smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1n[n-]c(C(F)(F)F)n1)[C@@H]1CC(=O)N(Cc2ccco2)C1 ZINC000031277114 202203645 /nfs/dbraw/zinc/20/36/45/202203645.db2.gz DLLNAPQMSVHJHW-SSDOTTSWSA-N -1 1 343.265 1.404 50 0 EDAAMM Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)NCCCc1ccccc1 ZINC000065515204 202856304 /nfs/dbraw/zinc/85/63/04/202856304.db2.gz KKKRGNAHULSQFE-UHFFFAOYSA-N -1 1 338.411 1.931 50 0 EDAAMM CCn1c(CNC(=O)CCS(=O)(=O)C2CCCC2)n[n-]c1=S ZINC000071846976 203128234 /nfs/dbraw/zinc/12/82/34/203128234.db2.gz KEUZRHWWUDMDIA-UHFFFAOYSA-N -1 1 346.478 1.324 50 0 EDAAMM CCOc1ccccc1[C@H]1CC(c2c([O-])n(C)c(=S)[nH]c2=O)=NN1 ZINC000101763438 204020836 /nfs/dbraw/zinc/02/08/36/204020836.db2.gz JAGTURZFNXZJMU-SNVBAGLBSA-N -1 1 346.412 1.986 50 0 EDAAMM Cc1nc(-c2cccnc2)[n-]c(=O)c1CCC(=O)N(C)CC1CC1 ZINC000079297904 217205017 /nfs/dbraw/zinc/20/50/17/217205017.db2.gz APIWAFQGFZIANA-UHFFFAOYSA-N -1 1 326.400 1.941 50 0 EDAAMM O=C(Nc1ccc(F)cc1)N[C@H]1CCN(C(=O)c2ncccc2[O-])C1 ZINC000171142369 206664679 /nfs/dbraw/zinc/66/46/79/206664679.db2.gz GMDLZITXTHSEHU-ZDUSSCGKSA-N -1 1 344.346 1.963 50 0 EDAAMM CCc1ccc(S(=O)(=O)Nc2cn(C)nc2OC)cc1C(=O)[O-] ZINC000352317666 162113447 /nfs/dbraw/zinc/11/34/47/162113447.db2.gz MHUCYFFCFDVUNM-UHFFFAOYSA-N -1 1 339.373 1.490 50 0 EDAAMM O=C(c1ccc2ccccc2c1[O-])N1C[C@H](O)[C@@H](N2CCOCC2)C1 ZINC000220648514 280199467 /nfs/dbraw/zinc/19/94/67/280199467.db2.gz GFXOUEAFHSAELV-IRXDYDNUSA-N -1 1 342.395 1.063 50 0 EDAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1OC ZINC000005252797 440944364 /nfs/dbraw/zinc/94/43/64/440944364.db2.gz OBBBWLSLIDXDGX-UHFFFAOYSA-N -1 1 348.380 1.999 50 0 EDAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000004756839 440926794 /nfs/dbraw/zinc/92/67/94/440926794.db2.gz ITZKCGOUDFYEAL-UHFFFAOYSA-N -1 1 331.397 1.986 50 0 EDAAMM COc1ccc([C@@H]2CC(=O)Nc3nc(SC)[n-]c(=O)c32)cc1OC ZINC000009108699 441102663 /nfs/dbraw/zinc/10/26/63/441102663.db2.gz AVWWFMYXTJYWDF-VIFPVBQESA-N -1 1 347.396 1.983 50 0 EDAAMM Cc1nn(C)c(C)c1C=CC(=O)OCC(=O)c1ccc([O-])cc1O ZINC000018262635 441250224 /nfs/dbraw/zinc/25/02/24/441250224.db2.gz LFIQWOFELBGQGD-VOTSOKGWSA-N -1 1 330.340 1.887 50 0 EDAAMM