smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC[N+]#N 217675878 490068382 /nfs/dbraw/zinc/06/83/82/490068382.db2.gz XAROELXRWZQTTG-UHFFFAOYSA-N 1 0 86.094 -0.067 10 10 ABCERO CN[N+](=O)CC[C@H]([NH3+])C(=O)[O-] 1536679 166072547 /nfs/dbraw/zinc/07/25/47/166072547.db2.gz KFZWEFIJHQUPCM-OWRQZNHBSA-N 1 0 161.161 -0.619 10 10 ABCERO CC(=O)NCC(=O)C=[N+]=N 96297797 166270139 /nfs/dbraw/zinc/27/01/39/166270139.db2.gz FBXLFQUHXNMYII-UHFFFAOYSA-O 1 0 142.138 -0.998 10 10 ABCERO CCOC(=O)C=C(O)C[N+]#N 90471030 167328426 /nfs/dbraw/zinc/32/84/26/167328426.db2.gz KKFLUSQGQIBRAN-UHFFFAOYSA-N 1 0 156.141 -0.191 10 10 ABCERO N=[N+]=CC(=O)c1cnccn1 96298571 169144908 /nfs/dbraw/zinc/14/49/08/169144908.db2.gz GAGRKSWQICIQHP-UHFFFAOYSA-N 1 0 149.133 -0.031 10 10 ABCERO NC(=O)C[NH2+]Cc1cccc(O)c1O 41049363 169150394 /nfs/dbraw/zinc/15/03/94/169150394.db2.gz AYHKQKIRBJDBPI-UHFFFAOYSA-N 1 0 196.206 -0.327 10 10 ABCERO NC(=O)C[NH2+]Cc1ccc(O)c(O)c1 22147726 169150610 /nfs/dbraw/zinc/15/06/10/169150610.db2.gz RVYWKILFKBXUEP-UHFFFAOYSA-N 1 0 196.206 -0.327 10 10 ABCERO NC(=O)C[NH2+]Cc1ccc(O)cc1O 21953632 169151680 /nfs/dbraw/zinc/15/16/80/169151680.db2.gz YNFDUMNDPFHNJC-UHFFFAOYSA-N 1 0 196.206 -0.327 10 10 ABCERO NC(=O)C[NH2+]Cc1ccccc1O 60362185 169152121 /nfs/dbraw/zinc/15/21/21/169152121.db2.gz PQXNDCCYQCMSTJ-UHFFFAOYSA-N 1 0 180.207 -0.033 10 10 ABCERO NC(=O)C[C@@H]([NH3+])c1cccc(O)c1O 44250410 169152564 /nfs/dbraw/zinc/15/25/64/169152564.db2.gz ICJJHKBMGUHULH-ZCFIWIBFSA-N 1 0 196.206 -0.027 10 10 ABCERO NC(=O)C[C@@H]([NH3+])c1ccc(O)cc1O 44250921 169152611 /nfs/dbraw/zinc/15/26/11/169152611.db2.gz KHEKEYNZUGMSRO-SSDOTTSWSA-N 1 0 196.206 -0.027 10 10 ABCERO NC(=O)C[C@@H]([NH3+])c1ccc(O)c(O)c1 44250486 169153215 /nfs/dbraw/zinc/15/32/15/169153215.db2.gz ALUOXXNNWJETDU-ZCFIWIBFSA-N 1 0 196.206 -0.027 10 10 ABCERO NC(=O)C[C@@H]([NH3+])c1cc(O)ccc1O 44250439 169153583 /nfs/dbraw/zinc/15/35/83/169153583.db2.gz UEZKDMBJRISSQH-SSDOTTSWSA-N 1 0 196.206 -0.027 10 10 ABCERO NC(=O)C[C@H]([NH3+])c1cccc(O)c1O 44250412 169155093 /nfs/dbraw/zinc/15/50/93/169155093.db2.gz ICJJHKBMGUHULH-LURJTMIESA-N 1 0 196.206 -0.027 10 10 ABCERO NC(=O)C[C@H]([NH3+])c1cc(O)ccc1O 44250441 169155265 /nfs/dbraw/zinc/15/52/65/169155265.db2.gz UEZKDMBJRISSQH-ZETCQYMHSA-N 1 0 196.206 -0.027 10 10 ABCERO NC(=O)C[C@H]([NH3+])c1ccc(O)c(O)c1 44250488 169155311 /nfs/dbraw/zinc/15/53/11/169155311.db2.gz ALUOXXNNWJETDU-LURJTMIESA-N 1 0 196.206 -0.027 10 10 ABCERO NC(=O)C[C@H]([NH3+])c1ccc(O)cc1O 44250923 169155367 /nfs/dbraw/zinc/15/53/67/169155367.db2.gz KHEKEYNZUGMSRO-ZETCQYMHSA-N 1 0 196.206 -0.027 10 10 ABCERO NC(=O)[C@H]([NH3+])c1ccccc1O 13910307 169163037 /nfs/dbraw/zinc/16/30/37/169163037.db2.gz MLQIPBDMDZQRGN-SSDOTTSWSA-N 1 0 166.180 -0.123 10 10 ABCERO Nc1ccc(CNC(=O)C[NH3+])cc1 83340382 169174311 /nfs/dbraw/zinc/17/43/11/169174311.db2.gz GNZCQVGKIUWKJV-UHFFFAOYSA-N 1 0 179.223 -0.156 10 10 ABCERO [NH3+]CC(=O)NCc1cc(O)ccc1O 83342468 169174566 /nfs/dbraw/zinc/17/45/66/169174566.db2.gz SMZABHWUKDJYEZ-UHFFFAOYSA-N 1 0 196.206 -0.327 10 10 ABCERO [NH3+]CC(=O)NCc1cccc(O)c1O 83342467 169174785 /nfs/dbraw/zinc/17/47/85/169174785.db2.gz SEKQSGJINCALPX-UHFFFAOYSA-N 1 0 196.206 -0.327 10 10 ABCERO [NH3+]CC(=O)NCc1ccccc1O 83340473 169175129 /nfs/dbraw/zinc/17/51/29/169175129.db2.gz QZJJQVFCHHFEAK-UHFFFAOYSA-N 1 0 180.207 -0.033 10 10 ABCERO [NH3+]CC(=O)NCc1ccc(O)c(O)c1 83342466 169175416 /nfs/dbraw/zinc/17/54/16/169175416.db2.gz KBKQJXKDZJQNLM-UHFFFAOYSA-N 1 0 196.206 -0.327 10 10 ABCERO [NH3+]CCNC(=O)c1cccc(O)c1O 38284424 169189346 /nfs/dbraw/zinc/18/93/46/169189346.db2.gz KKQIDYHLFDAGKP-UHFFFAOYSA-N 1 0 196.206 -0.214 10 10 ABCERO NC[C@@H]([NH3+])c1cc(CO)ccc1O 72200177 169202668 /nfs/dbraw/zinc/20/26/68/169202668.db2.gz WBIAZGIVJUJDTI-MRVPVSSYSA-N 1 0 182.223 -0.157 10 10 ABCERO NC[C@@H]([NH3+])c1ccc(O)c(O)c1O 72200205 169202930 /nfs/dbraw/zinc/20/29/30/169202930.db2.gz VXDIHXMEHHHQRD-RXMQYKEDSA-N 1 0 184.195 -0.238 10 10 ABCERO NC[C@@H]([NH3+])c1cccc(CO)c1O 72200179 169203192 /nfs/dbraw/zinc/20/31/92/169203192.db2.gz HERSGVOUESSYFM-MRVPVSSYSA-N 1 0 182.223 -0.157 10 10 ABCERO NC[C@@H]([NH3+])c1c(O)cc(O)cc1O 72200201 169203524 /nfs/dbraw/zinc/20/35/24/169203524.db2.gz DHUYYDYZRMJQRA-RXMQYKEDSA-N 1 0 184.195 -0.238 10 10 ABCERO N[C@H](C[NH3+])c1cc(O)c(O)c(O)c1 72200203 169203856 /nfs/dbraw/zinc/20/38/56/169203856.db2.gz PEDKNWGMMCYJAF-RXMQYKEDSA-N 1 0 184.195 -0.238 10 10 ABCERO NC[C@@H]([NH3+])c1cc(O)c(O)cc1O 72200199 169203865 /nfs/dbraw/zinc/20/38/65/169203865.db2.gz XSVHVWANIOIDTJ-RXMQYKEDSA-N 1 0 184.195 -0.238 10 10 ABCERO NC[C@H]([NH3+])c1cc(O)c(O)cc1O 72200200 169212372 /nfs/dbraw/zinc/21/23/72/169212372.db2.gz XSVHVWANIOIDTJ-YFKPBYRVSA-N 1 0 184.195 -0.238 10 10 ABCERO