smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1ccc(O)c([C@H]([NH3+])C[NH3+])c1 72200431 572639397 /nfs/dbraw/zinc/63/93/97/572639397.db2.gz TYSNNNWIKKOWEP-SNVBAGLBSA-N 2 2 194.278 1.474 10 10 ADCELP [NH3+][C@H](C[NH2+]C1CC1)c1ccccc1O 258223307 573017807 /nfs/dbraw/zinc/01/78/07/573017807.db2.gz QYJNRSCYLSSKGV-SNVBAGLBSA-N 2 2 192.262 1.144 10 10 ADCELP C[NH+](C)C1CN(c2ccc([NH3+])cc2)C1 113279419 572998778 /nfs/dbraw/zinc/99/87/78/572998778.db2.gz GPMQKWXGPNVWPB-UHFFFAOYSA-N 2 2 191.278 1.019 10 10 ADCELP CCC[NH2+]CC/C=C\c1[nH+]ccn1C 211656612 573195682 /nfs/dbraw/zinc/19/56/82/573195682.db2.gz NQSQWMOTGMONLY-XQRVVYSFSA-N 2 2 193.294 1.823 10 10 ADCELP [NH3+]C[C@H]([NH2+]C1CC1)c1ccccc1O 257839265 573643332 /nfs/dbraw/zinc/64/33/32/573643332.db2.gz LOLMTGQACVKORM-JTQLQIEISA-N 2 2 192.262 1.144 10 10 ADCELP CC[NH2+]CC/C=C\c1[nH+]ccn1C 211641331 573800912 /nfs/dbraw/zinc/80/09/12/573800912.db2.gz HINKBMKGXCQQRP-XQRVVYSFSA-N 2 2 179.267 1.433 10 10 ADCELP C[C@H]([NH3+])Cc1[nH]c2c([nH+]1)CCSC2 107238278 573818931 /nfs/dbraw/zinc/81/89/31/573818931.db2.gz ZOHOSNMNUMVFQX-LURJTMIESA-N 2 2 197.307 1.089 10 10 ADCELP CC[NH2+][C@H](C[NH3+])c1ccccc1O 257903792 573904201 /nfs/dbraw/zinc/90/42/01/573904201.db2.gz PHVDUAWWPJOGML-SECBINFHSA-N 2 2 180.251 1.002 10 10 ADCELP CC[NH2+][C@@H](C[NH3+])c1ccccc1O 257903793 573904255 /nfs/dbraw/zinc/90/42/55/573904255.db2.gz PHVDUAWWPJOGML-VIFPVBQESA-N 2 2 180.251 1.002 10 10 ADCELP C[NH2+]CC/C=C(\C)c1[nH+]ccn1C 211703779 571837697 /nfs/dbraw/zinc/83/76/97/571837697.db2.gz PLBSYDLNOOBFBU-WEVVVXLNSA-N 2 2 179.267 1.433 10 10 ADCELP C[NH2+]CC/C=C\c1[nH+]ccn1C 211612561 571847350 /nfs/dbraw/zinc/84/73/50/571847350.db2.gz PVUSAJGMYNCDKT-HYXAFXHYSA-N 2 2 165.240 1.043 10 10 ADCELP CC[NH2+]CC/C=C(\C)c1[nH+]ccn1C 211705589 571856683 /nfs/dbraw/zinc/85/66/83/571856683.db2.gz FZGGFIWHHUNNQQ-UXBLZVDNSA-N 2 2 193.294 1.823 10 10 ADCELP Cc1cc(N(C)C)ccc1[C@@H]([NH3+])C[NH3+] 44469555 572421865 /nfs/dbraw/zinc/42/18/65/572421865.db2.gz SMJNJVHEUXJOLD-NSHDSACASA-N 2 2 193.294 1.020 10 10 ADCELP C[N@@H+]1CC[C@H]([NH3+])[C@H]1c1ccccc1O 250560159 572480423 /nfs/dbraw/zinc/48/04/23/572480423.db2.gz CGNVQOHCXXCWSV-GXSJLCMTSA-N 