NS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl ZINC000062930675 441311250 /nfs/dbraw/zinc/31/12/50/441311250.db2.gz WOLMUDZZWOSGLF-UHFFFAOYSA-N -1 1 346.817 1.788 50 0 EDAAMM COc1ccc(N[C@H](C(N)=O)c2ccccc2)cc1[N-]S(C)(=O)=O ZINC000030026613 441483311 /nfs/dbraw/zinc/48/33/11/441483311.db2.gz BEZGRXIXLIZDIP-HNNXBMFYSA-N -1 1 349.412 1.705 50 0 EDAAMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CC(=O)NCC(F)(F)F ZINC000075121516 441496810 /nfs/dbraw/zinc/49/68/10/441496810.db2.gz RUSZEIOCJGEHTJ-UHFFFAOYSA-N -1 1 326.278 1.361 50 0 EDAAMM CCn1ccnc1CN1CC[C@H](CNC(=O)c2ncccc2[O-])C1 ZINC000067773319 441678712 /nfs/dbraw/zinc/67/87/12/441678712.db2.gz ZXRBGEWBAFTPDG-CYBMUJFWSA-N -1 1 329.404 1.256 50 0 EDAAMM Cc1nc(C2([N-]S(=O)(=O)c3ncn(C)c3Cl)CCCC2)no1 ZINC000056054893 441684198 /nfs/dbraw/zinc/68/41/98/441684198.db2.gz SGLBJPUEUIJABM-UHFFFAOYSA-N -1 1 345.812 1.513 50 0 EDAAMM C[C@H](CO)NC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[n-]c1=O ZINC000092002548 441759929 /nfs/dbraw/zinc/75/99/29/441759929.db2.gz ASKKFCPTGVWUPV-VALILCMLSA-N -1 1 331.416 1.348 50 0 EDAAMM COc1ccc(CN2CCC3(CC2)NC(=O)C[C@H]3C(=O)[O-])c(OC)c1 ZINC000095352292 441910588 /nfs/dbraw/zinc/91/05/88/441910588.db2.gz UHIKGRLMSSLHSO-AWEZNQCLSA-N -1 1 348.399 1.259 50 0 EDAAMM C[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C)Cc2ccsc2)co1 ZINC000095439368 441928058 /nfs/dbraw/zinc/92/80/58/441928058.db2.gz MWSIRXUFFWAGBC-VIFPVBQESA-N -1 1 328.415 1.610 50 0 EDAAMM O=C([O-])[C@@H]1Cc2nc[nH]c2CN1Cc1ccccc1Cn1cccn1 ZINC000097136802 442173975 /nfs/dbraw/zinc/17/39/75/442173975.db2.gz JZGSXJOWTDEKAX-KRWDZBQOSA-N -1 1 337.383 1.666 50 0 EDAAMM O=c1cc(C(F)(F)F)nc(CN2CC[C@@](O)(C(F)(F)F)C2)[n-]1 ZINC000097021883 442156300 /nfs/dbraw/zinc/15/63/00/442156300.db2.gz XWNMATVGTRFZLM-VIFPVBQESA-N -1 1 331.216 1.700 50 0 EDAAMM CCc1csc(CNC(=O)[C@H](C)Sc2nc(C)cc(=O)[n-]2)n1 ZINC000220236872 443064836 /nfs/dbraw/zinc/06/48/36/443064836.db2.gz OISWPRWEBDTKKZ-VIFPVBQESA-N -1 1 338.458 1.894 50 0 EDAAMM O=C([O-])CC1S/C(=N/N=Cc2cc(Cl)ccc2O)NC1=O ZINC000254839343 443076926 /nfs/dbraw/zinc/07/69/26/443076926.db2.gz ZTMGGBGYGUODLF-VIFPVBQESA-N -1 1 327.749 1.442 50 0 EDAAMM COC(=O)[C@@H](CC(C)C)[N-]S(=O)(=O)[C@@]12CC[C@@H](CC1=O)C2(C)C