smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CCN3C(=O)N[C@H](CF)C3=O)CC2)cc1 ZINC000287155966 489465857 /nfs/dbraw/zinc/46/58/57/489465857.db2.gz AGZJNPSHSSBNOR-OAHLLOKOSA-N 1 1 350.394 0.707 10 10 FCCEMO COCCNC(=O)CN1CC[NH+](Cc2cc(C)cc(OC)c2O)CC1 ZINC000732524714 666885679 /nfs/dbraw/zinc/88/56/79/666885679.db2.gz QBDFLLOXJZUIJD-UHFFFAOYSA-N 1 1 351.447 0.589 10 10 FCCEMO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCSC[C@H]1CCO)cc2=O ZINC000759731813 667818263 /nfs/dbraw/zinc/81/82/63/667818263.db2.gz OBSADXUGLCTUKC-GFCCVEGCSA-N 1 1 366.443 0.911 10 10 FCCEMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCSC[C@H]1CCO)cc2=O ZINC000759731813 667818268 /nfs/dbraw/zinc/81/82/68/667818268.db2.gz OBSADXUGLCTUKC-GFCCVEGCSA-N 1 1 366.443 0.911 10 10 FCCEMO CS(=O)(=O)Nc1ccc(O)c(C(=O)NC[C@H]2CCCC[N@H+]2CCO)c1 ZINC000833558815 669935138 /nfs/dbraw/zinc/93/51/38/669935138.db2.gz FYUSSRFBDJNREN-CYBMUJFWSA-N 1 1 371.459 0.340 10 10 FCCEMO C[C@@H]1C[N@H+](CCO)[C@H](C)CN1C(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000841457856 670562396 /nfs/dbraw/zinc/56/23/96/670562396.db2.gz WKIOJRFMFZUUTL-VXGBXAGGSA-N 1 1 371.459 0.291 10 10 FCCEMO C[C@@H]1C[N@@H+](CCO)[C@H](C)CN1C(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000841457856 670562399 /nfs/dbraw/zinc/56/23/99/670562399.db2.gz WKIOJRFMFZUUTL-VXGBXAGGSA-N 1 1 371.459 0.291 10 10 FCCEMO COC(=O)c1ccc(O)c([C@@H](C)[NH2+]C2CN(S(=O)(=O)N(C)C)C2)c1 ZINC000858570262 671767586 /nfs/dbraw/zinc/76/75/86/671767586.db2.gz VMLFRFNMXRUTIO-SNVBAGLBSA-N 1 1 357.432 0.320 10 10 FCCEMO COc1ccc(N2CC[NH+](CCNC(=O)[C@@H](O)C(C)(C)O)CC2)cc1 ZINC000900408204 675679745 /nfs/dbraw/zinc/67/97/45/675679745.db2.gz XBFMERHOXILXHW-MRXNPFEDSA-N 1 1 351.447 0.065 10 10 FCCEMO CC[N@@H+]1CC[C@H]1CNC(=O)C(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC000897565650 1192812682 /nfs/dbraw/zinc/81/26/82/1192812682.db2.gz QKTPIXBGDJFEBM-YJBOKZPZSA-N 1 1 374.485 0.911 10 10 FCCEMO CC[N@H+]1CC[C@H]1CNC(=O)C(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC000897565650 1192812683 /nfs/dbraw/zinc/81/26/83/1192812683.db2.gz QKTPIXBGDJFEBM-YJBOKZPZSA-N 1 1 374.485 0.911 10 10 FCCEMO C[N@H+]1C[C@H](O)C[C@@]1(C)C(=O)NCc1cc(F)c(N2CCOCC2)c(F)c1 ZINC000909856535 1195799130 /nfs/dbraw/zinc/79/91/30/1195799130.db2.gz NQCQPRPLNGIJRA-ACJLOTCBSA-N 1 1 369.412 0.873 10 10 FCCEMO COC1CCN(c2ccc(C[N@H+]3C[C@H](C(N)=O)[C@H](C(N)=O)C3)cc2)CC1 ZINC001196091802 1208055176 /nfs/dbraw/zinc/05/51/76/1208055176.db2.gz CGNWNZFDIARKTF-CALCHBBNSA-N 1 1 360.458 0.320 10 10 FCCEMO COc1ccc(N2CCN(C[C@H](O)C[N@H+]3CC[C@@]4(O)C[C@H]4C3)CC2)cc1 ZINC000852539272 1209553367 /nfs/dbraw/zinc/55/33/67/1209553367.db2.gz RMCJZBSTRHJWOF-XKGZKEIXSA-N 1 1 361.486 0.635 10 10 FCCEMO C[N@H+]1C[C@H](O)C[C@]1(C)C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000900902794 1218051485 /nfs/dbraw/zinc/05/14/85/1218051485.db2.gz ZSHPCEMDDRZQLS-DNVCBOLYSA-N 1 1 365.449 0.858 10 10 FCCEMO Cn1cc[nH+]c1N1CCN(c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CC1 ZINC000757508452 1220173417 /nfs/dbraw/zinc/17/34/17/1220173417.db2.gz IXESDAUCYXYUCW-UHFFFAOYSA-N 1 1 358.358 0.986 10 10 FCCEMO COc1ccc(N2CC[NH+](CCNC(=O)NCc3cn(C)nn3)CC2)cc1 ZINC000782999559 1221205044 /nfs/dbraw/zinc/20/50/44/1221205044.db2.gz OYJZOAUMSKWYNA-UHFFFAOYSA-N 1 1 373.461 0.445 10 10 FCCEMO C[N@H+]1CCCC[C@@H]1CN1CCN(C(=O)C(=O)Nc2ccc(N)cc2)CC1 ZINC000841033234 1222805415 /nfs/dbraw/zinc/80/54/15/1222805415.db2.gz QJBOSQHMNSIUAP-QGZVFWFLSA-N 1 1 359.474 0.836 10 10 FCCEMO COc1ccc(N2CC[C@H](CNC(=O)N3CC[N@H+]4C[C@H](O)C[C@H]4C3)C2)cc1 ZINC000847386918 1245336868 /nfs/dbraw/zinc/33/68/68/1245336868.db2.gz IQCYKIFMAYVIMJ-BPQIPLTHSA-N 1 1 374.485 0.982 10 10 FCCEMO C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C(=O)N1Cc2cccc(O)c2C1 ZINC001329810360 1265857447 /nfs/dbraw/zinc/85/74/47/1265857447.db2.gz JVIUNCMADXYJHJ-AWEZNQCLSA-N 1 1 373.453 0.946 10 10 FCCEMO C[N@H+]1CCC[C@@H](N2CCN(C(=O)C(=O)N3Cc4cccc(O)c4C3)CC2)C1 ZINC001332019614 1266316899 /nfs/dbraw/zinc/31/68/99/1266316899.db2.gz SRZFWGXIJWBTPR-MRXNPFEDSA-N 1 1 372.469 0.473 10 10 FCCEMO CC[C@H](CO)[NH+]1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)CC1 ZINC000270783610 529386464 /nfs/dbraw/zinc/38/64/64/529386464.db2.gz SYXIAFWEXHZHCY-CYBMUJFWSA-N 1 1 371.459 0.292 10 10 FCCEMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CC[C@]3(CNC(=O)C3)C1)cc2=O ZINC000278977532 488908619 /nfs/dbraw/zinc/90/86/19/488908619.db2.gz YOASRGGFRSBXPH-KRWDZBQOSA-N 1 1 359.386 0.324 10 10 FCCEMO