30/03/572383003.db2.gz NHJNJZJPMWCTBP-ZETCQYMHSA-N 2 1 171.244 -1.240 10 0 AAAEMP CN1CC[N@@H+](C)C[C@H]1[C@H](O)C[NH3+] 76599938 572389406 /nfs/dbraw/zinc/38/94/06/572389406.db2.gz ZTAUPKZNDFSXKH-JGVFFNPUSA-N 2 1 173.260 -1.448 10 0 AAAEMP [NH3+]C[C@H]([NH2+]CCO)[C@@H]1CCOC1 83758377 572394616 /nfs/dbraw/zinc/39/46/16/572394616.db2.gz XLSYNWZXIZWVGZ-SFYZADRCSA-N 2 1 174.244 -1.068 10 0 AAAEMP [NH3+]C[C@@H]([NH2+]CCO)[C@@H]1CCOC1 83758375 572395031 /nfs/dbraw/zinc/39/50/31/572395031.db2.gz XLSYNWZXIZWVGZ-HTQZYQBOSA-N 2 1 174.244 -1.068 10 0 AAAEMP [NH3+]C[C@@H]([NH2+]CCO)[C@H]1CCOC1 83758376 572396101 /nfs/dbraw/zinc/39/61/01/572396101.db2.gz XLSYNWZXIZWVGZ-JGVFFNPUSA-N 2 1 174.244 -1.068 10 0 AAAEMP CN1CC[N@@H+](C)[C@H](C[C@H](O)C[NH3+])C1 76632681 572424136 /nfs/dbraw/zinc/42/41/36/572424136.db2.gz NRVULIQPRCMTSE-BDAKNGLRSA-N 2 1 187.287 -1.058 10 0 AAAEMP CN1CC[N@H+](C)C[C@H]1C[C@H](O)C[NH3+] 76632681 572424139 /nfs/dbraw/zinc/42/41/39/572424139.db2.gz NRVULIQPRCMTSE-BDAKNGLRSA-N 2 1 187.287 -1.058 10 0 AAAEMP CN1CC[N@@H+](C)C[C@H]1C[C@H](O)C[NH3+] 76632681 572424144 /nfs/dbraw/zinc/42/41/44/572424144.db2.gz NRVULIQPRCMTSE-BDAKNGLRSA-N 2 1 187.287 -1.058 10 0 AAAEMP [NH3+]C[C@@H]1OCC[N@@H+]2C[C@H](O)C[C@@H]12 687824095 572425705 /nfs/dbraw/zinc/42/57/05/572425705.db2.gz XFYSSPHRMOXOJK-CSMHCCOUSA-N 2 1 172.228 -1.221 10 0 AAAEMP [NH3+]C[C@@H]1OCC[N@H+]2C[C@H](O)C[C@@H]12 687824095 572425707 /nfs/dbraw/zinc/42/57/07/572425707.db2.gz XFYSSPHRMOXOJK-CSMHCCOUSA-N 2 1 172.228 -1.221 10 0 AAAEMP [NH3+]C[C@@H]1OCC[N@@H+]2C[C@@H](O)C[C@@H]12 687824096 572426517 /nfs/dbraw/zinc/42/65/17/572426517.db2.gz XFYSSPHRMOXOJK-FXQIFTODSA-N 2 1 172.228 -1.221 10 0 AAAEMP [NH3+]C[C@@H]1OCC[N@H+]2C[C@@H](O)C[C@@H]12 687824096 572426519 /nfs/dbraw/zinc/42/65/19/572426519.db2.gz 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AAAEMP CN(C[C@@H]([NH3+])CO)[C@@H]1CC[N@@H+](C)C1 258976881 573868415 /nfs/dbraw/zinc/86/84/15/573868415.db2.gz LUUPIDLZCHSJBE-RKDXNWHRSA-N 2 1 187.287 -1.058 10 0 AAAEMP CN(C[C@H]([NH3+])CO)[C@H]1CC[N@@H+](C)C1 258976878 573868892 /nfs/dbraw/zinc/86/88/92/573868892.db2.gz LUUPIDLZCHSJBE-IUCAKERBSA-N 2 1 187.287 -1.058 10 0 AAAEMP CN1CC[N@@H+](C)C[C@H]1CNC1C[NH2+]C1 