2 2 192.262 1.096 10 10 ADCELP C[N@H+]1CC[C@H]([NH3+])[C@H]1c1ccccc1O 250560159 572480427 /nfs/dbraw/zinc/48/04/27/572480427.db2.gz CGNVQOHCXXCWSV-GXSJLCMTSA-N 2 2 192.262 1.096 10 10 ADCELP C[N@@H+]1CC[C@@H]([NH3+])[C@H]1c1ccccc1O 250560161 572482840 /nfs/dbraw/zinc/48/28/40/572482840.db2.gz CGNVQOHCXXCWSV-MWLCHTKSSA-N 2 2 192.262 1.096 10 10 ADCELP C[N@H+]1CC[C@@H]([NH3+])[C@H]1c1ccccc1O 250560161 572482843 /nfs/dbraw/zinc/48/28/43/572482843.db2.gz CGNVQOHCXXCWSV-MWLCHTKSSA-N 2 2 192.262 1.096 10 10 ADCELP C[C@H](CNc1ccc([NH3+])cc1)[NH+](C)C 45105841 572508458 /nfs/dbraw/zinc/50/84/58/572508458.db2.gz USHBCFAEGKHPSC-SECBINFHSA-N 2 2 193.294 1.631 10 10 ADCELP Cc1[nH+]c[nH]c1CSCC[NH+](C)C 238312185 572550297 /nfs/dbraw/zinc/55/02/97/572550297.db2.gz XOVKEWVZGVQHJZ-UHFFFAOYSA-N 2 2 199.323 1.513 10 10 ADCELP C[NH+](C)CCSCc1c[nH]c[nH+]1 238312113 572551911 /nfs/dbraw/zinc/55/19/11/572551911.db2.gz WUKLPKTVSAREML-UHFFFAOYSA-N 2 2 185.296 1.205 10 10 ADCELP CC(C)c1ccc(O)c([C@@H]([NH3+])C[NH3+])c1 72200432 572639012 /nfs/dbraw/zinc/63/90/12/572639012.db2.gz TYSNNNWIKKOWEP-JTQLQIEISA-N 2 2 194.278 1.474 10 10 ADCELP C[N@@H+]1CC[C@H]([NH3+])[C@@H]1c1ccccc1O 75120461 572822208 /nfs/dbraw/zinc/82/22/08/572822208.db2.gz CGNVQOHCXXCWSV-ONGXEEELSA-N 2 2 192.262 1.096 10 10 ADCELP C[N@H+]1CC[C@H]([NH3+])[C@@H]1c1ccccc1O 75120461 572822212 /nfs/dbraw/zinc/82/22/12/572822212.db2.gz CGNVQOHCXXCWSV-ONGXEEELSA-N 2 2 192.262 1.096 10 10 ADCELP C[N@@H+]1CC[C@@H]([NH3+])[C@@H]1c1ccccc1O 75120463 572822746 /nfs/dbraw/zinc/82/27/46/572822746.db2.gz CGNVQOHCXXCWSV-KOLCDFICSA-N 2 2 192.262 1.096 10 10 ADCELP C[N@H+]1CC[C@@H]([NH3+])[C@@H]1c1ccccc1O 75120463 572822749 /nfs/dbraw/zinc/82/27/49/572822749.db2.gz CGNVQOHCXXCWSV-KOLCDFICSA-N 2 2 192.262 1.096 10 10 ADCELP CCn1cc[nH+]c1/C=C/CC[NH2+]C 86571221 572955153 /nfs/dbraw/zinc/95/51/53/572955153.db2.gz UGWVNLSCBPEMCX-GQCTYLIASA-N 2 2 179.267 1.526 10 10 ADCELP CCCn1cc[nH+]c1/C=C/CC[NH2+]C 86571043 572955502 /nfs/dbraw/zinc/95/55/02/572955502.db2.gz WIJBNISJDWGZCC-GQCTYLIASA-N 2 2 193.294 1.916 10 10 ADCELP C[NH2+]CC/C=C/c1[nH+]ccn1C 86571193 572955517 /nfs/dbraw/zinc/95/55/17/572955517.db2.gz