smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](CO)c3ccc(F)cc3)ccc2C)cc1 ZINC001298407831 1064238452 /nfs/dbraw/zinc/23/84/52/1064238452.db2.gz RNPUYTUSFKMWCU-OAQYLSRUSA-N -1 3 458.511 3.407 20 0 JGADHM O=C(C[N-]S(=O)(=O)c1ccc(Br)s1)NC[C@H]1CCC[C@@H]1c1ccccc1 ZINC001298514147 1064286816 /nfs/dbraw/zinc/28/68/16/1064286816.db2.gz UXYZPIILDWPJSH-HUUCEWRRSA-N -1 3 457.415 3.489 20 0 JGADHM Cn1c2cc([O-])c(NC(=O)C[C@H]3c4ccccc4CN3C(=O)OC(C)(C)C)cc2n(C)c1=O ZINC001298799818 1064596939 /nfs/dbraw/zinc/59/69/39/1064596939.db2.gz IPBJJWGDJUIZEN-KRWDZBQOSA-N -1 3 452.511 3.403 20 0 JGADHM Cn1cc(-c2nnc(N3CCC(C[N-]C(=O)C(F)(F)F)CC3)n2CCCOc2ccccc2)cn1 ZINC001298809190 1064610026 /nfs/dbraw/zinc/61/00/26/1064610026.db2.gz BYSQJYAHVRAYFP-UHFFFAOYSA-N -1 3 491.518 3.043 20 0 JGADHM Cn1cccc1-c1nnc(N2CCC(C[N-]C(=O)C(F)(F)F)CC2)n1CCSCC(F)(F)F ZINC001298857744 1064660431 /nfs/dbraw/zinc/66/04/31/1064660431.db2.gz FTKVTDBFFAXAMS-UHFFFAOYSA-N -1 3 498.497 3.474 20 0 JGADHM CCc1c(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2Cl)nnn1Cc1ccc(F)cc1 ZINC001298901694 1064705222 /nfs/dbraw/zinc/70/52/22/1064705222.db2.gz ZAMFWXLKCXLDQQ-UHFFFAOYSA-N -1 3 451.911 3.305 20 0 JGADHM COc1cc(OC)cc(C(=O)Nc2ccc([O-])c(C(=O)NCCNc3nc(C)cs3)c2)c1 ZINC001299090470 1064895714 /nfs/dbraw/zinc/89/57/14/1064895714.db2.gz QYDJGRIZQRBIBV-UHFFFAOYSA-N -1 3 456.524 3.269 20 0 JGADHM O=C(Nc1ccn(C2CCOCC2)n1)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl ZINC001300948337 1065751636 /nfs/dbraw/zinc/75/16/36/1065751636.db2.gz DBBMFDUTKCJYNH-UHFFFAOYSA-N -1 3 459.355 3.234 20 0 JGADHM COC[C@@H](C)Cn1c([C@@H]2CCO[C@H]2C(C)(C)C)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC001300993232 1065810698 /nfs/dbraw/zinc/81/06/98/1065810698.db2.gz ZTHVOGXPLYPETJ-VLCRHTCISA-N -1 3 485.629 3.147 20 0 JGADHM CC(C)(C)OC(=O)NCc1cc(=O)[n-]c(CNC(=O)CCc2ccc(-c3ccccc3)[nH]2)n1 ZINC001301140313 1065978422 /nfs/dbraw/zinc/97/84/22/1065978422.db2.gz KWAMFRULEICAJS-UHFFFAOYSA-N -1 3 451.527 3.451 20 0 JGADHM COc1cccc(C2(C(=O)NCc3nc(CNC(=O)OC(C)(C)C)cc(=O)[n-]3)CCCC2)c1 ZINC001301140643 1065979021 /nfs/dbraw/zinc/97/90/21/1065979021.db2.gz PQKPXUNUPFULSG-UHFFFAOYSA-N -1 3 456.543 3.344 20 0 JGADHM Cc1cc(Br)ccc1C(=O)NCc1nc(CNC(=O)OC(C)(C)C)cc(=O)[n-]1 ZINC001301141621 1065979496 /nfs/dbraw/zinc/97/94/96/1065979496.db2.gz XHTRTFQJKQNWTD-UHFFFAOYSA-N -1 3 451.321 3.208 20 0 