84418861 573879068 /nfs/dbraw/zinc/87/90/68/573879068.db2.gz XROFMYORNQRKRS-SNVBAGLBSA-N 2 1 198.314 -1.206 10 0 AAAEMP NC(=O)NC1C[C@@H]([NH3+])[C@H]([NH3+])C1 238563288 573894079 /nfs/dbraw/zinc/89/40/79/573894079.db2.gz HNMYKIKCNKZACD-RFZPGFLSSA-N 2 1 158.205 -1.528 10 0 AAAEMP [NH3+]C[C@@H]1C[NH2+][C@H](CO)[C@@H](O)[C@@H]1O 238563750 573894589 /nfs/dbraw/zinc/89/45/89/573894589.db2.gz DFBZUFPDYASXGE-DBRKOABJSA-N 2 1 176.216 -2.753 10 0 AAAEMP [NH3+]CNS(=O)(=O)N1CC[NH2+]CC1 257905535 573936368 /nfs/dbraw/zinc/93/63/68/573936368.db2.gz IFMMZSLUJWCTMB-UHFFFAOYSA-N 2 1 194.260 -2.358 10 0 AAAEMP 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/nfs/dbraw/zinc/99/89/56/573998956.db2.gz RSWCGTGRMJVGRC-UHFFFAOYSA-N 2 1 186.259 -1.516 10 0 AAAEMP C[NH+]1CCN(NC(=O)CC[NH3+])CC1 82256125 573999329 /nfs/dbraw/zinc/99/93/29/573999329.db2.gz ASJSCXXNNLNQTA-UHFFFAOYSA-N 2 1 186.259 -1.386 10 0 AAAEMP [NH3+]Cc1nc(CN[C@@H]2CC[NH2+]C2)no1 393605895 574024535 /nfs/dbraw/zinc/02/45/35/574024535.db2.gz MCLBWIMCIAAHNX-ZCFIWIBFSA-N 2 1 197.242 -1.020 10 0 AAAEMP C[N@H+]1CC[C@H]([C@@H](N)[C@@H](O)C[NH3+])C1 259279541 574026002 /nfs/dbraw/zinc/02/60/02/574026002.db2.gz HHYYJJOFZMYFIT-BIIVOSGPSA-N 2 1 173.260 -1.415 10 0 AAAEMP C[N@@H+]1CC[C@H]([C@@H]([NH3+])[C@@H](O)C[NH3+])C1 259279541 574026005 /nfs/dbraw/zinc/02/60/05/574026005.db2.gz HHYYJJOFZMYFIT-BIIVOSGPSA-N 3 1 173.260 -1.415 10 0 AAAEMP C[N@H+]1CC[C@H]([C@@H]([NH3+])[C@@H](O)C[NH3+])C1 259279541 574026008 /nfs/dbraw/zinc/02/60/08/574026008.db2.gz HHYYJJOFZMYFIT-BIIVOSGPSA-N 3 1 173.260 -1.415 10 0 AAAEMP OCC[NH+]1CC(N2CC[NH2+]CC2)C1 85280006 574026809 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574027240 /nfs/dbraw/zinc/02/72/40/574027240.db2.gz HHYYJJOFZMYFIT-FXQIFTODSA-N 3 1 173.260 -1.415 10 0 AAAEMP C[N@H+]1CCC[C@H]([C@H](N)[C@H](O)C[NH3+])C1 259300172 574047404 /nfs/dbraw/zinc/04/74/04/574047404.db2.gz IBMWGSFQBRMGGT-YIZRAAEISA-N 2 1 187.287 -1.025 10 0 AAAEMP O=C([C@H]1COCC[NH2+]1)N1CC[NH2+]CC1 83872473 486846315 /nfs/dbraw/zinc/84/63/15/486846315.db2.gz BDHYIRMLRZJELU-MRVPVSSYSA-N 2 1 199.254 -1.593 10 0 AAAEMP O=C([C@@H]1COCC[NH2+]1)N1CC[NH2+]CC1 83872471 486846521 /nfs/dbraw/zinc/84/65/21/486846521.db2.gz