PVUSAJGMYNCDKT-HWKANZROSA-N 2 2 165.240 1.043 10 10 ADCELP CCn1cc[nH+]c1/C=C/CC[NH3+] 86571008 572956519 /nfs/dbraw/zinc/95/65/19/572956519.db2.gz PPNYKKSDFATDHR-HWKANZROSA-N 2 2 165.240 1.265 10 10 ADCELP CCCn1cc[nH+]c1/C=C/CC[NH3+] 86570852 572956338 /nfs/dbraw/zinc/95/63/38/572956338.db2.gz YPIVXNAHMSSTIC-HWKANZROSA-N 2 2 179.267 1.655 10 10 ADCELP CCn1cc[nH+]c1/C(C)=C/CC[NH3+] 86570822 572956364 /nfs/dbraw/zinc/95/63/64/572956364.db2.gz GVODDADCYKFHOL-WEVVVXLNSA-N 2 2 179.267 1.655 10 10 ADCELP Cn1cc[nH+]c1/C=C/CC[NH2+]C1CC1 86571900 572956817 /nfs/dbraw/zinc/95/68/17/572956817.db2.gz QAWGDESOVGEJAI-DUXPYHPUSA-N 2 2 191.278 1.575 10 10 ADCELP CC[NH2+]CC/C=C(/C)c1[nH+]ccn1C 86572584 572956910 /nfs/dbraw/zinc/95/69/10/572956910.db2.gz FZGGFIWHHUNNQQ-POHAHGRESA-N 2 2 193.294 1.823 10 10 ADCELP CC[NH2+]CC/C=C/c1[nH+]ccn1C 86571407 572956941 /nfs/dbraw/zinc/95/69/41/572956941.db2.gz HINKBMKGXCQQRP-GQCTYLIASA-N 2 2 179.267 1.433 10 10 ADCELP CCC[NH2+]CC/C=C/c1[nH+]ccn1C 86571585 572956979 /nfs/dbraw/zinc/95/69/79/572956979.db2.gz NQSQWMOTGMONLY-GQCTYLIASA-N 2 2 193.294 1.823 10 10 ADCELP C[NH2+]CC/C=C(/C)c1[nH+]ccn1C 86572404 572957272 /nfs/dbraw/zinc/95/72/72/572957272.db2.gz PLBSYDLNOOBFBU-UITAMQMPSA-N 2 2 179.267 1.433 10 10 ADCELP CC[NH2+]CC/C=C/c1[nH+]ccn1CC 86571432 572957447 /nfs/dbraw/zinc/95/74/47/572957447.db2.gz QGQBDTKRXVTBFV-FNORWQNLSA-N 2 2 193.294 1.916 10 10 ADCELP CCn1cc[nH+]c1/C(C)=C/CC[NH2+]C 86572429 572957788 /nfs/dbraw/zinc/95/77/88/572957788.db2.gz PNOANCIZSZRMDN-UXBLZVDNSA-N 2 2 193.294 1.916 10 10 ADCELP CC(C)[NH2+]CC/C=C/c1[nH+]ccn1C 86571744 572957853 /nfs/dbraw/zinc/95/78/53/572957853.db2.gz BTNGHDUYZJQPEO-GQCTYLIASA-N 2 2 193.294 1.821 10 10 ADCELP CC(C)c1[nH]c(CSCC[NH3+])c[nH+]1 238180383 572970449 /nfs/dbraw/zinc/97/04/49/572970449.db2.gz DUUKVIBVVGUIEW-UHFFFAOYSA-N 2 2 199.323 1.725 10 10 ADCELP CC(C)c1[nH]cc(CSCC[NH3+])[nH+]1 238180383 572970451 /nfs/dbraw/zinc/97/04/51/572970451.db2.gz DUUKVIBVVGUIEW-UHFFFAOYSA-N 2 2 199.323 1.725 10 10 ADCELP [NH3+][C@@H](C[NH2+]C1CC1)c1ccccc1O 258223306 573016324 /nfs/dbraw/zinc/01/63/24/573016324.db2.gz QYJNRSCYLSSKGV-JTQLQIEISA-N 2 2 192.262 1.144 10 10 ADCELP