smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])CC[NH+]1CC2(CCCC2)C1 1119999193 757807024 /nfs/dbraw/zinc/80/70/24/757807024.db2.gz ABYQURXVRIDQMT-UHFFFAOYSA-N 1 1 184.239 1.139 10 5 ADBEMO CC[NH2+][C@H](C[N+](=O)[O-])c1ccccn1 308518323 573220733 /nfs/dbraw/zinc/22/07/33/573220733.db2.gz NUEXFDLRVDQENY-SECBINFHSA-N 1 1 195.222 1.009 10 5 ADBEMO CNc1cc(C)[nH+]c(NC)c1[N+](=O)[O-] 35855040 573217145 /nfs/dbraw/zinc/21/71/45/573217145.db2.gz QJPYTENMSPNGDQ-UHFFFAOYSA-N 1 1 196.210 1.382 10 5 ADBEMO C[C@@H](C[C@@H]1CCC[N@H+]1C)[N+](=O)[O-] 257831153 573567189 /nfs/dbraw/zinc/56/71/89/573567189.db2.gz JNTXQPSUGGOYQT-YUMQZZPRSA-N 1 1 172.228 1.136 10 5 ADBEMO C[C@H](C[C@@H]1CCC[N@@H+](C)C1)[N+](=O)[O-] 257910315 573953393 /nfs/dbraw/zinc/95/33/93/573953393.db2.gz QGIHNQOBCKLKMP-BDAKNGLRSA-N 1 1 186.255 1.384 10 5 ADBEMO [NH3+]C/C=C/c1cc([N+](=O)[O-])ccc1O 258198844 574007344 /nfs/dbraw/zinc/00/73/44/574007344.db2.gz YESNDTHFMURQNU-OWOJBTEDSA-N 1 1 194.190 1.272 10 5 ADBEMO O=[N+]([O-])CC[N@H+]1C[C@H]2CCCC[C@H]21 1195834110 761704490 /nfs/dbraw/zinc/70/44/90/761704490.db2.gz KZPSUZRKUJTWRP-RKDXNWHRSA-N 1 1 184.239 1.138 10 5 ADBEMO C[C@@H]1CCC(C)(C)[N@H+]1CC[N+](=O)[O-] 930665062 673946127 /nfs/dbraw/zinc/94/61/27/673946127.db2.gz DNQRCBUFTKXKHL-MRVPVSSYSA-N 1 1 186.255 1.526 10 5 ADBEMO C[C@H]1CCC(C)(C)[N@H+]1CC[N+](=O)[O-] 930665066 673946018 /nfs/dbraw/zinc/94/60/18/673946018.db2.gz DNQRCBUFTKXKHL-QMMMGPOBSA-N 1 1 186.255 1.526 10 5 ADBEMO CC[N@@H+](CC[N+](=O)[O-])CC(C)(C)C 930532806 674053332 /nfs/dbraw/zinc/05/33/32/674053332.db2.gz BTXFMAONQGBQGB-UHFFFAOYSA-N 1 1 188.271 1.631 10 5 ADBEMO O=[N+]([O-])CC[N@H+]1C[C@H]2CCCC[C@H]2C1 930635663 674055213 /nfs/dbraw/zinc/05/52/13/674055213.db2.gz CVXZHIHAQJZDIO-AOOOYVTPSA-N 1 1 198.266 1.385 10 5 ADBEMO O=[N+]([O-])CC[N@H+]1CCCC2(CC2)C1 1262261158 1170127491 /nfs/dbraw/zinc/12/74/91/1170127491.db2.gz GBJONOVOHSFXQR-UHFFFAOYSA-N 1 1 184.239 1.139 10 5 ADBEMO C[N@@H+](CC[N+](=O)[O-])C1(C)CCCC1 1341411952 1170435485 /nfs/dbraw/zinc/43/54/85/1170435485.db2.gz RKDCRVXZPCVBBJ-UHFFFAOYSA-N 1 1 186.255 1.528 10 5 ADBEMO CC[C@H]1CC[N@@H+](CC[N+](=O)[O-])[C@H]1C 1559769707 1170656062 /nfs/dbraw/zinc/65/60/62/1170656062.db2.gz RRYYCWGCVTUGSM-IUCAKERBSA-N 1 1 186.255 1.384 10 5 ADBEMO CC[C@@H]1CC[N@@H+](CC[N+](=O)[O-])[C@@H]1C 1559769708 1170657104 /nfs/dbraw/zinc/65/71/04/1170657104.db2.gz