COC(=O)[C@H]1CC[N@@H+](CC(=O)N2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000298743477 489359292 /nfs/dbraw/zinc/35/92/92/489359292.db2.gz SYMUKXQNFBAFKZ-HNNXBMFYSA-N 1 1 361.442 0.839 10 10 FCCEMO CS(=O)(=O)N[C@H]1CC[N@H+](Cc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000093531094 674537805 /nfs/dbraw/zinc/53/78/05/674537805.db2.gz GDPYDQLPBVUHGM-AWEZNQCLSA-N 1 1 357.451 0.786 10 10 FCCEMO CS(=O)(=O)N[C@H]1CC[N@@H+](Cc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000093531094 674537808 /nfs/dbraw/zinc/53/78/08/674537808.db2.gz GDPYDQLPBVUHGM-AWEZNQCLSA-N 1 1 357.451 0.786 10 10 FCCEMO CN(C)S(=O)(=O)[C@@H]1CCC[N@@H+](Cc2cc3c(cc2O)OC[C@@H]3O)C1 ZINC000795654960 669052702 /nfs/dbraw/zinc/05/27/02/669052702.db2.gz WRWWAFVDYNWPGG-DOMZBBRYSA-N 1 1 356.444 0.674 10 10 FCCEMO C[N@H+]1C[C@H](O)C[C@]1(C)C(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000900269543 675671814 /nfs/dbraw/zinc/67/18/14/675671814.db2.gz PVPRNNYQCLACRB-RDTXWAMCSA-N 1 1 351.422 0.734 10 10 FCCEMO C[N@H+]1C[C@H](O)C[C@@]1(C)C(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000900269539 675671856 /nfs/dbraw/zinc/67/18/56/675671856.db2.gz PVPRNNYQCLACRB-KDOFPFPSSA-N 1 1 351.422 0.734 10 10 FCCEMO CN1CC[N@@H+](C)CC(C(=O)NCc2ccc(N3CCC(O)CC3)cc2)C1 ZINC000912709926 1196358726 /nfs/dbraw/zinc/35/87/26/1196358726.db2.gz YOSGDFRSAZEFQH-UHFFFAOYSA-N 1 1 360.502 0.757 10 10 FCCEMO C[N@H+]1CCC[C@H](NC(=O)C(=O)NCc2ccc(N3CCOCC3)cc2)C1 ZINC000788331818 1200949222 /nfs/dbraw/zinc/94/92/22/1200949222.db2.gz MJYRBDOFNAFTJD-INIZCTEOSA-N 1 1 360.458 0.350 10 10 FCCEMO COC(=O)c1ccc(O)c([C@H](C)[NH2+]C[C@@]23COCCN2C(=O)COC3)c1 ZINC000866554900 1209998692 /nfs/dbraw/zinc/99/86/92/1209998692.db2.gz VHMBYIMPZCVGRT-SGTLLEGYSA-N 1 1 364.398 0.457 10 10 FCCEMO CCN(C(=O)C(=O)NCc1ccc(N2CCOCC2)cc1)[C@H]1CC[N@@H+](C)C1 ZINC000827079109 1219000422 /nfs/dbraw/zinc/00/04/22/1219000422.db2.gz SDDVLBGYFZLOJV-SFHVURJKSA-N 1 1 374.485 0.692 10 10 FCCEMO COC(=O)[C@]1(N2CC[NH+](Cc3cc4c(cc3O)OCO4)CC2)CCOC1 ZINC001118883569 1221840377 /nfs/dbraw/zinc/84/03/77/1221840377.db2.gz ACNZMDXWFYWMON-SFHVURJKSA-N 1 1 364.398 0.571 10 10 FCCEMO COc1cc(C)cc(C[NH+]2CCN(CC(=O)N3CCOCC3)CC2)c1O ZINC000918067029 1245565111 /nfs/dbraw/zinc/56/51/11/1245565111.db2.gz VSDWBDLLEACGEI-UHFFFAOYSA-N 1 1 363.458 0.686 10 10 FCCEMO