CCn1cc[nH+]c1/C(C)=C\CC[NH2+]C 211891112 573149759 /nfs/dbraw/zinc/14/97/59/573149759.db2.gz PNOANCIZSZRMDN-POHAHGRESA-N 2 2 193.294 1.916 10 10 ADCELP Nc1ccc([NH2+]CCC[NH3+])cc1 144243862 573442409 /nfs/dbraw/zinc/44/24/09/573442409.db2.gz BBTXLQCRYVJFBM-UHFFFAOYSA-N 2 2 165.240 1.030 10 10 ADCELP C/C(=C/CC[NH3+])c1[nH+]ccn1C 86570800 573487258 /nfs/dbraw/zinc/48/72/58/573487258.db2.gz UBGLNPVRKFWIMN-YWEYNIOJSA-N 2 2 165.240 1.172 10 10 ADCELP [NH3+]C[C@@H]([NH2+]C1CC1)c1ccccc1O 257839269 573642789 /nfs/dbraw/zinc/64/27/89/573642789.db2.gz LOLMTGQACVKORM-SNVBAGLBSA-N 2 2 192.262 1.144 10 10 ADCELP CC(C)[NH2+][C@@H](C[NH3+])c1ccccc1O 257843899 573666755 /nfs/dbraw/zinc/66/67/55/573666755.db2.gz MZVXJZNLNWFZNI-JTQLQIEISA-N 2 2 194.278 1.390 10 10 ADCELP C[N@@H+]1C[C@@H]([NH3+])C[C@@H]1c1ccccc1O 108340873 573766301 /nfs/dbraw/zinc/76/63/01/573766301.db2.gz LYBKFKLVTLDLTM-WCBMZHEXSA-N 2 2 192.262 1.096 10 10 ADCELP C[N@H+]1C[C@@H]([NH3+])C[C@@H]1c1ccccc1O 108340873 573766305 /nfs/dbraw/zinc/76/63/05/573766305.db2.gz LYBKFKLVTLDLTM-WCBMZHEXSA-N 2 2 192.262 1.096 10 10 ADCELP CC[NH2+]CC/C=C\c1[nH+]ccn1CC 211641522 573809126 /nfs/dbraw/zinc/80/91/26/573809126.db2.gz QGQBDTKRXVTBFV-ALCCZGGFSA-N 2 2 193.294 1.916 10 10 ADCELP CCn1cc[nH+]c1/C=C\CC[NH2+]C 211599996 573927840 /nfs/dbraw/zinc/92/78/40/573927840.db2.gz UGWVNLSCBPEMCX-XQRVVYSFSA-N 2 2 179.267 1.526 10 10 ADCELP Nc1ccc([NH2+]CC2(C[NH3+])CC2)cc1 841041268 582552079 /nfs/dbraw/zinc/55/20/79/582552079.db2.gz ZKMOCQFDRNDSEN-UHFFFAOYSA-N 2 2 191.278 1.420 10 10 ADCELP C[N@H+](CCC[NH3+])c1ccc(N)cc1 863558643 583311118 /nfs/dbraw/zinc/31/11/18/583311118.db2.gz QWEBVQFWORZHMD-UHFFFAOYSA-N 2 2 179.267 1.054 10 10 ADCELP C[N@@H+](CCC[NH3+])c1ccc(N)cc1 863558643 583311119 /nfs/dbraw/zinc/31/11/19/583311119.db2.gz QWEBVQFWORZHMD-UHFFFAOYSA-N 2 2 179.267 1.054 10 10 ADCELP C[C@@H]1CN(c2ccc([NH3+])cc2)CC[NH2+]1 35064833 132187986 /nfs/dbraw/zinc/18/79/86/132187986.db2.gz DJVJJFDZNRYSHR-SECBINFHSA-N 2 2 191.278 1.067 10 10 ADCELP C[C@H]1CN(c2ccc([NH3+])cc2)CC[NH2+]1 39115481 132189557 /nfs/dbraw/zinc/18/95/57/132189557.db2.gz DJVJJFDZNRYSHR-VIFPVBQESA-N 2 2 191.278 1.067 10 10 ADCELP