BDHYIRMLRZJELU-QMMMGPOBSA-N 2 1 199.254 -1.593 10 0 AAAEMP [NH3+][C@H]1C[NH2+]CC12COC2 224940380 582491218 /nfs/dbraw/zinc/49/12/18/582491218.db2.gz YXMFSCZBFPTGOP-YFKPBYRVSA-N 2 1 128.175 -1.067 10 0 AAAEMP [NH3+][C@@H]1C[NH2+]CC12COC2 224940418 582668161 /nfs/dbraw/zinc/66/81/61/582668161.db2.gz YXMFSCZBFPTGOP-RXMQYKEDSA-N 2 1 128.175 -1.067 10 0 AAAEMP [NH3+][C@H]1CC(O)C[C@@H]1[NH3+] 196085232 582713726 /nfs/dbraw/zinc/71/37/26/582713726.db2.gz 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CN(C[C@@H]([NH3+])CN)[C@H]1CC[N@H+](C)C1 258915417 573760664 /nfs/dbraw/zinc/76/06/64/573760664.db2.gz IMEKKNZOCWLLBE-IUCAKERBSA-N 2 1 186.303 -1.092 10 0 AAAEMP CN(C[C@@H]([NH3+])CN)[C@H]1CC[N@@H+](C)C1 258915417 573760667 /nfs/dbraw/zinc/76/06/67/573760667.db2.gz IMEKKNZOCWLLBE-IUCAKERBSA-N 3 1 186.303 -1.092 10 0 AAAEMP CN(C[C@@H](N)C[NH3+])[C@H]1CC[N@@H+](C)C1 258915417 573760659 /nfs/dbraw/zinc/76/06/59/573760659.db2.gz IMEKKNZOCWLLBE-IUCAKERBSA-N 2 1 186.303 -1.092 10 0 AAAEMP C[C@@H]([NH2+][C@@H]1COC[C@H]1O)C1C[NH2+]C1 686255245 573763768 /nfs/dbraw/zinc/76/37/68/573763768.db2.gz FKDCSJUTEAMTSO-FTLITQJKSA-N 2 1 186.255 -1.056 10 0 AAAEMP C[C@H]([NH2+][C@H]1COC[C@@H]1O)C1C[NH2+]C1 686255247 573764216 /nfs/dbraw/zinc/76/42/16/573764216.db2.gz FKDCSJUTEAMTSO-XVYDVKMFSA-N 2 1 186.255 -1.056 10 0 AAAEMP C[N@H+]1CC[C@@H](NC[C@H](N)C[NH3+])C1 259178337 573767936 /nfs/dbraw/zinc/76/79/36/573767936.db2.gz WBLYINRLTDVSIC-HTQZYQBOSA-N 2 1 172.276 -1.434 10 0 AAAEMP CN[C@H]([C@H]([NH3+])CO)[C@H]1CC[N@@H+](C)C1 259177492 573770792 /nfs/dbraw/zinc/77/07/92/573770792.db2.gz DNNAZFZKSKIOKS-YIZRAAEISA-N 2 1 187.287 -1.154 10 0 AAAEMP C[NH2+]CN1CC[NH2+][C@@H](C)C1=O 258132440 573803012 /nfs/dbraw/zinc/80/30/12/573803012.db2.gz MIEUPTZPYYFXLL-LURJTMIESA-N 2 1 157.217 -1.016 10 0 AAAEMP C[N@H+]1CC[C@@H](CNC[C@@H]([NH3+])CO)C1 258961152 573811671 /nfs/dbraw/zinc/81/16/71/573811671.db2.gz KZMPVPHDULEGRL-DTWKUNHWSA-N 2 1 187.287 -1.153 10 0 AAAEMP C[NH+](C)CCNC[C@H]([NH3+])CN 258963861 573824850 /nfs/dbraw/zinc/82/48/50/573824850.db2.gz MVCJSCWJIZDKKC-SSDOTTSWSA-N 3 1 160.265 -1.576 10 0 AAAEMP NC(=O)C[C@@H]([NH3+])C(=O)NCCC[NH3+] 41067078 573829613 /nfs/dbraw/zinc/82/96/13/573829613.db2.gz AAVXAPRWHXKSMI-RXMQYKEDSA-N 