C[N@H+]1C[C@@H]2CC[C@H](NC(=O)c3cc(NS(C)(=O)=O)ccc3O)[C@@H]2C1 ZINC001529330064 1267054529 /nfs/dbraw/zinc/05/45/29/1267054529.db2.gz XXEGSYUEKNWDBN-GDLCADMTSA-N 1 1 353.444 0.834 10 10 FCCEMO COCC[N@@H+](C)CCN1C[C@H](NC(=O)c2ccc(C)c(O)c2O)CC1=O ZINC001642000335 1282987341 /nfs/dbraw/zinc/98/73/41/1282987341.db2.gz GRRPNSLPKFWILU-CYBMUJFWSA-N 1 1 365.430 0.315 10 10 FCCEMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+](C)[C@@H](CC(C)C)C(N)=O)cc2=O ZINC001648139779 1291105134 /nfs/dbraw/zinc/10/51/34/1291105134.db2.gz PKTBLYLSXHKVSC-ZDUSSCGKSA-N 1 1 363.418 0.943 10 10 FCCEMO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](C)[C@@H](CC(C)C)C(N)=O)cc2=O ZINC001648139779 1291105138 /nfs/dbraw/zinc/10/51/38/1291105138.db2.gz PKTBLYLSXHKVSC-ZDUSSCGKSA-N 1 1 363.418 0.943 10 10 FCCEMO C[NH+]1CCN(c2ccc(CN3CCO[C@@H](CC(N)=O)C3)cc2F)CC1 ZINC001329077291 871810568 /nfs/dbraw/zinc/81/05/68/871810568.db2.gz BKVZPTCRGUPYNB-HNNXBMFYSA-N 1 1 350.438 0.654 10 10 FCCEMO COCC[N@H+]1CCCN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)CC1 ZINC000267141524 229375145 /nfs/dbraw/zinc/37/51/45/229375145.db2.gz HECGOOPJRPTDIV-UHFFFAOYSA-N 1 1 371.459 0.558 10 10 FCCEMO CN1CCN(c2ccc(C[N@@H+]3CCC[C@@H](CS(N)(=O)=O)C3)cc2)CC1 ZINC000775689075 668226680 /nfs/dbraw/zinc/22/66/80/668226680.db2.gz ZCCJHQHPDZBVPH-QGZVFWFLSA-N 1 1 366.531 0.939 10 10 FCCEMO CN1CCN(c2ccc(C[N@H+]3CCC[C@@H](CS(N)(=O)=O)C3)cc2)CC1 ZINC000775689075 668226682 /nfs/dbraw/zinc/22/66/82/668226682.db2.gz ZCCJHQHPDZBVPH-QGZVFWFLSA-N 1 1 366.531 0.939 10 10 FCCEMO COc1ccc(N2CCN(C[C@H](O)C[N@@H+](C)CCCCO)CC2)cc1 ZINC000788281611 668822254 /nfs/dbraw/zinc/82/22/54/668822254.db2.gz MEQKRQMOJMPPGT-GOSISDBHSA-N 1 1 351.491 0.882 10 10 FCCEMO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1C[C@H](O)C[C@H]1COC)cc2=O ZINC000844393361 670921751 /nfs/dbraw/zinc/92/17/51/670921751.db2.gz RPHOITXWSQICLM-NWDGAFQWSA-N 1 1 350.375 0.193 10 10 FCCEMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1C[C@H](O)C[C@H]1COC)cc2=O ZINC000844393361 670921753 /nfs/dbraw/zinc/92/17/53/670921753.db2.gz RPHOITXWSQICLM-NWDGAFQWSA-N 1 1 350.375 0.193 10 10 FCCEMO CC[N@@H+]1CC[C@@H]1CNC(=O)C(=O)NC1CCN(c2ccc(OC)cc2)CC1 ZINC000897640465 1192839871 /nfs/dbraw/zinc/83/98/71/1192839871.db2.gz