ZINC000230225696 443134178 /nfs/dbraw/zinc/13/41/78/443134178.db2.gz HHFYSQZQKGUXOF-OZVIIMIRSA-N -1 1 345.461 1.641 50 0 EDAAMM CCOc1ccccc1S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C ZINC000241965604 443209170 /nfs/dbraw/zinc/20/91/70/443209170.db2.gz UUFLLWYAOVJBMM-AWEZNQCLSA-N -1 1 328.434 1.476 50 0 EDAAMM CCOC(=O)c1nc([C@@H](CC(C)C)NC(=O)Nc2ccnn2C)n[n-]1 ZINC000585119930 448698679 /nfs/dbraw/zinc/69/86/79/448698679.db2.gz AJVFPXBDPXOJOD-SNVBAGLBSA-N -1 1 349.395 1.624 50 0 EDAAMM CCOC(=O)c1nnc([C@@H](CC(C)C)NC(=O)Nc2ccnn2C)[n-]1 ZINC000585119930 448698683 /nfs/dbraw/zinc/69/86/83/448698683.db2.gz AJVFPXBDPXOJOD-SNVBAGLBSA-N -1 1 349.395 1.624 50 0 EDAAMM CCOC(=O)c1n[n-]c([C@@H](CC(C)C)NC(=O)Nc2ccnn2C)n1 ZINC000585119930 448698688 /nfs/dbraw/zinc/69/86/88/448698688.db2.gz AJVFPXBDPXOJOD-SNVBAGLBSA-N -1 1 349.395 1.624 50 0 EDAAMM CCNC(=O)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccccc32)CC1 ZINC000020727604 202053995 /nfs/dbraw/zinc/05/39/95/202053995.db2.gz PVQRPNLHOLQITD-QGZVFWFLSA-N -1 1 344.415 1.047 50 0 EDAAMM COc1cc2c(cc1OC)C(=O)[C@H](Sc1nc(N)cc(=O)[n-]1)C2 ZINC000032074939 202219808 /nfs/dbraw/zinc/21/98/08/202219808.db2.gz QWFDAICAVYVLPF-LLVKDONJSA-N -1 1 333.369 1.269 50 0 EDAAMM O=C([O-])[C@H]1CN(C(=O)c2cccc(OCC(F)(F)F)c2)CCN1 ZINC000071745588 203105395 /nfs/dbraw/zinc/10/53/95/203105395.db2.gz OUHYHLAHYSOZKU-LLVKDONJSA-N -1 1 332.278 1.126 50 0 EDAAMM O=C([O-])[C@@H]1Cc2nc[nH]c2CN1Cc1cnc(N2CCCCC2)nc1 ZINC000097681837 304150625 /nfs/dbraw/zinc/15/06/25/304150625.db2.gz GSOJSUHDNRTRMH-HNNXBMFYSA-N -1 1 342.403 1.202 50 0 EDAAMM Cc1nc2[n-]cnn2c(=O)c1CCC(=O)Nc1nc2c(s1)CCC2 ZINC000105817162 204165053 /nfs/dbraw/zinc/16/50/53/204165053.db2.gz LDRHCSPZBVJXAQ-UHFFFAOYSA-N -1 1 344.400 1.655 50 0 EDAAMM Cc1ccc(S(=O)(=O)NCCN2CCC[C@H](C)C2)cc1C(=O)[O-] ZINC000237502505 139052663 /nfs/dbraw/zinc/05/26/63/139052663.db2.gz JAMSMVVVHMOSOA-LBPRGKRZSA-N -1 1 340.445 1.703 50 0 EDAAMM COc1ccc(NC(=O)CSc2nc(C)c(CCO)c(=O)[n-]2)cc1 ZINC000011905691 207020040 /nfs/dbraw/zinc/02/00/40/207020040.db2.gz DCGJUEAGNDSAFM-UHFFFAOYSA-N -1 1 349.412 1.353 50 0 EDAAMM Cc1cc(C)c(S(=O)(=O)Nc2cnn(C)c2)c(C)c1CC(=O)[O-] ZINC000181219540 207902732 /nfs/dbraw/zinc/90/27/32/207902732.db2.gz JFRRECBMYMUAKA-UHFFFAOYSA-N -1 1 337.401 1.773 50 0 EDAAMM CO[C@]12CCN(Cc3cscn3)[C@H]1C[C@@H](OCC(=O)[O-])CC2 ZINC000299789673 258095493 /nfs/dbraw/zinc/09/54/93/258095493.db2.gz AANKTCBZBQRXHZ-KCQAQPDRSA-N -1 1 326.418 1.756 50 0 EDAAMM COc1ccc([N-]S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000000302378 440812991 /nfs/dbraw/zinc/81/29/91/440812991.db2.gz GATPGFOTCHYSSQ-UHFFFAOYSA-N -1 1 342.398 1.143 50 0 EDAAMM Cn1c(Cc2csc(NC(=O)c3ccc[nH]c3=O)n2)n[n-]c1=S ZINC000045074828 440946275 /nfs/dbraw/zinc/94/62/75/440946275.db2.gz ZFBXMLYKGXJTCP-UHFFFAOYSA-N -1 1 348.413 1.466 50 0 EDAAMM O=C(Nc1cccc(O)c1)C([O-])=C1C(=O)Nc2ccccc2[S@@]1=O ZINC000004671321 440925074 /nfs/dbraw/zinc/92/50/74/440925074.db2.gz HLDPLTYQWPNUJU-JBEBIEQOSA-N -1 1 344.348 1.028 50 0 EDAAMM COc1cc(=O)[n-]c(SCC(=O)Nc2ccc(Cl)cn2)n1 ZINC000004999545 440933544 /nfs/dbraw/zinc/93/35/44/440933544.db2.gz ITBFVAUCFJPFFR-UHFFFAOYSA-N -1 1 326.765 1.558 50 0 EDAAMM CCCc1cc(=O)[n-]c(SCC(=O)NC(=O)NCCC(C)C)n1 ZINC000006505416 440996052 /nfs/dbraw/zinc/99/60/52/440996052.db2.gz YWCAKELSCOBFFK-UHFFFAOYSA-N -1 1 340.449 1.686 50 0 EDAAMM COc1ccc(C(=O)[N-]C(=O)COC(=O)c2ccc(F)cc2N)cc1 ZINC000009738772 441107014 /nfs/dbraw/zinc/10/70/14/441107014.db2.gz QDLIWUDHTSQGBG-UHFFFAOYSA-N -1 1 346.314 1.530 50 0 EDAAMM CSc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc(C)cc1)CC(=O)N2 ZINC000046073709 441078811 /nfs/dbraw/zinc/07/88/11/441078811.db2.gz YOAVPMBGHBCQGC-SNVBAGLBSA-N -1 1 344.396 1.865 50 0 EDAAMM CONC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1 ZINC000012584008 441136901 /nfs/dbraw/zinc/13/69/01/441136901.db2.gz RBEHCPVRYWRNIK-UHFFFAOYSA-N -1 1 336.369 1.787 50 0 EDAAMM Cn1nc(CN2Cc3[nH]cnc3C[C@H]2C(=O)[O-])c2c1cccc2Cl ZINC000097773143 441145033 /nfs/dbraw/zinc/14/50/33/441145033.db2.gz JTRJXYKDZSXEAX-AWEZNQCLSA-N -1 1 345.790 1.961 50 0 EDAAMM CCCc1n[n-]c(=S)n1CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000012879709 441146308 /nfs/dbraw/zinc/14/63/08/441146308.db2.gz JEWKBKAUDITPMG-UHFFFAOYSA-N -1 1 332.389 1.701 50 0 EDAAMM Cc1cc(=O)[n-]c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1 ZINC000013638238 441162458 /nfs/dbraw/zinc/16/24/58/441162458.db2.gz