CSc1ccc(O)c([C@H]([NH3+])C[NH3+])c1 72200539 168310863 /nfs/dbraw/zinc/31/08/63/168310863.db2.gz WQGPZSLJOSJOKV-MRVPVSSYSA-N 2 2 198.291 1.073 10 10 ADCELP CSc1ccc(O)c([C@@H]([NH3+])C[NH3+])c1 72200540 168311275 /nfs/dbraw/zinc/31/12/75/168311275.db2.gz WQGPZSLJOSJOKV-QMMMGPOBSA-N 2 2 198.291 1.073 10 10 ADCELP CSc1cccc([C@H]([NH3+])C[NH3+])c1O 72200537 168311939 /nfs/dbraw/zinc/31/19/39/168311939.db2.gz WDOOQEHCMHAQOI-SSDOTTSWSA-N 2 2 198.291 1.073 10 10 ADCELP CSc1cccc([C@@H]([NH3+])C[NH3+])c1O 72200538 168313211 /nfs/dbraw/zinc/31/32/11/168313211.db2.gz WDOOQEHCMHAQOI-ZETCQYMHSA-N 2 2 198.291 1.073 10 10 ADCELP C[C@@H](CNc1ccc([NH3+])cc1)[NH+](C)C 45105839 168348351 /nfs/dbraw/zinc/34/83/51/168348351.db2.gz USHBCFAEGKHPSC-VIFPVBQESA-N 2 2 193.294 1.631 10 10 ADCELP [NH3+]C[C@@H]([NH3+])c1c(O)cccc1Cl 72200281 169203114 /nfs/dbraw/zinc/20/31/14/169203114.db2.gz LQCHPHLZSYPKMO-ZCFIWIBFSA-N 2 2 186.642 1.004 10 10 ADCELP [NH3+]C[C@@H]([NH3+])c1cc(Cl)ccc1O 72200279 169203167 /nfs/dbraw/zinc/20/31/67/169203167.db2.gz USJGRMOOSULNMB-SSDOTTSWSA-N 2 2 186.642 1.004 10 10 ADCELP [NH3+]C[C@@H]([NH3+])c1ccc(Cl)cc1O 72200283 169203551 /nfs/dbraw/zinc/20/35/51/169203551.db2.gz LDWXVTDBRMXOIC-SSDOTTSWSA-N 2 2 186.642 1.004 10 10 ADCELP [NH3+]C[C@@H]([NH3+])c1cccc(Cl)c1O 72200285 169203703 /nfs/dbraw/zinc/20/37/03/169203703.db2.gz VXOFZESMCDUNPO-SSDOTTSWSA-N 2 2 186.642 1.004 10 10 ADCELP [NH3+]C[C@H]([NH3+])c1cc(Cl)ccc1O 72200280 169212906 /nfs/dbraw/zinc/21/29/06/169212906.db2.gz USJGRMOOSULNMB-ZETCQYMHSA-N 2 2 186.642 1.004 10 10 ADCELP [NH3+]C[C@H]([NH3+])c1c(O)cccc1Cl 72200282 169213279 /nfs/dbraw/zinc/21/32/79/169213279.db2.gz LQCHPHLZSYPKMO-LURJTMIESA-N 2 2 186.642 1.004 10 10 ADCELP [NH3+]C[C@H]([NH3+])c1cccc(Cl)c1O 72200286 169213373 /nfs/dbraw/zinc/21/33/73/169213373.db2.gz VXOFZESMCDUNPO-ZETCQYMHSA-N 2 2 186.642 1.004 10 10 ADCELP [NH3+]C[C@H]([NH3+])c1ccc(Cl)cc1O 72200284 169213450 /nfs/dbraw/zinc/21/34/50/169213450.db2.gz LDWXVTDBRMXOIC-ZETCQYMHSA-N 2 2 186.642 1.004 10 10 ADCELP CC(C)c1cccc([C@H]([NH3+])C[NH3+])c1O 72200427 171109028 /nfs/dbraw/zinc/10/90/28/171109028.db2.gz QCLPTQGWISOVEZ-SNVBAGLBSA-N 2 2 194.278 1.474 10 10 ADCELP