NFUUOSJEDUUZOX-QGZVFWFLSA-N 1 1 374.485 0.991 10 10 FCCEMO CC[N@H+]1CC[C@@H]1CNC(=O)C(=O)NC1CCN(c2ccc(OC)cc2)CC1 ZINC000897640465 1192839873 /nfs/dbraw/zinc/83/98/73/1192839873.db2.gz NFUUOSJEDUUZOX-QGZVFWFLSA-N 1 1 374.485 0.991 10 10 FCCEMO Cn1ccnc(N2CC[NH+](Cc3cc4c(cc3O)OC[C@H]4O)CC2)c1=O ZINC000768465611 1200159950 /nfs/dbraw/zinc/15/99/50/1200159950.db2.gz IVTKHZWEWBNGQQ-OAHLLOKOSA-N 1 1 358.398 0.234 10 10 FCCEMO COc1ccc(N2CC[NH+](CCNC(=O)C3(C(=O)N(C)C)CC3)CC2)cc1 ZINC000806847187 1202779028 /nfs/dbraw/zinc/77/90/28/1202779028.db2.gz JGQPAZSUYVVBCP-UHFFFAOYSA-N 1 1 374.485 0.802 10 10 FCCEMO COc1ccc(N2CC[C@H](C[NH2+]C[C@H](O)CN3CCN(C)CC3)C2)cc1 ZINC000819379737 1203156480 /nfs/dbraw/zinc/15/64/80/1203156480.db2.gz KULIZDTYZUZIIG-MJGOQNOKSA-N 1 1 362.518 0.719 10 10 FCCEMO C[C@H]1CC[N@@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C[C@H]1O ZINC001192849896 1207848534 /nfs/dbraw/zinc/84/85/34/1207848534.db2.gz VCIOEWAPZYKXSM-KBXCAEBGSA-N 1 1 365.449 0.981 10 10 FCCEMO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCNC(=O)CC13CCC3)cc2=O ZINC001197565560 1208175955 /nfs/dbraw/zinc/17/59/55/1208175955.db2.gz UXJORPQWSYQWHD-UHFFFAOYSA-N 1 1 373.413 0.856 10 10 FCCEMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCNC(=O)CC13CCC3)cc2=O ZINC001197565560 1208175957 /nfs/dbraw/zinc/17/59/57/1208175957.db2.gz UXJORPQWSYQWHD-UHFFFAOYSA-N 1 1 373.413 0.856 10 10 FCCEMO CCN1CCN(c2ccc(CNC(=O)C3=NO[C@@H](C[NH3+])C3)cc2F)CC1 ZINC000852872412 1209571731 /nfs/dbraw/zinc/57/17/31/1209571731.db2.gz GOHWVAFCNIYLCZ-CQSZACIVSA-N 1 1 363.437 0.687 10 10 FCCEMO CN(C)c1ccc(CNC(=O)C(=O)N2CC[C@@H]3[C@@H]2CCC[N@H+]3CCO)cc1 ZINC000929236827 1211624311 /nfs/dbraw/zinc/62/43/11/1211624311.db2.gz DMIOYSUEKDRQAE-MSOLQXFVSA-N 1 1 374.485 0.426 10 10 FCCEMO CN(C)c1ccc(CNC(=O)C(=O)NC[C@@H]2CC[N@H+]2C2CCOCC2)cc1 ZINC000929237604 1211624355 /nfs/dbraw/zinc/62/43/55/1211624355.db2.gz UARQUKDCFJIAHP-SFHVURJKSA-N 1 1 374.485 0.738 10 10 FCCEMO C[N@H+]1C[C@H](O)C[C@@]1(C)C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000900902793 1218051570 /nfs/dbraw/zinc/05/15/70/1218051570.db2.gz ZSHPCEMDDRZQLS-BEFAXECRSA-N 1 1 365.449 0.858 10 10 FCCEMO CCC[N@H+]1CC[C@H](NC(=O)C(=O)N[C@H]2CCN(c3ccc(OC)cc3)C2)C1 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