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)C[C@@H]1Cc2[n-][nH]c(=O)c2[C@H](CCc2ccccc2)O1 ZINC000095565250 185380326 /nfs/dbraw/zinc/38/03/26/185380326.db2.gz MOGRHVHAVRPXAQ-ZBFHGGJFSA-N -1 1 300.402 3.777 3 0 DHAFMM O=C1[N-]C(=O)[C@H](Cc2ccc(Sc3ccccc3)cc2)S1 ZINC000045366322 183501545 /nfs/dbraw/zinc/50/15/45/183501545.db2.gz LFPRFJYPCFYBLV-AWEZNQCLSA-N -1 1 315.419 3.732 1 0 DHAFMM CC(C)N(Cc1cc(=O)[nH][n-]1)c1cc(Cl)cc(Cl)c1 ZINC000095580847 185381022 /nfs/dbraw/zinc/38/10/22/185381022.db2.gz CAQQTOOIUYTKNQ-UHFFFAOYSA-N -1 1 300.189 3.837 1 0 DHAFMM CC(C)C[C@@H]1O[C@H](CCc2ccccc2)Cc2[n-][nH]c(=O)c21 ZINC000095566468 185380192 /nfs/dbraw/zinc/38/01/92/185380192.db2.gz GITHUFZRRPXSCI-ZBFHGGJFSA-N -1 1 300.402 3.777 3 0 DHAFMM CC[C@@H](C)Sc1nc(CCc2ccccc2)c(C)c(=O)[n-]1 ZINC000005884754 181293220 /nfs/dbraw/zinc/29/32/20/181293220.db2.gz ZGHOLWZXGZRFLH-GFCCVEGCSA-N -1 1 302.443 3.754 1 0 DHAFMM Cc1ccc2ccc(C(=O)N[C@H](C)c3ccc(F)cc3)c([O-])c2n1 ZINC000040893914 183147106 /nfs/dbraw/zinc/14/71/06/183147106.db2.gz PLRRBGXHDRVSGY-GFCCVEGCSA-N -1 1 324.355 3.879 1 0 DHAFMM CC(C)(C)c1ccc(CSc2nc3[nH]cnc3c(=O)[n-]2)cc1 ZINC000073167696 191288225 /nfs/dbraw/zinc/28/82/25/191288225.db2.gz WVAGTSFJIVIWSM-UHFFFAOYSA-N -1 1 314.414 3.648 1 0 DHAFMM CCCCCCC(=O)Nc1ccc([C@H](F)[P@](=O)([O-])O)cc1 ZINC000072104876 191036537 /nfs/dbraw/zinc/03/65/37/191036537.db2.gz MYFQPMKFKNWBIR-CQSZACIVSA-N -1 1 317.297 3.741 1 0 DHAFMM CC[C@H](C)Sc1nc(Cc2ccc(F)cc2)c(C)c(=O)[n-]1 ZINC000013474599 181854131 /nfs/dbraw/zinc/85/41/31/181854131.db2.gz AMQMONNNPRLSBJ-JTQLQIEISA-N -1 1 306.406 3.699 1 0 DHAFMM CC[C@H](c1nc(SC)[n-]c(=O)c1C)c1c(F)cccc1F ZINC000072114833 191038262 /nfs/dbraw/zinc/03/82/62/191038262.db2.gz RRNSQHJIOGOBKC-VIFPVBQESA-N -1 1 310.369 3.620 1 0 DHAFMM Cc1cc(-c2cccc(C(=O)c3cc([O-])cc(F)c3)n2)ccc1O ZINC000073200420 191291599 /nfs/dbraw/zinc/29/15/99/191291599.db2.gz OLARUHSIAZSYRK-UHFFFAOYSA-N -1 1 323.323 3.838 1 0 DHAFMM CCc1ccc(-n2nc3c4ccc(C)cc4[n-]cc-3c2=O)s1 ZINC000147955302 186042663 /nfs/dbraw/zinc/04/26/63/186042663.db2.gz GMFXGEOXKLIAOQ-UHFFFAOYSA-N -1 1 309.394 3.799 1 0 DHAFMM O=c1cc(CCc2ccccc2)nc(SC2CCCC2)[n-]1 ZINC000005974525 181302701 /nfs/dbraw/zinc/30/27/01/181302701.db2.gz JWNSUMOAZVFTKE-UHFFFAOYSA-N -1 1 300.427 3.590 1 0 DHAFMM Cc1ccc2ccc(C(=O)N[C@@H](C)c3ccc(F)cc3)c([O-])c2n1 ZINC000040893911 183147034 /nfs/dbraw/zinc/14/70/34/183147034.db2.gz