2 1 188.231 -2.346 10 0 AAAEMP COC(=O)[C@H]1C[NH+]=C(C2C[NH2+]C2)N1 257887282 573844285 /nfs/dbraw/zinc/84/42/85/573844285.db2.gz MUBHDJBTVRQNCQ-ZCFIWIBFSA-N 2 1 183.211 -1.251 10 0 AAAEMP [NH3+]CC(=O)NCc1nc(C[NH3+])no1 393652974 573846051 /nfs/dbraw/zinc/84/60/51/573846051.db2.gz AQIVHTZXAHMWPQ-UHFFFAOYSA-N 2 1 185.187 -1.897 10 0 AAAEMP C[C@H]([NH3+])COC(=O)C[NH3+] 79567695 573857528 /nfs/dbraw/zinc/85/75/28/573857528.db2.gz UTLITCNSWDFSHE-BYPYZUCNSA-N 2 1 132.163 -1.165 10 0 AAAEMP C[N@H+](CCO)CC(=O)NCC[NH3+] 40605663 573875414 /nfs/dbraw/zinc/87/54/14/573875414.db2.gz OVGVIEJZRRKEAI-UHFFFAOYSA-N 2 1 175.232 -2.015 10 0 AAAEMP C[N@@H+](CCO)CC(=O)NCC[NH3+] 40605663 573875420 /nfs/dbraw/zinc/87/54/20/573875420.db2.gz OVGVIEJZRRKEAI-UHFFFAOYSA-N 2 1 175.232 -2.015 10 0 AAAEMP COC(=O)[C@@H]([NH3+])[C@H](O)CCC[NH3+] 238371031 573880600 /nfs/dbraw/zinc/88/06/00/573880600.db2.gz SUGTVSJYNBOVHX-RITPCOANSA-N 2 1 176.216 -1.414 10 0 AAAEMP COCCC[NH2+]C[C@H]([NH3+])CO 259016430 573933407 /nfs/dbraw/zinc/93/34/07/573933407.db2.gz RUSOMWSSFRFSCV-ZETCQYMHSA-N 2 1 162.233 -1.068 10 0 AAAEMP [NH3+]CC1C[NH+](CCO)C1 84988100 573938990 /nfs/dbraw/zinc/93/89/90/573938990.db2.gz CPNIEPCZBAMNHQ-UHFFFAOYSA-N 2 1 130.191 -1.131 10 0 AAAEMP [NH3+]C[C@H]1CC[N@H+](C(CO)CO)C1 238557358 573957470 /nfs/dbraw/zinc/95/74/70/573957470.db2.gz FOGWSGZELKWJRX-SSDOTTSWSA-N 2 1 174.244 -1.380 10 0 AAAEMP C[C@H]([NH3+])C(=O)NN1CC[NH+](C)CC1 82255752 573993160 /nfs/dbraw/zinc/99/31/60/573993160.db2.gz CLEHUCVONYNABY-ZETCQYMHSA-N 2 1 186.259 -1.388 10 0 AAAEMP C[C@@H]([NH2+]C1CC([NH3+])C1)C(N)=O 87651351 573994008 /nfs/dbraw/zinc/99/40/08/573994008.db2.gz KHHKYWKSCMNWRH-IISSFJTQSA-N 2 1 157.217 -1.061 10 0 AAAEMP C[C@@H]([NH3+])C(=O)NN1CC[NH+](C)CC1 82255753 573993540 /nfs/dbraw/zinc/99/35/40/573993540.db2.gz CLEHUCVONYNABY-SSDOTTSWSA-N 2 1 186.259 -1.388 10 0 AAAEMP CNC(=O)C[NH2+]C1CC([NH3+])C1 87651321 573993774 /nfs/dbraw/zinc/99/37/74/573993774.db2.gz GBOHWELNAMUGCO-UHFFFAOYSA-N 2 1 157.217 -1.188 10 0 AAAEMP [NH3+]C1CC([NH2+][C@@H]2CCC(=O)NC2=O)C1 87652112 573994590 /nfs/dbraw/zinc/99/45/90/573994590.db2.gz IGVDEXLLXWSPQF-KPGICGJXSA-N 2 1 197.238 -1.129 10 0 AAAEMP NC(=O)[C@@H](N)C[N@H+]1CC[C@H](C[NH3+])C1 