JGADHM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H]3CCC[C@H]3C(=O)OC)ccc2C)cc1 ZINC001301430771 1066228923 /nfs/dbraw/zinc/22/89/23/1066228923.db2.gz AKDRFXODEZOILV-UXHICEINSA-N -1 3 460.552 3.266 20 0 JGADHM COc1cc(OC)cc(C(=O)Nc2ccc([O-])c(C(=O)NCCc3ccc(OC)nc3)c2)c1 ZINC001302103255 1066537187 /nfs/dbraw/zinc/53/71/87/1066537187.db2.gz ADGHQKWENOQNNH-UHFFFAOYSA-N -1 3 451.479 3.038 20 0 JGADHM Cc1nc2c(c(=O)[n-]1)CN(C(=O)c1ccccc1N(C)C(=O)c1ccc(Br)o1)C2 ZINC001301715361 1066617388 /nfs/dbraw/zinc/61/73/88/1066617388.db2.gz GAZHNGGKJZHPKP-UHFFFAOYSA-N -1 3 457.284 3.279 20 0 JGADHM COc1cc(C(=O)Nc2ccc(Br)cc2-c2nnn[n-]2)cnc1Br ZINC001301895686 1066916667 /nfs/dbraw/zinc/91/66/67/1066916667.db2.gz ZEUPERIQTXIHLW-UHFFFAOYSA-N -1 3 454.082 3.048 20 0 JGADHM COc1cc(C(=O)Nc2ccc(Br)cc2-c2nn[n-]n2)cnc1Br ZINC001301895686 1066916676 /nfs/dbraw/zinc/91/66/76/1066916676.db2.gz ZEUPERIQTXIHLW-UHFFFAOYSA-N -1 3 454.082 3.048 20 0 JGADHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)NC3(c4ncon4)CCCC3)ccc2C)cc1 ZINC001303980825 1067028389 /nfs/dbraw/zinc/02/83/89/1067028389.db2.gz DZOLIRIQGSJGIS-UHFFFAOYSA-N -1 3 456.524 3.387 20 0 JGADHM CC(C)C(C)(C)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001302477842 1067078926 /nfs/dbraw/zinc/07/89/26/1067078926.db2.gz GNGHHBBAIGSIAN-UHFFFAOYSA-N -1 3 491.596 3.276 20 0 JGADHM CCN1C[C@@H](NC(=O)c2ccc3c(c2)[n-]c(=S)n(CCc2ccccc2)c3=O)C(C)(C)C1 ZINC001304040910 1067084589 /nfs/dbraw/zinc/08/45/89/1067084589.db2.gz CECRAAWMTWDTEP-OAQYLSRUSA-N -1 3 450.608 3.388 20 0 JGADHM CCCOc1ccccc1C(=O)CNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2F)c[nH]1 ZINC001302586340 1067223888 /nfs/dbraw/zinc/22/38/88/1067223888.db2.gz PWHNZHQVHFMQTI-UHFFFAOYSA-N -1 3 459.499 3.356 20 0 JGADHM Cc1ccc(C(=O)NCCC(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)OC(C)(C)C)c([O-])c1 ZINC001304180946 1067229834 /nfs/dbraw/zinc/22/98/34/1067229834.db2.gz CLKPHZPLKNRZOB-DENIHFKCSA-N -1 3 453.539 3.127 20 0 JGADHM O=C(CNC(=O)c1c(F)ccc(S(=O)(=O)[N-]C2CC2)c1F)c1cc2ccccc2s1 ZINC001302822509 1067411512 /nfs/dbraw/zinc/41/15/12/1067411512.db2.gz LRBXAEJPHMDGHN-UHFFFAOYSA-N -1 3 450.488 3.233 20 0 JGADHM CC(C)Cc1nnc(N2CCN(C(=O)c3ccccc3[O-])CC2)n1CCCC1CCOCC1 ZINC001302939077 1067512571 /nfs/dbraw/zinc/51/25/71/1067512571.db2.gz ALKJWRUZHGEFMQ-UHFFFAOYSA-N -1 3 455.603 3.351 20 0 JGADHM CC(C)Cc1nnc(N2CCN(C(=O)c3ccc([O-])cc3)CC2)n1CCC[C@H]1CCCCO1 