RRYYCWGCVTUGSM-RKDXNWHRSA-N 1 1 186.255 1.384 10 5 ADBEMO CC[C@H]1CC[N@@H+](CC[N+](=O)[O-])[C@@H]1C 1559769705 1170657220 /nfs/dbraw/zinc/65/72/20/1170657220.db2.gz RRYYCWGCVTUGSM-BDAKNGLRSA-N 1 1 186.255 1.384 10 5 ADBEMO CC[C@@H]1CC[N@@H+](CC[N+](=O)[O-])[C@H]1C 1559769706 1170658027 /nfs/dbraw/zinc/65/80/27/1170658027.db2.gz RRYYCWGCVTUGSM-DTWKUNHWSA-N 1 1 186.255 1.384 10 5 ADBEMO CCC[C@H]1CCC[N@H+]1CC[N+](=O)[O-] 1648535144 1170886432 /nfs/dbraw/zinc/88/64/32/1170886432.db2.gz GYDPERCXHXVPHK-VIFPVBQESA-N 1 1 186.255 1.528 10 5 ADBEMO CCC[C@@H]1CCC[N@H+]1CC[N+](=O)[O-] 1648535143 1170886499 /nfs/dbraw/zinc/88/64/99/1170886499.db2.gz GYDPERCXHXVPHK-SECBINFHSA-N 1 1 186.255 1.528 10 5 ADBEMO CC(C)[NH2+][C@H](C[N+](=O)[O-])c1ccco1 687727910 571900871 /nfs/dbraw/zinc/90/08/71/571900871.db2.gz DALLBFYSFVSDLR-MRVPVSSYSA-N 1 1 198.222 1.595 10 5 ADBEMO CC(C)[NH2+][C@@H](C[N+](=O)[O-])c1ccco1 687727911 571900887 /nfs/dbraw/zinc/90/08/87/571900887.db2.gz DALLBFYSFVSDLR-QMMMGPOBSA-N 1 1 198.222 1.595 10 5 ADBEMO [NH3+]C/C=C\c1cc([N+](=O)[O-])ccc1O 687681570 571930507 /nfs/dbraw/zinc/93/05/07/571930507.db2.gz YESNDTHFMURQNU-UPHRSURJSA-N 1 1 194.190 1.272 10 5 ADBEMO [NH3+]C(C=O)c1ccc([N+](=O)[O-])cc1 687756384 571950109 /nfs/dbraw/zinc/95/01/09/571950109.db2.gz BDXPAPUKFYNCMN-YVMONPNESA-N 1 1 180.163 1.410 10 5 ADBEMO [NH3+]C(C=O)c1ccc([N+](=O)[O-])cc1 687756383 571951408 /nfs/dbraw/zinc/95/14/08/571951408.db2.gz BDXPAPUKFYNCMN-VMPITWQZSA-N 1 1 180.163 1.410 10 5 ADBEMO CC(C)[C@H](C)[N@@H+](C)CC[N+](=O)[O-] 308069258 572577982 /nfs/dbraw/zinc/57/79/82/572577982.db2.gz ARCRFKXAQJCUCQ-QMMMGPOBSA-N 1 1 174.244 1.239 10 5 ADBEMO CC(C)[C@@H](C)[N@@H+](C)CC[N+](=O)[O-] 308069251 572579814 /nfs/dbraw/zinc/57/98/14/572579814.db2.gz ARCRFKXAQJCUCQ-MRVPVSSYSA-N 1 1 174.244 1.239 10 5 ADBEMO Cc1ccc([N+](=O)[O-])c(C(=O)C[NH3+])c1 83842852 572823601 /nfs/dbraw/zinc/82/36/01/572823601.db2.gz MOCNNLYYHDBOIQ-UHFFFAOYSA-N 1 1 194.190 1.045 10 5 ADBEMO Cc1c(C(=O)C[NH3+])cccc1[N+](=O)[O-] 83553826 572985291 /nfs/dbraw/zinc/98/52/91/572985291.db2.gz OHXFKFHRCFAKGV-UHFFFAOYSA-N 1 1 194.190 1.045 10 5 ADBEMO Cc1cccc([N+](=O)[O-])c1C(=O)C[NH3+] 83553843 572985502 /nfs/dbraw/zinc/98/55/02/572985502.db2.gz IPXMJZZJHCMSCR-UHFFFAOYSA-N 1 1 194.190 1.045 10 5 ADBEMO Cc1ccc([N+](=O)[O-])cc1C(=O)C[NH3+] 83553858 572986209 /nfs/dbraw/zinc/98/62/09/572986209.db2.gz