127930924 573997984 /nfs/dbraw/zinc/99/79/84/573997984.db2.gz VQUHPCCAHSUVPX-RQJHMYQMSA-N 2 1 186.259 -1.920 10 0 AAAEMP C[N@H+]1CC[C@H]([C@@H](N)[C@H](O)C[NH3+])C1 259279546 574025491 /nfs/dbraw/zinc/02/54/91/574025491.db2.gz HHYYJJOFZMYFIT-XLPZGREQSA-N 2 1 173.260 -1.415 10 0 AAAEMP C[N@@H+]1CC[C@H]([C@@H]([NH3+])[C@H](O)C[NH3+])C1 259279546 574025494 /nfs/dbraw/zinc/02/54/94/574025494.db2.gz HHYYJJOFZMYFIT-XLPZGREQSA-N 3 1 173.260 -1.415 10 0 AAAEMP C[N@H+]1CC[C@H]([C@@H]([NH3+])[C@H](O)C[NH3+])C1 259279546 574025497 /nfs/dbraw/zinc/02/54/97/574025497.db2.gz HHYYJJOFZMYFIT-XLPZGREQSA-N 3 1 173.260 -1.415 10 0 AAAEMP C[N@H+]1CCC[C@H]([C@@H](N)[C@H](O)C[NH3+])C1 259300166 574047688 /nfs/dbraw/zinc/04/76/88/574047688.db2.gz IBMWGSFQBRMGGT-DJLDLDEBSA-N 2 1 187.287 -1.025 10 0 AAAEMP C[N@H+]1CCC[C@H]([C@H](N)[C@@H](O)C[NH3+])C1 259300162 574047943 /nfs/dbraw/zinc/04/79/43/574047943.db2.gz IBMWGSFQBRMGGT-CIUDSAMLSA-N 2 1 187.287 -1.025 10 0 AAAEMP C[N@H+]1CCC[C@H]([C@@H](N)[C@@H](O)C[NH3+])C1 259300169 574047953 /nfs/dbraw/zinc/04/79/53/574047953.db2.gz IBMWGSFQBRMGGT-XHNCKOQMSA-N 2 1 187.287 -1.025 10 0 AAAEMP Cc1[nH]c2n[n+](C)nn2c1C(=O)C[NH3+] 74246980 1423232650 /nfs/dbraw/zinc/23/26/50/1423232650.db2.gz KXVYKRLTFRSZAC-UHFFFAOYSA-O 2 1 195.206 -1.668 10 0 AAAEMP [NH3+][C@@H]1C[NH2+][C@@H]2COC[C@H]12 1239318187 764763613 /nfs/dbraw/zinc/76/36/13/764763613.db2.gz OJGVXVFHQHDUOP-HSUXUTPPSA-N 2 1 128.175 -1.068 10 0 AAAEMP NC(=O)CN1CC[NH2+]CC[NH2+]CC1 138628844 1169198266 /nfs/dbraw/zinc/19/82/66/1169198266.db2.gz UHXNZIVRNXDVIZ-UHFFFAOYSA-N 2 1 186.259 -2.034 10 0 AAAEMP [NH3+]CCC[NH2+][C@@H]1CNOC1 703376949 673983498 /nfs/dbraw/zinc/98/34/98/673983498.db2.gz CMVKKDRLDARZAT-ZCFIWIBFSA-N 2 1 145.206 -1.172 10 0 AAAEMP [NH3+]CCC[NH2+][C@H]1CNOC1 703376947 673983508 /nfs/dbraw/zinc/98/35/08/673983508.db2.gz CMVKKDRLDARZAT-LURJTMIESA-N 2 1 145.206 -1.172 10 0 AAAEMP C[N@@H+](CCC[NH3+])CCn1cnnn1 712575368 674012068 /nfs/dbraw/zinc/01/20/68/674012068.db2.gz IYUGABZVFGWXPE-UHFFFAOYSA-N 2 1 184.247 -1.046 10 0 AAAEMP C[N@H+](CCO)C[C@]1(O)CC[NH2+]C1 157139170 1169258863 /nfs/dbraw/zinc/25/88/63/1169258863.db2.gz LVQZSEBWTLQBFH-QMMMGPOBSA-N 2 1 174.244 -1.365 10 0 AAAEMP