ZINC001302939605 1067513349 /nfs/dbraw/zinc/51/33/49/1067513349.db2.gz HGXOJEFGPKTLGY-JOCHJYFZSA-N -1 3 455.603 3.494 20 0 JGADHM CC(C)Cc1nnc(N2CCN(C(=O)c3ccccc3[O-])CC2)n1CCCNc1ccccn1 ZINC001302940150 1067514275 /nfs/dbraw/zinc/51/42/75/1067514275.db2.gz UIGBDRTZQUMQMU-UHFFFAOYSA-N -1 3 463.586 3.042 20 0 JGADHM CC(C)Cc1nnc(N2CCN(C(=O)c3ccc([O-])cc3)CC2)n1CC1C[C@@H](C)O[C@H](C)C1 ZINC001302940233 1067514350 /nfs/dbraw/zinc/51/43/50/1067514350.db2.gz WYDKXODQWSWXQO-RTBURBONSA-N -1 3 455.603 3.348 20 0 JGADHM CC(C)CC[C@](C)(O)Cn1c(-c2ccccn2)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001303008689 1067563345 /nfs/dbraw/zinc/56/33/45/1067563345.db2.gz OKJHAAUFVYZZNU-SANMLTNESA-N -1 3 478.597 3.195 20 0 JGADHM O=C(c1ccc([O-])cc1)N1CCN(c2nnc(Cc3ccccn3)n2CCSC(F)(F)F)CC1 ZINC001303052776 1067592668 /nfs/dbraw/zinc/59/26/68/1067592668.db2.gz KLEZFGOYFVBTFF-UHFFFAOYSA-N -1 3 492.527 3.185 20 0 JGADHM C[C@H]1CCOCCN1C(=O)c1cc(S(=O)(=O)[N-]Cc2cccnc2)c(Cl)cc1Cl ZINC001304605557 1067672351 /nfs/dbraw/zinc/67/23/51/1067672351.db2.gz GMFWZZGAKJOPBM-ZDUSSCGKSA-N -1 3 458.367 3.118 20 0 JGADHM CCOC(=O)[C@@H]1Cc2cc(F)ccc2N(C(=O)Cc2c(C)nc(-c3cccnc3)[n-]c2=O)C1 ZINC001303211502 1067748905 /nfs/dbraw/zinc/74/89/05/1067748905.db2.gz DJZZFKXTSNYFTC-QGZVFWFLSA-N -1 3 450.470 3.003 20 0 JGADHM Cc1nnc(CCCn2c(N3CCN(C(=O)c4ccc([O-])cc4)CC3)nnc2C(C)(C)C)s1 ZINC001304778322 1067873779 /nfs/dbraw/zinc/87/37/79/1067873779.db2.gz HELNLTUEBKSLJZ-UHFFFAOYSA-N -1 3 469.615 3.036 20 0 JGADHM CN(C[C@@H]1CN(c2ccccc2)C(=O)O1)C(=O)c1c[n-]c2ccc(Br)cc2c1=O ZINC001303390826 1067920525 /nfs/dbraw/zinc/92/05/25/1067920525.db2.gz MWEGXBXDYBXMNJ-OAHLLOKOSA-N -1 3 456.296 3.388 20 0 JGADHM Cc1cc(=O)[n-]c(N2CCC[C@H](NC(=O)c3[nH]nc(-c4ccccc4)c3Br)C2)n1 ZINC001303598269 1068123602 /nfs/dbraw/zinc/12/36/02/1068123602.db2.gz WADCJQMKXLJOEZ-AWEZNQCLSA-N -1 3 457.332 3.042 20 0 JGADHM Cc1ccc([O-])c(C(=O)Nc2nc(CC(=O)N3C[C@@H](Cc4ccccc4)[C@H](O)C3)cs2)c1 ZINC001305145347 1068246532 /nfs/dbraw/zinc/24/65/32/1068246532.db2.gz AQLAUXFPESKVJL-DYESRHJHSA-N -1 3 451.548 3.014 20 0 JGADHM Cc1cc(=O)[n-]c(N2CCN(C(=O)c3cc4c([nH]3)c(Cl)ccc4Br)CC2)n1 ZINC001303723082 1068273325 /nfs/dbraw/zinc/27/33/25/1068273325.db2.gz NWGVQYHFOIOLEE-UHFFFAOYSA-N -1 3 450.724 3.350 20 0 JGADHM Cc1csc(C[C@@H]2CCCN(C(=O)C[C@H](C)[N-]S(=O)(=O)c3cccnc3Cl)C2)n1 ZINC001303739776 1068299904 /nfs/dbraw/zinc/29/99/04/1068299904.db2.gz SXCUFAUTVXDGHF-ZFWWWQNUSA-N -1 3 457.021 3.038 20 0 JGADHM CCOc1cc(C(=O)OC)ccc1NC(=O)CS(=O)(=O)[N-]c1ccc(OC(C)C)cc1 ZINC001303755552 1068320032 /nfs/dbraw/zinc/32/00/32/1068320032.db2.gz BFKJVBWKKQRGQW-UHFFFAOYSA-N -1 3 450.513 3.040 20 0 JGADHM O=C(NCc1ccc(F)cc1)C1=NO[C@@]2(CCN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C2)C1 ZINC001164651706 719322177 /nfs/dbraw/zinc/32/21/77/719322177.db2.gz HPZDSURXHYOAFZ-SFHVURJKSA-N -1 3 471.892 3.144 20 0 JGADHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2CCN(CC(C)C)CC2)cc1 ZINC001164657189 719337614 /nfs/dbraw/zinc/33/76/14/719337614.db2.gz APDPQFFTJGNSNF-UHFFFAOYSA-N -1 3 482.610 3.167 20 0 JGADHM CN1C[C@H](COCC2CC2)[C@@H]2CCN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)CC[C@@H]2C1=O ZINC001164862498 721029116 /nfs/dbraw/zinc/02/91/16/721029116.db2.gz QPPDMQLPDPGGIY-ILXRZTDVSA-N -1 3 460.978 3.311 20 0 JGADHM O=S(=O)([N-]c1cc(F)ccc1F)c1ccc(N2C[C@H]3CN(Cc4nccs4)C[C@@H]3C2)nc1 ZINC001164790163 721431359 /nfs/dbraw/zinc/43/13/59/721431359.db2.gz XDMODHHKCQXAGH-HUUCEWRRSA-N -1 3 477.562 3.185 20 0 JGADHM O=S(=O)([N-]c1cccc(F)c1)c1cccnc1N1CC[C@@H]2CN(Cc3cccnc3)CCO[C@@H]2C1 ZINC001164973118 722148962 /nfs/dbraw/zinc/14/89/62/722148962.db2.gz AZAVDWAENJVERA-NFBKMPQASA-N -1 3 497.596 3.144 20 0 JGADHM COC(=O)c1cc2c([n-]1)nc(Cl)nc2N1CC[C@H]2OCCN(Cc3csc(C)n3)[C@@H]2CC1 ZINC001164987460 722183862 /nfs/dbraw/zinc/18/38/62/722183862.db2.gz ICTGCCRLRJZKNT-IAGOWNOFSA-N -1 3 476.990 3.033 20 0 JGADHM COC(=O)c1cc2c([n-]1)nc(Cl)nc2N1CC[C@H]2OCCN(Cc3csc(C)n3)[C@H]2CC1 ZINC001164987458 722183867 /nfs/dbraw/zinc/18/38/67/722183867.db2.gz ICTGCCRLRJZKNT-DLBZAZTESA-N -1 3 476.990 3.033 20 0 JGADHM COC(=O)c1cc2c([n-]1)nc(Cl)nc2N1CC[C@@H]2[C@H](CC1)OCCN2Cc1csc(C)n1 ZINC001164987463 722183887 /nfs/dbraw/zinc/18/38/87/722183887.db2.gz ICTGCCRLRJZKNT-SJORKVTESA-N -1 3 476.990 3.033 20 0 JGADHM Cc1nc(NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3F)c[nH]2)ccc1-c1cnn(C)c1 ZINC001298339275 1064208780 /nfs/dbraw/zinc/20/87/80/1064208780.db2.gz AQYRFMAZBXZKFF-UHFFFAOYSA-N -1 3 454.487 3.311 20 0 JGADHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H](CO)c3ccc(F)cc3)ccc2C)cc1 ZINC001298407830 1064238598 /nfs/dbraw/zinc/23/85/98/1064238598.db2.gz RNPUYTUSFKMWCU-NRFANRHFSA-N -1 3 458.511 3.407 20 0 JGADHM CC(=O)N1C[C@@H]2CCC[C@@H](NC(=O)c3ccc(S(=O)(=O)[N-]c4ccccc4F)cc3)[C@@H]2C1 