N[C@@H](C[NH3+])c1cc(O)c(O)c(O)c1 72200204 169212549 /nfs/dbraw/zinc/21/25/49/169212549.db2.gz PEDKNWGMMCYJAF-YFKPBYRVSA-N 1 0 184.195 -0.238 10 10 ABCERO NC[C@H]([NH3+])c1ccc(O)c(O)c1O 72200206 169212838 /nfs/dbraw/zinc/21/28/38/169212838.db2.gz VXDIHXMEHHHQRD-YFKPBYRVSA-N 1 0 184.195 -0.238 10 10 ABCERO NC[C@H]([NH3+])c1cccc(CO)c1O 72200180 169212858 /nfs/dbraw/zinc/21/28/58/169212858.db2.gz HERSGVOUESSYFM-QMMMGPOBSA-N 1 0 182.223 -0.157 10 10 ABCERO NC[C@H]([NH3+])c1c(O)cc(O)cc1O 72200202 169213243 /nfs/dbraw/zinc/21/32/43/169213243.db2.gz DHUYYDYZRMJQRA-YFKPBYRVSA-N 1 0 184.195 -0.238 10 10 ABCERO NC[C@H]([NH3+])c1cc(CO)ccc1O 72200178 169213422 /nfs/dbraw/zinc/21/34/22/169213422.db2.gz WBIAZGIVJUJDTI-QMMMGPOBSA-N 1 0 182.223 -0.157 10 10 ABCERO NC(=O)c1cccc(O)c1C[NH3+] 95713758 169219035 /nfs/dbraw/zinc/21/90/35/169219035.db2.gz ASUMKQICIWOKPC-UHFFFAOYSA-N 1 0 166.180 -0.050 10 10 ABCERO NC(=O)c1ccc(C[NH3+])c(O)c1 95723232 169221774 /nfs/dbraw/zinc/22/17/74/169221774.db2.gz LZJKYODSCDSHBO-UHFFFAOYSA-N 1 0 166.180 -0.050 10 10 ABCERO [NH3+]Cc1ccc(O)c([C@H]([NH3+])C(=O)[O-])c1 72191119 169223209 /nfs/dbraw/zinc/22/32/09/169223209.db2.gz HMBSGJQUZOLKHZ-QMMMGPOBSA-N 1 0 196.206 -0.065 10 10 ABCERO [NH3+][C@@H](CO)c1c(O)cc(O)cc1O 72197509 169245580 /nfs/dbraw/zinc/24/55/80/169245580.db2.gz JEHJPXYEDHRSIK-YFKPBYRVSA-N 1 0 185.179 -0.205 10 10 ABCERO [NH3+][C@@H](CO)c1ccc(O)c(O)c1O 72197513 169245690 /nfs/dbraw/zinc/24/56/90/169245690.db2.gz PFDPXJWHQCVFJJ-YFKPBYRVSA-N 1 0 185.179 -0.205 10 10 ABCERO [NH3+][C@@H](CO)c1cc(CO)ccc1O 72197483 169245955 /nfs/dbraw/zinc/24/59/55/169245955.db2.gz IAMMMQGUECXGMY-QMMMGPOBSA-N 1 0 183.207 -0.123 10 10 ABCERO [NH3+][C@@H](CO)c1cc(O)c(O)cc1O 72197507 169246208 /nfs/dbraw/zinc/24/62/08/169246208.db2.gz YTIRTSQGPIOALK-YFKPBYRVSA-N 1 0 185.179 -0.205 10 10 ABCERO [NH3+][C@@H](CO)c1cc(O)c(O)c(O)c1 72197511 169246369 /nfs/dbraw/zinc/24/63/69/169246369.db2.gz JTBIDZVTYGVPIJ-YFKPBYRVSA-N 1 0 185.179 -0.205 10 10 ABCERO [NH3+][C@@H](CO)c1cccc(CO)c1O 72197485 169246846 /nfs/dbraw/zinc/24/68/46/169246846.db2.gz RHAYSXJBAIGAOD-QMMMGPOBSA-N 1 0 183.207 -0.123 10 10 ABCERO [NH3+][C@H](CO)c1c(O)cc(O)cc1O 72197508 169266110 /nfs/dbraw/zinc/26/61/10/169266110.db2.gz JEHJPXYEDHRSIK-RXMQYKEDSA-N 1 0 185.179 -0.205 10 10 ABCERO [NH3+][C@H](CO)c1cc(CO)ccc1O 72197482 169266167 /nfs/dbraw/zinc/26/61/67/169266167.db2.gz