C[N@@H+](CCO)C[C@]1(O)CC[NH2+]C1 157139170 1169258869 /nfs/dbraw/zinc/25/88/69/1169258869.db2.gz LVQZSEBWTLQBFH-QMMMGPOBSA-N 2 1 174.244 -1.365 10 0 AAAEMP C[N@H+](CCO)C[C@@]1(O)CC[NH2+]C1 157139326 1169259046 /nfs/dbraw/zinc/25/90/46/1169259046.db2.gz LVQZSEBWTLQBFH-MRVPVSSYSA-N 2 1 174.244 -1.365 10 0 AAAEMP C[N@@H+](CCO)C[C@@]1(O)CC[NH2+]C1 157139326 1169259051 /nfs/dbraw/zinc/25/90/51/1169259051.db2.gz LVQZSEBWTLQBFH-MRVPVSSYSA-N 2 1 174.244 -1.365 10 0 AAAEMP [NH3+]CCNC(=O)[C@@H]([NH3+])Cc1c[nH]cn1 204997993 1169315835 /nfs/dbraw/zinc/31/58/35/1169315835.db2.gz GRBXNFMCYKGARF-ZETCQYMHSA-N 2 1 197.242 -1.646 10 0 AAAEMP [NH3+]CCNC(=O)[C@H]([NH3+])Cc1c[nH]cn1 220015422 1169348382 /nfs/dbraw/zinc/34/83/82/1169348382.db2.gz GRBXNFMCYKGARF-SSDOTTSWSA-N 2 1 197.242 -1.646 10 0 AAAEMP C[N@@H+]1CCO[C@@H](C(=O)NCC[NH3+])C1 306685137 1169487166 /nfs/dbraw/zinc/48/71/66/1169487166.db2.gz DRGMBFCHIOVDKP-SSDOTTSWSA-N 2 1 187.243 -1.608 10 0 AAAEMP C[N@H+]1CCO[C@@H](C(=O)NCC[NH3+])C1 306685137 1169487169 /nfs/dbraw/zinc/48/71/69/1169487169.db2.gz DRGMBFCHIOVDKP-SSDOTTSWSA-N 2 1 187.243 -1.608 10 0 AAAEMP C[N@@H+]1CCO[C@H](C(=O)NCC[NH3+])C1 306685140 1169487886 /nfs/dbraw/zinc/48/78/86/1169487886.db2.gz DRGMBFCHIOVDKP-ZETCQYMHSA-N 2 1 187.243 -1.608 10 0 AAAEMP C[N@H+]1CCO[C@H](C(=O)NCC[NH3+])C1 306685140 1169487891 /nfs/dbraw/zinc/48/78/91/1169487891.db2.gz DRGMBFCHIOVDKP-ZETCQYMHSA-N 2 1 187.243 -1.608 10 0 AAAEMP C[NH2+]CCNC(=O)[C@@H]1COCC[NH2+]1 379655929 1169594871 /nfs/dbraw/zinc/59/48/71/1169594871.db2.gz KRELTJBRIWNYGZ-ZETCQYMHSA-N 2 1 187.243 -1.690 10 0 AAAEMP Cn1c[nH+]cc1CC[NH2+]C(CO)CO 1261544994 1170115188 /nfs/dbraw/zinc/11/51/88/1170115188.db2.gz MLMNTVQJPRSVBY-UHFFFAOYSA-N 2 1 199.254 -1.095 10 0 AAAEMP C[C@H]([NH3+])CN1CCNCC[NH2+]CC1 1262195349 1170127379 /nfs/dbraw/zinc/12/73/79/1170127379.db2.gz XUPIJADACCZAMK-VIFPVBQESA-N 2 1 186.303 -1.172 10 0 AAAEMP C[C@@H]([NH3+])CN1CCNCC[NH2+]CC1 1262195348 1170128206 /nfs/dbraw/zinc/12/82/06/1170128206.db2.gz XUPIJADACCZAMK-SECBINFHSA-N 2 1 186.303 -1.172 10 0 AAAEMP [NH3+]CCC[N@H+]1CC[C@@H](O)[C@@H](O)C1 1348564091 1170503872 /nfs/dbraw/zinc/50/38/72/1170503872.db2.gz VQRHFMXMVOEZAW-SFYZADRCSA-N 2 1 174.244 -1.237 10 0 AAAEMP