JHGNYVAKPMYQKJ-UHFFFAOYSA-N -1 1 331.353 1.384 50 0 EDAAMM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]Cc1cccc(OC)c1 ZINC000017306810 441241295 /nfs/dbraw/zinc/24/12/95/441241295.db2.gz GXPWQFSGMOLUII-UHFFFAOYSA-N -1 1 339.373 1.074 50 0 EDAAMM CC(C)n1c(=O)[nH]c([O-])c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c1=O ZINC000020610633 441264258 /nfs/dbraw/zinc/26/42/58/441264258.db2.gz XBOQCCIQABNTMN-OAHLLOKOSA-N -1 1 340.383 1.540 50 0 EDAAMM CCn1ncn2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2c1=O ZINC000065246770 441409068 /nfs/dbraw/zinc/40/90/68/441409068.db2.gz NFWNNNKGDSYGJC-UHFFFAOYSA-N -1 1 348.384 1.325 50 0 EDAAMM CSc1ccccc1NC(=O)CCC(=O)N[C@H](C)c1nn[n-]n1 ZINC000065431080 441432472 /nfs/dbraw/zinc/43/24/72/441432472.db2.gz AKHVAYYFNMZGFC-SECBINFHSA-N -1 1 334.405 1.518 50 0 EDAAMM Cc1cc(C[C@@H](C)Nc2nc(N)nc3ccc(C(=O)[O-])cc32)[nH]n1 ZINC000065432106 441432682 /nfs/dbraw/zinc/43/26/82/441432682.db2.gz AUFNCDJXRNWOTR-MRVPVSSYSA-N -1 1 326.360 1.985 50 0 EDAAMM O=C(NCCc1n[n-]c(=S)n1C1CC1)c1ccc2n[nH]nc2c1 ZINC000067079033 441604191 /nfs/dbraw/zinc/60/41/91/441604191.db2.gz WFWXZOPLMFXZTR-UHFFFAOYSA-N -1 1 329.389 1.519 50 0 EDAAMM Cc1ccc(-c2ncc(C(=O)N[C@@H]3CCc4n[nH]cc4C3)c(=O)[n-]2)cc1 ZINC000091305238 441693587 /nfs/dbraw/zinc/69/35/87/441693587.db2.gz HXACATPKPTUJGX-CQSZACIVSA-N -1 1 349.394 1.756 50 0 EDAAMM C[C@@H](CN(C)C(=O)c1ccc(F)c(Br)c1)c1nn[n-]n1 ZINC000124388355 441923653 /nfs/dbraw/zinc/92/36/53/441923653.db2.gz LKNIIRYSPSOVLP-ZETCQYMHSA-N -1 1 342.172 1.977 50 0 EDAAMM CNC(=O)[C@@H]([N-]C(=O)C(F)(F)C1(O)CCC1)c1ccc(F)c(F)c1 ZINC000095978169 441966807 /nfs/dbraw/zinc/96/68/07/441966807.db2.gz DJADAFZETFKNHC-NSHDSACASA-N -1 1 348.296 1.418 50 0 EDAAMM COc1c(C(=O)[N-]c2nnc(C)s2)nnn1Cc1ccccc1 ZINC000096183439 442056505 /nfs/dbraw/zinc/05/65/05/442056505.db2.gz VGOKEDKUJGZKIF-UHFFFAOYSA-N -1 1 330.373 1.747 50 0 EDAAMM Cc1ccc(C)c(NC(=O)CN2CCCC[C@@H]2c2nc(=O)[n-][nH]2)c1 ZINC000253431533 443069678 /nfs/dbraw/zinc/06/96/78/443069678.db2.gz WDQRPTZCKPNCJR-CQSZACIVSA-N -1 1 329.404 1.881 50 0 EDAAMM COc1cc(C(=O)[O-])cc(C(=O)N2CCC[C@@H]2c2n[nH]c(C)n2)c1 ZINC000426495866 447457786 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