IAMMMQGUECXGMY-MRVPVSSYSA-N 1 0 183.207 -0.123 10 10 ABCERO [NH3+][C@H](CO)c1cc(O)c(O)c(O)c1 72197510 169266245 /nfs/dbraw/zinc/26/62/45/169266245.db2.gz JTBIDZVTYGVPIJ-RXMQYKEDSA-N 1 0 185.179 -0.205 10 10 ABCERO [NH3+][C@H](CO)c1cc(O)c(O)cc1O 72197506 169266373 /nfs/dbraw/zinc/26/63/73/169266373.db2.gz YTIRTSQGPIOALK-RXMQYKEDSA-N 1 0 185.179 -0.205 10 10 ABCERO [NH3+][C@H](CO)c1ccc(O)c(O)c1O 72197512 169266902 /nfs/dbraw/zinc/26/69/02/169266902.db2.gz PFDPXJWHQCVFJJ-RXMQYKEDSA-N 1 0 185.179 -0.205 10 10 ABCERO [NH3+][C@H](CO)c1cccc(CO)c1O 72197484 169267340 /nfs/dbraw/zinc/26/73/40/169267340.db2.gz RHAYSXJBAIGAOD-MRVPVSSYSA-N 1 0 183.207 -0.123 10 10 ABCERO Nc1ccc(O)c(C(N)[NH3+])c1 39059485 169292791 /nfs/dbraw/zinc/29/27/91/169292791.db2.gz XPXORTCEDAWLJV-UHFFFAOYSA-N 1 0 153.185 -0.110 10 10 ABCERO CC(=O)C(=O)[C@@H]1CCC[NH2+]1 39069076 171072966 /nfs/dbraw/zinc/07/29/66/171072966.db2.gz HMKKVGWQCCEOQW-LURJTMIESA-N 1 0 141.170 -0.104 10 10 ABCERO CC(=O)C(=O)CCC[NH3+] 39068384 171073149 /nfs/dbraw/zinc/07/31/49/171073149.db2.gz GTCITLUNKPCSTN-UHFFFAOYSA-N 1 0 129.159 -0.117 10 10 ABCERO CC(=O)C(=O)[C@H]1CCC[NH2+]1 39069090 171073171 /nfs/dbraw/zinc/07/31/71/171073171.db2.gz HMKKVGWQCCEOQW-ZCFIWIBFSA-N 1 0 141.170 -0.104 10 10 ABCERO CC1(C)OC(=O)C(=[N+]=N)C(=O)O1 95862861 171139966 /nfs/dbraw/zinc/13/99/66/171139966.db2.gz AJQMUUWBRHCKRS-UHFFFAOYSA-N 1 0 171.132 -0.497 10 10 ABCERO N=[N+]=CC(=O)CC[C@H]([NH3+])C(=O)[O-] 57681148 343338071 /nfs/dbraw/zinc/33/80/71/343338071.db2.gz LHGVYNDAWRBWGL-YFKPBYRVSA-O 1 0 172.164 -0.942 10 10 in-vitro ABCERO N=[N+]=CC(=O)CC[C@@H]([NH3+])C(=O)[O-] 57681149 343338241 /nfs/dbraw/zinc/33/82/41/343338241.db2.gz LHGVYNDAWRBWGL-RXMQYKEDSA-O 1 0 172.164 -0.942 10 10 in-vitro ABCERO NC(=O)[C@@H]([NH3+])c1ccccc1O 67906270 343411126 /nfs/dbraw/zinc/41/11/26/343411126.db2.gz MLQIPBDMDZQRGN-ZETCQYMHSA-N 1 0 166.180 -0.123 10 10 ABCERO CCOC(=O)C=[N+]=N 95857682 343688653 /nfs/dbraw/zinc/68/86/53/343688653.db2.gz BTAJUHXJOOODNT-UHFFFAOYSA-N 1 0 115.112 -0.141 10 10 ABCERO N=[N+]=c1c(=O)c2ccccc2c1=O 95881877 343688658 /nfs/dbraw/zinc/68/86/58/343688658.db2.gz UQBDQIAFGSCQHS-UHFFFAOYSA-N 1 0 173.151 -0.424 10 10 ABCERO Cn1ccc(CC[NH3+])cc1=O 144211896 344025067 /nfs/dbraw/zinc/02/50/67/344025067.db2.gz SJHZGKDIXPXMQO-UHFFFAOYSA-N 1 0 152.197 -0.114 10 10 ABCERO CC(=O)C(=O)C[C@@H](C)[NH3+] 