ZINC001298842647 1064645243 /nfs/dbraw/zinc/64/52/43/1064645243.db2.gz ZTWNOLNNRQFLNS-FBBABVLZSA-N -1 3 459.543 3.003 20 0 JGADHM O=C(NOC/C=C/Cl)c1cc(S(=O)(=O)[N-]Cc2ccccn2)c(Cl)cc1Cl ZINC001298867871 1064671172 /nfs/dbraw/zinc/67/11/72/1064671172.db2.gz ALAXXDHJAZWVGG-HWKANZROSA-N -1 3 450.731 3.281 20 0 JGADHM Cc1cc2n[n-]c(NC(=O)[C@H]3CSCN3C(=O)c3ccc(C(C)(C)C)cc3)c2c(=O)n1C ZINC001299781049 1064979757 /nfs/dbraw/zinc/97/97/57/1064979757.db2.gz GKDBILIXZPFDBZ-QGZVFWFLSA-N -1 3 453.568 3.021 20 0 JGADHM O=C(NCc1cc(Cl)ccc1Br)c1nn(-c2ccc(F)cc2)c(=O)cc1[O-] ZINC001299868092 1065085971 /nfs/dbraw/zinc/08/59/71/1065085971.db2.gz OQUUMLAZHNRYFU-UHFFFAOYSA-N -1 3 452.667 3.220 20 0 JGADHM O=C(NCc1cc(Cl)ccc1Br)c1nn(-c2ccc(F)cc2)c([O-])cc1=O ZINC001299868092 1065085983 /nfs/dbraw/zinc/08/59/83/1065085983.db2.gz OQUUMLAZHNRYFU-UHFFFAOYSA-N -1 3 452.667 3.220 20 0 JGADHM Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3cc(-c4nccn4C)n[nH]3)cc2)c1C ZINC001299948311 1065223202 /nfs/dbraw/zinc/22/32/02/1065223202.db2.gz CRNAMWCVDKWSQK-UHFFFAOYSA-N -1 3 450.524 3.480 20 0 JGADHM CC(C)c1ncc2c(n1)CCN(C(=O)CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl)C2 ZINC001301277227 1066088141 /nfs/dbraw/zinc/08/81/41/1066088141.db2.gz IEKKQHSZHKYYSC-UHFFFAOYSA-N -1 3 457.383 3.160 20 0 JGADHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)Nc3ccc(CO)c(CO)c3)c2)cc1 ZINC001301533284 1066361394 /nfs/dbraw/zinc/36/13/94/1066361394.db2.gz CDRGRFIBXODAAO-UHFFFAOYSA-N -1 3 456.520 3.041 20 0 JGADHM CC(C)(C)Cc1nnc(N2CCN(C(=O)c3ccccc3[O-])CC2)n1CCn1cc(Cl)cn1 ZINC001302166917 1066631691 /nfs/dbraw/zinc/63/16/91/1066631691.db2.gz UWZCCRZYSXNTPG-UHFFFAOYSA-N -1 3 471.993 3.085 20 0 JGADHM Cc1[nH]c2ccc(F)cc2c1CCNC(=O)C[C@@H](C)[N-]S(=O)(=O)c1cccnc1Cl ZINC001302170396 1066639652 /nfs/dbraw/zinc/63/96/52/1066639652.db2.gz XLOLMFJVUUQBDB-GFCCVEGCSA-N -1 3 452.939 3.080 20 0 JGADHM CC(C)(C)OC(=O)N1CCC(c2cc(C(=O)NCc3cc(=O)[n-]c(C4CCC4)n3)on2)CC1 ZINC001301760618 1066698437 /nfs/dbraw/zinc/69/84/37/1066698437.db2.gz NZSGWRRUJUICBS-UHFFFAOYSA-N -1 3 457.531 3.482 20 0 JGADHM CC(C)(C)OC(=O)N1CCOc2ccccc2[C@@H]1C(=O)NCc1cc(=O)[n-]c(C2CCC2)n1 ZINC001301761266 1066699617 /nfs/dbraw/zinc/69/96/17/1066699617.db2.gz UPJSEXMKLBACIC-HXUWFJFHSA-N -1 3 454.527 3.437 20 0 JGADHM CC(C)(C)[C@@H]1OCC[C@H]1c1nnc(N2CCN(C(=O)c3ccccc3[O-])CC2)n1CCCCCO ZINC001302330153 1066931133 /nfs/dbraw/zinc/93/11/33/1066931133.db2.gz PEFWCEXZPIWOSR-IFMALSPDSA-N -1 3 485.629 3.027 20 0 JGADHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCCNc3cccc(C)n3)c2)cc1 ZINC001303958643 1067013115 /nfs/dbraw/zinc/01/31/15/1067013115.db2.gz HHOIXQFQZHYNSO-UHFFFAOYSA-N -1 3 454.552 3.350 20 0 JGADHM Cc1cc(=O)[n-]c(N2CCC(NC(=O)c3ccccc3C(=O)c3ccc(F)c(F)c3)CC2)n1 ZINC001303983667 1067031405 /nfs/dbraw/zinc/03/14/05/1067031405.db2.gz KPQRXCWXBBLBCV-UHFFFAOYSA-N -1 3 452.461 3.399 20 0 JGADHM O=C(Nc1ccc([O-])c(C(=O)N2CCN(Cc3ccc(O)cc3)CC2)c1)OCC(F)(F)F ZINC001302454575 1067056204 /nfs/dbraw/zinc/05/62/04/1067056204.db2.gz QPQZAGVQAQVUAF-UHFFFAOYSA-N -1 3 453.417 3.167 20 0 JGADHM C[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)c1nc(C(F)(F)F)n[n-]1 ZINC001304132335 1067170847 /nfs/dbraw/zinc/17/08/47/1067170847.db2.gz QNZVKGWXQZPAGU-LBPRGKRZSA-N -1 3 459.494 3.268 20 0 JGADHM CS[C@H](C)Cn1c(-c2ccc3c(c2)OCO3)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001302542994 1067175244 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MIMYVPYJNJOOTA-RISCZKNCSA-N -1 3 458.403 3.134 20 0 JGADHM O=C(NCc1cccc(OC(F)(F)F)c1)c1c(F)ccc(S(=O)(=O)[N-]C2CC2)c1F ZINC001305600779 1068864153 /nfs/dbraw/zinc/86/41/53/1068864153.db2.gz GJZWRXRSNTUTRB-UHFFFAOYSA-N -1 3 450.385 3.234 20 0 JGADHM CCC(CC)(Cn1c(-c2cccn2C)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1)OC ZINC001305689633 1069055106 /nfs/dbraw/zinc/05/51/06/1069055106.db2.gz CFNLBYXZKDLGBB-UHFFFAOYSA-N -1 3 466.586 3.157 20 0 JGADHM CCC(CC)(Cn1c(Cc2ccccn2)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1)OC ZINC001305697649 1069074297 /nfs/dbraw/zinc/07/42/97/1069074297.db2.gz HUXHDKYWQMXJLA-UHFFFAOYSA-N -1 3 478.597 3.137 20 0 JGADHM COC(=O)c1cc2c(nc1N1CCCC1)CCN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)CC2 ZINC001164778097 721308680 /nfs/dbraw/zinc/30/86/80/721308680.db2.gz WBBDAFLZFRJNNB-UHFFFAOYSA-N -1 3 469.945 3.351 20 0 JGADHM O=C1[C@H]2CCN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C[C@@H]2OCCN1Cc1cccc(F)c1 ZINC001164969329 722082293 /nfs/dbraw/zinc/08/22/93/722082293.db2.gz MUDDGFRGHPBYRL-GJZGRUSLSA-N -1 3 472.920 3.357 20 0 JGADHM O=C1C[C@@]2(CCN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C2)CN1c1ccc2c(c1)OCO2 ZINC001164999878 722220129 /nfs/dbraw/zinc/22/01/29/722220129.db2.gz SXWIFDAKEYEVCV-GOSISDBHSA-N -1 3 454.886 3.326 20 0 JGADHM