ZLOOBEXBVWYQNO-UHFFFAOYSA-N 1 1 194.190 1.045 10 5 ADBEMO Cc1cc(C(=O)C[NH3+])ccc1[N+](=O)[O-] 83553841 572986248 /nfs/dbraw/zinc/98/62/48/572986248.db2.gz LKQSAALBMOZKLE-UHFFFAOYSA-N 1 1 194.190 1.045 10 5 ADBEMO Cc1cc([N+](=O)[O-])ccc1C(=O)C[NH3+] 83553831 572986370 /nfs/dbraw/zinc/98/63/70/572986370.db2.gz KIKDBMNBRXQNLC-UHFFFAOYSA-N 1 1 194.190 1.045 10 5 ADBEMO Cc1cccc(C(=O)C[NH3+])c1[N+](=O)[O-] 83553836 572986493 /nfs/dbraw/zinc/98/64/93/572986493.db2.gz PDDKONNHJZPDDO-UHFFFAOYSA-N 1 1 194.190 1.045 10 5 ADBEMO CC[NH2+][C@@H](C[N+](=O)[O-])c1ccccn1 308518324 573221376 /nfs/dbraw/zinc/22/13/76/573221376.db2.gz NUEXFDLRVDQENY-VIFPVBQESA-N 1 1 195.222 1.009 10 5 ADBEMO O=[N+]([O-])C[C@H]1[NH2+]CCc2ccccc21 198044367 573304397 /nfs/dbraw/zinc/30/43/97/573304397.db2.gz ZBBOJXVMSMRZAG-SNVBAGLBSA-N 1 1 192.218 1.150 10 5 ADBEMO CC[N@@H+](C)Cc1ccc([N+](=O)[O-])o1 308367673 573364826 /nfs/dbraw/zinc/36/48/26/573364826.db2.gz OTMCGJUUGVMXFN-UHFFFAOYSA-N 1 1 184.195 1.640 10 5 ADBEMO C[C@@H]([NH3+])Cc1ccc(O)c([N+](=O)[O-])c1 166257259 573439091 /nfs/dbraw/zinc/43/90/91/573439091.db2.gz MADLDIYNPCQAOJ-ZCFIWIBFSA-N 1 1 196.206 1.190 10 5 ADBEMO C[C@H]([NH3+])Cc1ccc(O)c([N+](=O)[O-])c1 166257144 573442783 /nfs/dbraw/zinc/44/27/83/573442783.db2.gz MADLDIYNPCQAOJ-LURJTMIESA-N 1 1 196.206 1.190 10 5 ADBEMO C[C@@H]([NH3+])Cc1cc([N+](=O)[O-])ccc1O 238430400 573533238 /nfs/dbraw/zinc/53/32/38/573533238.db2.gz WBCUXSVPGAXMQR-ZCFIWIBFSA-N 1 1 196.206 1.190 10 5 ADBEMO C[C@@H]([NH3+])Cc1cc(O)ccc1[N+](=O)[O-] 238430671 573535931 /nfs/dbraw/zinc/53/59/31/573535931.db2.gz YYWKRZZGDCKQMJ-ZCFIWIBFSA-N 1 1 196.206 1.190 10 5 ADBEMO C[C@H](C[C@H]1CCC[N@H+]1C)[N+](=O)[O-] 257831148 573564312 /nfs/dbraw/zinc/56/43/12/573564312.db2.gz JNTXQPSUGGOYQT-HTQZYQBOSA-N 1 1 172.228 1.136 10 5 ADBEMO C[C@H](C[C@@H]1CCC[N@H+]1C)[N+](=O)[O-] 257831151 573564720 /nfs/dbraw/zinc/56/47/20/573564720.db2.gz JNTXQPSUGGOYQT-SFYZADRCSA-N 1 1 172.228 1.136 10 5 ADBEMO C[C@@H](C[C@H]1CCC[N@H+]1C)[N+](=O)[O-] 257831150 573566936 /nfs/dbraw/zinc/56/69/36/573566936.db2.gz JNTXQPSUGGOYQT-JGVFFNPUSA-N 1 1 172.228 1.136 10 5 ADBEMO C[C@H](C[C@H]1CCC[N@@H+](C)C1)[N+](=O)[O-] 257910325 573952793 /nfs/dbraw/zinc/95/27/93/573952793.db2.gz QGIHNQOBCKLKMP-RKDXNWHRSA-N 1 1 186.255 1.384 10 5 ADBEMO C[C@@H](C[C@H]1CCC[N@@H+](C)C1)[N+](=O)[O-] 257910319 573952944 /nfs/dbraw/zinc/95/29/44/573952944.db2.gz QGIHNQOBCKLKMP-DTWKUNHWSA-N 1 1 186.255 1.384 10 5 ADBEMO O=[N+]([O-])CCn1cc[nH+]c1C1CC1 899890558 582564910 /nfs/dbraw/zinc/56/49/10/582564910.db2.gz ACTPQMWJOPQGMN-UHFFFAOYSA-N 1 1 181.195 1.037 10 5 ADBEMO [NH2+]=C1CNc2cc([N+](=O)[O-])ccc2N1 4228113 169143970 /nfs/dbraw/zinc/14/39/70/169143970.db2.gz RTDGYYPJMWCIPT-UHFFFAOYSA-N 1 1 192.178 1.409 10 5 ADBEMO [NH3+]Cc1nc2cccc([N+](=O)[O-])c2o1 82530664 169228452 /nfs/dbraw/zinc/22/84/52/169228452.db2.gz RTDFAOBNQDGHSL-UHFFFAOYSA-N 1 1 193.162 1.195 10 5 ADBEMO Cc1cc[nH+]c(NN(C)C)c1[N+](=O)[O-] 148227649 344051555 /nfs/dbraw/zinc/05/15/55/344051555.db2.gz SREGDRLWUQSPSK-UHFFFAOYSA-N 1 1 196.210 1.187 10 5 ADBEMO Nc1cc[nH+]c2ccc([N+](=O)[O-])cc12 164553308 344246146 /nfs/dbraw/zinc/24/61/46/344246146.db2.gz RWDFXYYKWSMVHP-UHFFFAOYSA-N 1 1 189.174 1.725 10 5 ADBEMO Cc1[nH+]ccc2[nH]cc([N+](=O)[O-])c12 101200477 343723134 /nfs/dbraw/zinc/72/31/34/343723134.db2.gz MMVSWDAPHDUXLF-UHFFFAOYSA-N 1 1 177.163 1.780 10 5 ADBEMO Cc1cc2[nH]cc([N+](=O)[O-])c2c[nH+]1 106486114 343738335 /nfs/dbraw/zinc/73/83/35/343738335.db2.gz YSZGIVFOWHVVQO-UHFFFAOYSA-N 1 1 177.163 1.780 10 5 ADBEMO C[NH+](C)Cc1cc(F)ccc1[N+](=O)[O-] 216611805 344398525 /nfs/dbraw/zinc/39/85/25/344398525.db2.gz CJIKSOWGSKTFDF-UHFFFAOYSA-N 1 1 198.197 1.796 10 5 ADBEMO C[NH+](C)Cc1ccc(F)cc1[N+](=O)[O-] 238331627 344801471 /nfs/dbraw/zinc/80/14/71/344801471.db2.gz YJZQCFXPGBWCKQ-UHFFFAOYSA-N 1 1 198.197 1.796 10 5 ADBEMO C[C@@H]1CCC[N@H+]([C@H](C)C[N+](=O)[O-])C1 306147934 345035979 /nfs/dbraw/zinc/03/59/79/345035979.db2.gz AIJPKPZCTCZFKC-RKDXNWHRSA-N 1 1 186.255 1.384 10 5 ADBEMO C[C@H]1CCC[N@H+]([C@@H](C)C[N+](=O)[O-])C1 306147932 345035988 /nfs/dbraw/zinc/03/59/88/345035988.db2.gz AIJPKPZCTCZFKC-IUCAKERBSA-N 1 1 186.255 1.384 10 5 ADBEMO C[C@H]1CCC[N@H+]([C@H](C)C[N+](=O)[O-])C1 306147931 345035998 /nfs/dbraw/zinc/03/59/98/345035998.db2.gz AIJPKPZCTCZFKC-DTWKUNHWSA-N 1 1 186.255 1.384 10 5 ADBEMO C[C@@H](C[N+](=O)[O-])[N@H+]1CCC[C@@H](C)C1 306147929 345036417 /nfs/dbraw/zinc/03/64/17/345036417.db2.gz AIJPKPZCTCZFKC-BDAKNGLRSA-N 1 1 186.255 1.384 10 5 ADBEMO [NH3+]C1(c2ncc([N+](=O)[O-])s2)CCC1 306154005 345044932 /nfs/dbraw/zinc/04/49/32/345044932.db2.gz IDWKXMYFRFZLNE-UHFFFAOYSA-N 1 1 199.235 1.389 10 5 ADBEMO C[NH+](C)Cc1ccc(O)cc1[N+](=O)[O-] 575423159 352199641 /nfs/dbraw/zinc/19/96/41/352199641.db2.gz RCUPPPDWCLWGPC-UHFFFAOYSA-N 1 1 196.206 1.362 10 5 ADBEMO CC(C)([NH3+])c1ncc([N+](=O)[O-])s1 82391814 573565870 /nfs/dbraw/zinc/56/58/70/573565870.db2.gz GKAJNSDCVJQGOB-UHFFFAOYSA-N 1 1 187.224 1.245 10 5 ADBEMO C[NH2+]CCc1cc([N+](=O)[O-])ccc1O 258143037 573831334 /nfs/dbraw/zinc/83/13/34/573831334.db2.gz SSDZGJRFQDOELF-UHFFFAOYSA-N 1 1 196.206 1.062 10 5 ADBEMO CC(C)[C@H]1CC[N@@H+](CC[N+](=O)[O-])C1 929821158 630771533 /nfs/dbraw/zinc/77/15/33/630771533.db2.gz JBCUBFIVJUGGRU-VIFPVBQESA-N 1 1 186.255 1.241 10 5 ADBEMO CC(C)[C@@H]1CC[N@@H+](CC[N+](=O)[O-])C1 929821157 630771762 /nfs/dbraw/zinc/77/17/62/630771762.db2.gz JBCUBFIVJUGGRU-SECBINFHSA-N 1 1 186.255 1.241 10 5 ADBEMO CC[N@@H+](CC[N+](=O)[O-])CC(C)C 929258670 630866452 /nfs/dbraw/zinc/86/64/52/630866452.db2.gz ABBPPDXOSBQTGE-UHFFFAOYSA-N 1 1 174.244 1.241 10 5 ADBEMO CCC[C@@H](C)[N@@H+](C)CC[N+](=O)[O-] 929251957 631088045 /nfs/dbraw/zinc/08/80/45/631088045.db2.gz HXPDWBIFBGTZSZ-MRVPVSSYSA-N 1 1 174.244 1.384 10 5 ADBEMO CC(C)CC[N@@H+](C)CC[N+](=O)[O-] 929292665 631088725 /nfs/dbraw/zinc/08/87/25/631088725.db2.gz GTSQTOSWFIYJQH-UHFFFAOYSA-N 1 1 174.244 1.241 10 5 ADBEMO CCC[C@H](C)[N@@H+](C)CC[N+](=O)[O-] 929251958 631090136 /nfs/dbraw/zinc/09/01/36/631090136.db2.gz HXPDWBIFBGTZSZ-QMMMGPOBSA-N 1 1 174.244 1.384 10 5 ADBEMO CC[N@@H+](CC[N+](=O)[O-])C1CCCC1 929275178 631090254 /nfs/dbraw/zinc/09/02/54/631090254.db2.gz GGNPEHZXMIZACY-UHFFFAOYSA-N 1 1 186.255 1.528 10 5 ADBEMO CC[C@@H]1CCC[N@H+]1CC[N+](=O)[O-] 929491217 631094569 /nfs/dbraw/zinc/09/45/69/631094569.db2.gz FSLUXOQACQJRLV-MRVPVSSYSA-N 1 1 172.228 1.138 10 5 ADBEMO CC[C@H]1CCC[N@H+]1CC[N+](=O)[O-] 929491218 631095307 /nfs/dbraw/zinc/09/53/07/631095307.db2.gz FSLUXOQACQJRLV-QMMMGPOBSA-N 1 1 172.228 1.138 10 5 ADBEMO O=[N+]([O-])CC[N@H+]1CCC[C@@H]1C1CC1 929509552 631096942 /nfs/dbraw/zinc/09/69/42/631096942.db2.gz BCBZUUKJSGAHRK-SECBINFHSA-N 1 1 184.239 1.138 10 5 ADBEMO C[C@@H]1CCCCC[N@H+]1CC[N+](=O)[O-] 929650629 631097181 /nfs/dbraw/zinc/09/71/81/631097181.db2.gz NXIBEDMEUYHEPG-SECBINFHSA-N 1 1 186.255 1.528 10 5 ADBEMO C[C@H]1CCCCC[N@H+]1CC[N+](=O)[O-] 929650630 631097397 /nfs/dbraw/zinc/09/73/97/631097397.db2.gz NXIBEDMEUYHEPG-VIFPVBQESA-N 1 1 186.255 1.528 10 5 ADBEMO O=[N+]([O-])CC[N@H+]1CCC[C@H]1C1CC1 929509554 631098178 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