166488415 344282992 /nfs/dbraw/zinc/28/29/92/344282992.db2.gz MFEPJAAZFHFHJK-SCSAIBSYSA-N 1 0 129.159 -0.118 10 10 ABCERO CC(=O)C(=O)C[C@H](C)[NH3+] 166488299 344283119 /nfs/dbraw/zinc/28/31/19/344283119.db2.gz MFEPJAAZFHFHJK-BYPYZUCNSA-N 1 0 129.159 -0.118 10 10 ABCERO COC(=O)C=CC([N+]#N)C(=O)OC 169488744 344350912 /nfs/dbraw/zinc/35/09/12/344350912.db2.gz IUCKQOONEJALMM-ONEGZZNKSA-N 1 0 184.151 -0.441 10 10 ABCERO NC(=[NH2+])N[C@@H](CO)c1ccccc1O 306577608 345455299 /nfs/dbraw/zinc/45/52/99/345455299.db2.gz LLNWXESWYUJQKO-ZETCQYMHSA-N 1 0 195.222 -0.091 10 10 ABCERO NC(=[NH2+])N[C@H](CO)c1ccccc1O 306894818 345689373 /nfs/dbraw/zinc/68/93/73/345689373.db2.gz LLNWXESWYUJQKO-SSDOTTSWSA-N 1 0 195.222 -0.091 10 10 ABCERO COC(=O)[C@@H]1CCCN1C(=O)C[N+]#N 584601810 346720898 /nfs/dbraw/zinc/72/08/98/346720898.db2.gz CFNMICADDCQKNS-LURJTMIESA-N 1 0 197.194 -0.549 10 10 ABCERO CNC(=O)[C@H]([NH3+])Cc1ccc(N)cc1 142455266 573272229 /nfs/dbraw/zinc/27/22/29/573272229.db2.gz HHROPQCRMSTUQJ-SECBINFHSA-N 1 0 193.250 -0.115 10 10 ABCERO CN1C(N)=[NH+]C[C@H]1CN=[N+]=[N-] 86458034 573446629 /nfs/dbraw/zinc/44/66/29/573446629.db2.gz GLKMEACJONLNPI-BYPYZUCNSA-N 1 0 154.177 -0.075 10 10 ABCERO [NH3+]CC(=O)Nc1ccc(O)c(O)c1 144456701 573586222 /nfs/dbraw/zinc/58/62/22/573586222.db2.gz KOJBVKMRRVDAHC-UHFFFAOYSA-N 1 0 182.179 -0.005 10 10 ABCERO Nc1cc(O)c(O)cc1[C@H](O)C[NH3+] 238551632 573876414 /nfs/dbraw/zinc/87/64/14/573876414.db2.gz CNCURKDENYWPNR-MRVPVSSYSA-N 1 0 184.195 -0.328 10 10 ABCERO [NH3+]C[C@@H](O)c1cc(O)c(O)c(O)c1 238551613 573876287 /nfs/dbraw/zinc/87/62/87/573876287.db2.gz OOIVRZQMFBOFLZ-SSDOTTSWSA-N 1 0 185.179 -0.205 10 10 ABCERO C[C@]([NH3+])(CO)c1cc(O)c(O)c(O)c1 104504930 574020550 /nfs/dbraw/zinc/02/05/50/574020550.db2.gz SHRWPMNEYIFPFL-VIFPVBQESA-N 1 0 199.206 -0.030 10 10 ABCERO Cn1ccnc1C1=C[C@@H](O)C[NH2+]C1 675076572 537792695 /nfs/dbraw/zinc/79/26/95/537792695.db2.gz DIAZNFGVQARIPJ-MRVPVSSYSA-N 1 0 179.223 -0.232 10 10 ABCERO Cn1ccnc1C1=C[C@H](O)C[NH2+]C1 675076573 537793285 /nfs/dbraw/zinc/79/32/85/537793285.db2.gz DIAZNFGVQARIPJ-QMMMGPOBSA-N 1 0 179.223 -0.232 10 10 ABCERO OC[C@H](O)C[NH2+]Cc1ccccc1O 83342673 537898500 /nfs/dbraw/zinc/89/85/00/537898500.db2.gz LXTUNEJJJHNFBD-SECBINFHSA-N 1 0 197.234 -0.165 10 10 ABCERO NC[C@@H]([NH3+])c1cc(N)ccc1O 104573309 573023199 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