CC(C)c1cccc([C@@H]([NH3+])C[NH3+])c1O 72200428 171109340 /nfs/dbraw/zinc/10/93/40/171109340.db2.gz QCLPTQGWISOVEZ-JTQLQIEISA-N 2 2 194.278 1.474 10 10 ADCELP CCn1cc[nH+]c1C=C1CC([NH3+])C1 575559104 352670800 /nfs/dbraw/zinc/67/08/00/352670800.db2.gz FUMMMPNHADBDBA-UHFFFAOYSA-N 2 2 177.251 1.408 10 10 ADCELP CN(CC[NH+](C)C)c1ccc([NH3+])cc1 19730733 343059560 /nfs/dbraw/zinc/05/95/60/343059560.db2.gz BXIJUQJYXZCOFB-UHFFFAOYSA-N 2 2 193.294 1.267 10 10 ADCELP C[C@H](C[NH+](C)C)Nc1ccc([NH3+])cc1 116321856 343769127 /nfs/dbraw/zinc/76/91/27/343769127.db2.gz PITJZCFQWFIZDJ-SECBINFHSA-N 2 2 193.294 1.631 10 10 ADCELP C[C@@H](C[NH+](C)C)Nc1ccc([NH3+])cc1 116321854 343769132 /nfs/dbraw/zinc/76/91/32/343769132.db2.gz PITJZCFQWFIZDJ-VIFPVBQESA-N 2 2 193.294 1.631 10 10 ADCELP [NH3+]CC/C=C1/CCn2cc[nH+]c21 306218837 345111490 /nfs/dbraw/zinc/11/14/90/345111490.db2.gz SGIWHOSWVWCZPD-WAPJZHGLSA-N 2 2 163.224 1.019 10 10 ADCELP Cn1cc[nH+]c1C=C1CC[NH2+]CC1 575557501 352664376 /nfs/dbraw/zinc/66/43/76/352664376.db2.gz JIAHLIRRXCFVOR-UHFFFAOYSA-N 2 2 177.251 1.187 10 10 ADCELP Cn1cc[nH+]c1/C=C1/CC[C@H]([NH3+])C1 575560735 352678296 /nfs/dbraw/zinc/67/82/96/352678296.db2.gz MUBJHCIXQMNEOJ-FUOZMLNRSA-N 2 2 177.251 1.315 10 10 ADCELP Cn1cc[nH+]c1/C=C1/CC[C@@H]([NH3+])C1 575560736 352678476 /nfs/dbraw/zinc/67/84/76/352678476.db2.gz MUBJHCIXQMNEOJ-UFGYOYAJSA-N 2 2 177.251 1.315 10 10 ADCELP CCn1cc[nH+]c1/C=C1/CC[NH2+]C1 575562257 352685448 /nfs/dbraw/zinc/68/54/48/352685448.db2.gz ZTQHPZAMEJLSKO-CLFYSBASSA-N 2 2 177.251 1.280 10 10 ADCELP [NH3+]C[C@@H](c1ccccc1O)[NH+]1CCC1 257868082 573756390 /nfs/dbraw/zinc/75/63/90/573756390.db2.gz SLNKZSBQUVYMRB-JTQLQIEISA-N 2 2 192.262 1.098 10 10 ADCELP [NH3+]C[C@H](c1ccccc1O)[NH+]1CCC1 257868085 573757177 /nfs/dbraw/zinc/75/71/77/573757177.db2.gz SLNKZSBQUVYMRB-SNVBAGLBSA-N 2 2 192.262 1.098 10 10 ADCELP C[N@@H+]1C[C@H]([NH3+])C[C@@H]1c1ccccc1O 108340872 573768594 /nfs/dbraw/zinc/76/85/94/573768594.db2.gz LYBKFKLVTLDLTM-PSASIEDQSA-N 2 2 192.262 1.096 10 10 ADCELP C[N@H+]1C[C@H]([NH3+])C[C@@H]1c1ccccc1O 108340872 573768601 /nfs/dbraw/zinc/76/86/01/573768601.db2.gz LYBKFKLVTLDLTM-PSASIEDQSA-N 2 2 192.262 1.096 10 10 ADCELP