PLRRBGXHDRVSGY-LBPRGKRZSA-N -1 1 324.355 3.879 1 0 DHAFMM CCN(CC)C(=O)c1cc(-c2ccc(F)cc2F)ccc1[O-] ZINC000043017460 183328405 /nfs/dbraw/zinc/32/84/05/183328405.db2.gz MDGYMVYASNGSGV-UHFFFAOYSA-N -1 1 305.324 3.819 1 0 DHAFMM CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c([O-])c(F)c1O ZINC000058575893 184123085 /nfs/dbraw/zinc/12/30/85/184123085.db2.gz WDHZGMSZCVJKRF-UHFFFAOYSA-N -1 1 315.344 3.516 1 0 DHAFMM O=c1[nH][n-]c2c1[C@H](c1ccc(Cl)cc1)O[C@H](C1CCCC1)C2 ZINC000095568196 185380291 /nfs/dbraw/zinc/38/02/91/185380291.db2.gz OPSQRRQWRFWEJG-HOCLYGCPSA-N -1 1 318.804 3.990 3 0 DHAFMM CC[C@H]1Cc2[nH]c(=S)[n-]c(=O)c2[C@@H](c2ccc(Cl)cc2)O1 ZINC000072121979 191040706 /nfs/dbraw/zinc/04/07/06/191040706.db2.gz ILAAXLKOEMVTMW-GXFFZTMASA-N -1 1 322.817 3.527 3 0 DHAFMM CC(C)c1c(O)cc([O-])c(C(=O)N2Cc3ccccc3C2)c1F ZINC000058582553 184123680 /nfs/dbraw/zinc/12/36/80/184123680.db2.gz GVQMBIBELAOLRP-UHFFFAOYSA-N -1 1 315.344 3.516 1 0 DHAFMM O=c1[nH][n-]c2c1[C@@H](c1ccc(F)cc1)O[C@H](C1CCCCC1)C2 ZINC000095568174 185380308 /nfs/dbraw/zinc/38/03/08/185380308.db2.gz ILPZFKUVLQFNMJ-DOTOQJQBSA-N -1 1 316.376 3.865 3 0 DHAFMM CC(C)C[C@@H]1Cc2[n-][nH]c(=O)c2[C@H](c2ccc(Cl)cc2)O1 ZINC000095567842 185380317 /nfs/dbraw/zinc/38/03/17/185380317.db2.gz ADSHQUMBLVBQTC-DOMZBBRYSA-N -1 1 306.793 3.846 3 0 DHAFMM CC(=O)c1cc(C(=O)CC(C)C)c([O-])c([C@H](O)C=C(C)C)c1 ZINC000014656345 290920755 /nfs/dbraw/zinc/92/07/55/290920755.db2.gz BQPCSMCCVBBMJR-MRXNPFEDSA-N -1 1 304.386 3.823 1 0 biogenic,in-vitro DHAFMM CC[C@H](C)Sc1nc(CCc2ccccc2)c(C)c(=O)[n-]1 ZINC000005885426 181292820 /nfs/dbraw/zinc/29/28/20/181292820.db2.gz ZGHOLWZXGZRFLH-LBPRGKRZSA-N -1 1 302.443 3.754 1 0 DHAFMM CCCCCCC(=O)Nc1ccc([C@@H](F)[P@](=O)([O-])O)cc1 ZINC000072104875 191037145 /nfs/dbraw/zinc/03/71/45/191037145.db2.gz MYFQPMKFKNWBIR-AWEZNQCLSA-N -1 1 317.297 3.741 1 0 DHAFMM Cc1cc(-c2cccc(C(=O)c3ccc(F)c([O-])c3)n2)ccc1O ZINC000073200418 191292011 /nfs/dbraw/zinc/29/20/11/191292011.db2.gz QDDLZOOWBSJEFI-UHFFFAOYSA-N -1 1 323.323 3.838 1 0 in-vitro DHAFMM CCc1c(Cc2ccccc2)nc(SCSC)[n-]c1=O ZINC000005886783 181293215 /nfs/dbraw/zinc/29/32/15/181293215.db2.gz ZBJRMWHGLCGQSW-UHFFFAOYSA-N -1 1 306.456 3.748 1 0 DHAFMM CC[C@H]1Cc2[nH]c(=S)[n-]c(=O)c2[C@H](c2ccc(Cl)cc2)O1 ZINC000072121977 191040651 /nfs/dbraw/zinc/04/06/51/191040651.db2.gz ILAAXLKOEMVTMW-GWCFXTLKSA-N -1 1 322.817 3.527 3 0 DHAFMM CC(C)=CCC/C(C)=C/Cc1c([O-])cc(C[C@@H](C)O)oc1=O ZINC000013374318 290920814 /nfs/dbraw/zinc/92/08/14/290920814.db2.gz PCBUUYMKRTWQSY-MAUPQMMJSA-N -1 1 306.402 3.504 1 0 biogenic,in-vitro DHAFMM O=c1[nH][n-]c2c1[C@H](C1CCCC1)O[C@H](CCc1ccccc1)C2 ZINC000095568816 185380320 /nfs/dbraw/zinc/38/03/20/185380320.db2.gz SUQSRXHDVKXVOM-QAPCUYQASA-N -1 1 312.413 3.921 3 0 DHAFMM CC(C)Sc1nc(Cc2c(F)cccc2Cl)cc(=O)[n-]1 ZINC000169352163 197745245 /nfs/dbraw/zinc/74/52/45/197745245.db2.gz GRXXMHREOGYKRK-UHFFFAOYSA-N -1 1 312.797 3.654 1 0 DHAFMM CCn1c(-c2cc3ccccc3cc2OC(C)=O)n[n-]c1=S ZINC000006425789 181339790 /nfs/dbraw/zinc/33/97/90/181339790.db2.gz QYEPULAXVGYYGJ-UHFFFAOYSA-N -1 1 313.382 3.706 1 0 DHAFMM Cc1ccc(Oc2cncc3sc(-c4nn[n-]n4)cc32)cc1 ZINC000040424234 183065132 /nfs/dbraw/zinc/06/51/32/183065132.db2.gz YEIMDRLHFGJVBY-UHFFFAOYSA-N -1 1 309.354 3.577 1 0 DHAFMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(ccn3C)c2)cc1C ZINC000064696289 184302940 /nfs/dbraw/zinc/30/29/40/184302940.db2.gz PQRJAXXCZAABJD-UHFFFAOYSA-N -1 1 314.410 3.596 1 0 DHAFMM CC[C@@H](c1nc(SC)[n-]c(=O)c1C)c1c(F)cccc1F ZINC000072114834 191038339 /nfs/dbraw/zinc/03/83/39/191038339.db2.gz RRNSQHJIOGOBKC-SECBINFHSA-N -1 1 310.369 3.620 1 0 DHAFMM Cc1c(CCc2ccccc2)nc(SC2CCCC2)[n-]c1=O ZINC000005890988 181293517 /nfs/dbraw/zinc/29/35/17/181293517.db2.gz KYVKUIUIZXCBLA-UHFFFAOYSA-N -1 1 314.454 3.898 1 0 DHAFMM CC(=O)n1cc(C=C2SC(=S)[N-]C2=O)c2ccccc21 ZINC000073312743 191303523 /nfs/dbraw/zinc/30/35/23/191303523.db2.gz AAGSRYVYDLYEPJ-SDQBBNPISA-N -1 1 302.380 3.631 1 0 DHAFMM CCc1cc(-n2nc3c4ccc(C)cc4[n-]cc-3c2=O)cs1 ZINC000147952399 186042422 /nfs/dbraw/zinc/04/24/22/186042422.db2.gz LZRLUJOAVUVZTL-UHFFFAOYSA-N -1 1 309.394 3.799 1 0 DHAFMM CCCC[C@@H]1Cc2[n-][nH]c(=O)c2[C@@H](c2ccc(Cl)cc2)O1 ZINC000095568504 185380154 /nfs/dbraw/zinc/38/01/54/185380154.db2.gz GLTTZJWUAOWHII-IUODEOHRSA-N -1 1 306.793 3.990 3 0 DHAFMM CC[C@@H]1Cc2[nH]c(=S)[n-]c(=O)c2[C@H](c2ccc(Cl)cc2)O1 ZINC000072121976 191040676 /nfs/dbraw/zinc/04/06/76/191040676.db2.gz ILAAXLKOEMVTMW-MFKMUULPSA-N -1 1 322.817 3.527 3 0 DHAFMM Cc1ccc([O-])c(C(=O)c2c[nH]c(-c3nc4ccccc4[nH]3)c2)c1 ZINC000006590012 181358439 /nfs/dbraw/zinc/35/84/39/181358439.db2.gz WYSQGSJPVGWBGH-UHFFFAOYSA-N -1 1 317.348 3.803 1 0 DHAFMM CCCC[C@H]1Cc2[n-][nH]c(=O)c2[C@H](c2ccc(Cl)cc2)O1 ZINC000095568503 185380163 /nfs/dbraw/zinc/38/01/63/185380163.db2.gz GLTTZJWUAOWHII-WFASDCNBSA-N -1 1 306.793 3.990 3 0 DHAFMM [O-]c1cc(Cl)ccc1Oc1ccc(N2CCOCC2)cc1 ZINC000095604984 185382711 /nfs/dbraw/zinc/38/27/11/185382711.db2.gz LERYKHCHGMWDAH-UHFFFAOYSA-N -1 1 305.761 3.675 1 0 DHAFMM CC[C@@H]1Cc2[nH]c(=S)[n-]c(=O)c2[C@@H](c2ccc(Cl)cc2)O1 ZINC000072121978 191040199 /nfs/dbraw/zinc/04/01/99/191040199.db2.gz ILAAXLKOEMVTMW-ZWNOBZJWSA-N -1 1 322.817 3.527 3 0 DHAFMM O=C1[N-]C(=O)C(=Cc2ccc(-c3nccc4ccccc43)o2)S1 ZINC000040565042 183102875 /nfs/dbraw/zinc/10/28/75/183102875.db2.gz YEGGJNQQLXIKCH-ZROIWOOFSA-N -1 1 322.345 3.819 1 0 DHAFMM CCCC[C@H]1Cc2[n-][nH]c(=O)c2[C@@H](c2ccc(Cl)cc2)O1 ZINC000095568505 185380118 /nfs/dbraw/zinc/38/01/18/185380118.db2.gz GLTTZJWUAOWHII-SWLSCSKDSA-N -1 1 306.793 3.990 3 0 DHAFMM CCc1csc(-n2nc3c4ccc(C)cc4[n-]cc-3c2=O)c1 ZINC000147954353 186042574 /nfs/dbraw/zinc/04/25/74/186042574.db2.gz ILMDSORIPPYPQT-UHFFFAOYSA-N -1 1 309.394 3.799 1 0 DHAFMM O=c1[nH][n-]c2c1[C@H](CCc1cccc(Cl)c1)O[C@H](C1CC1)C2 ZINC000095566365 185380201 /nfs/dbraw/zinc/38/02/01/185380201.db2.gz NZUKTJKZPGKTLT-GJZGRUSLSA-N -1 1 318.804 3.794 3 0 DHAFMM CCCC[C@@H]1Cc2[n-][nH]c(=O)c2[C@H](c2ccc(Cl)cc2)O1 ZINC000095568502 185380254 /nfs/dbraw/zinc/38/02/54/185380254.db2.gz GLTTZJWUAOWHII-DOMZBBRYSA-N -1 1 306.793 3.990 3 0 DHAFMM Cc1cc(-c2ccc(C(=O)c3ccc(F)c([O-])c3)nc2)ccc1O ZINC000082157048 192362936 /nfs/dbraw/zinc/36/29/36/192362936.db2.gz JQDVIGWRHWNFEZ-UHFFFAOYSA-N -1 1 323.323 3.838 1 0 DHAFMM COc1ccc2c(c1OC)Oc1c([O-])ccc3ccnc(c31)C2 ZINC000040836056 183140235 /nfs/dbraw/zinc/14/02/35/183140235.db2.gz KXPWCIFCBKXPIQ-UHFFFAOYSA-N -1 1 309.321 3.654 1 0 DHAFMM O=c1[nH][n-]c2c1[C@H](c1ccc(F)cc1)O[C@H](C1CCCCC1)C2 ZINC000095570374 185380394 /nfs/dbraw/zinc/38/03/94/185380394.db2.gz ILPZFKUVLQFNMJ-RDJZCZTQSA-N -1 1 316.376 3.865 3 0 DHAFMM O=C([N-]c1nnc(-c2ccccc2)o1)c1nc2ccccc2s1 ZINC000004276171 181091533 /nfs/dbraw/zinc/09/15/33/181091533.db2.gz FJTVSMDFNPODDK-UHFFFAOYSA-N -1 1 322.349 3.599 3 0 DHAFMM Cc1nc(SC2CCCC2)[n-]c(=O)c1Cc1ccccc1 ZINC000005891116 181293579 /nfs/dbraw/zinc/29/35/79/181293579.db2.gz NETBENFKVGKCEU-UHFFFAOYSA-N -1 1 300.427 3.704 1 0 DHAFMM CCCc1cc(O)c2c(O)cccc2c1-c1cc([O-])cc(=O)o1 ZINC000014650427 560223900 /nfs/dbraw/zinc/22/39/00/560223900.db2.gz XGGZRXUATHGLQU-UHFFFAOYSA-N -1 1 312.321 3.529 1 0 in-vitro DHAFMM O=c1oc2cc([O-])ccc2cc1Oc1ccc(Cl)cc1O ZINC000038943037 183013378 /nfs/dbraw/zinc/01/33/78/183013378.db2.gz UBCXCRQXPSAIBV-UHFFFAOYSA-N -1 1 304.685 3.650 1 0 in-vitro DHAFMM