smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1cccc(NC(=O)CC2CCN(C)CC2)c1 ZINC000216899836 257232715 /nfs/dbraw/zinc/23/27/15/257232715.db2.gz RNYHOLOGODTLDR-UHFFFAOYSA-N 0 3 304.390 2.534 40 70 DFIBHN CCOC(=O)c1cccc(NC(=O)CC2CCN(C)CC2)c1C ZINC000216899883 426562212 /nfs/dbraw/zinc/56/22/12/426562212.db2.gz MOOVMMQSUVNZJQ-UHFFFAOYSA-N 0 3 318.417 2.842 40 70 DFIBHN Cc1ccc(SCCCNC(=O)C2CCN(C)CC2)cc1 ZINC000216923523 426562337 /nfs/dbraw/zinc/56/23/37/426562337.db2.gz OOBXOTCHUVJGAO-UHFFFAOYSA-N 0 3 306.475 2.935 40 70 DFIBHN CCOC(=O)c1cc(NC(=O)[C@@H]2CCCN(C)C2)ccc1Cl ZINC000216915854 426562721 /nfs/dbraw/zinc/56/27/21/426562721.db2.gz SKWLYXVWZYQGAH-LLVKDONJSA-N 0 3 324.808 2.797 40 70 DFIBHN C[C@H](NC(=O)C1CCN(C)CC1)c1ccc(N2CCCC2)cc1 ZINC000216924634 426562630 /nfs/dbraw/zinc/56/26/30/426562630.db2.gz IGZSOZFVSUUKNG-HNNXBMFYSA-N 0 3 315.461 2.806 40 70 DFIBHN Cc1ccc(SCCNC(=O)CC2CCN(C)CC2)cc1 ZINC000216892689 426561785 /nfs/dbraw/zinc/56/17/85/426561785.db2.gz VXHJJUFVWOEIGO-UHFFFAOYSA-N 0 3 306.475 2.935 40 70 DFIBHN Cc1ccccc1OC[C@@H](C)NC(=O)CC1CCN(C)CC1 ZINC000216904017 426561960 /nfs/dbraw/zinc/56/19/60/426561960.db2.gz HFYARFHXOVZMIO-OAHLLOKOSA-N 0 3 304.434 2.610 40 70 DFIBHN Cc1cc(C)cc(CSCC(=O)NC2CCN(C)CC2)c1 ZINC000216928601 426562807 /nfs/dbraw/zinc/56/28/07/426562807.db2.gz XSWZOHXEJJKVOF-UHFFFAOYSA-N 0 3 306.475 2.747 40 70 DFIBHN CN1CCC(C(=O)NCCCSCc2ccc(F)cc2)CC1 ZINC000216923848 426562933 /nfs/dbraw/zinc/56/29/33/426562933.db2.gz ZYWKMMMWMAQJCP-UHFFFAOYSA-N 0 3 324.465 2.907 40 70 DFIBHN CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(C)C2)cc1Cl ZINC000216915952 201502892 /nfs/dbraw/zinc/50/28/92/201502892.db2.gz OTQFOBRRQPUERM-NSHDSACASA-N 0 3 324.808 2.797 40 70 DFIBHN CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(C)C2)c(Cl)c1 ZINC000216915989 426561423 /nfs/dbraw/zinc/56/14/23/426561423.db2.gz DZWAZOWOABYEAD-GFCCVEGCSA-N 0 3 324.808 2.797 40 70 DFIBHN CN1CCC(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000216897807 426562541 /nfs/dbraw/zinc/56/25/41/426562541.db2.gz VJEBJTQIJREMHR-UHFFFAOYSA-N 0 3 311.769 2.919 40 70 DFIBHN CC(C)Oc1cccc(CNC(=O)CC2CCN(C)CC2)c1 ZINC000216898252 426562623 /nfs/dbraw/zinc/56/26/23/426562623.db2.gz AWMUZRACLJSLOP-UHFFFAOYSA-N 0 3 304.434 2.822 40 70 DFIBHN CN1CCC(CC(=O)NCCCSCc2ccco2)CC1 ZINC000216903132 426561134 /nfs/dbraw/zinc/56/11/34/426561134.db2.gz AJWPHKXNFPEBNT-UHFFFAOYSA-N 0 3 310.463 2.751 40 70 DFIBHN COC(=O)c1cc(NC(=O)CC2CCN(C)CC2)ccc1Cl ZINC000216895794 426562327 /nfs/dbraw/zinc/56/23/27/426562327.db2.gz PSPBVFRKPOMZFI-UHFFFAOYSA-N 0 3 324.808 2.797 40 70 DFIBHN CN1CCC(Oc2ccc(CNC(=O)c3ccco3)cc2)CC1 ZINC000216931241 426562829 /nfs/dbraw/zinc/56/28/29/426562829.db2.gz XUOJSMXFIDRNLZ-UHFFFAOYSA-N 0 3 314.385 2.683 40 70 DFIBHN CC[C@H](NC(=O)C1CCN(C)CC1)c1ccc(OC)c(OC)c1 ZINC000216924899 426561007 /nfs/dbraw/zinc/56/10/07/426561007.db2.gz SDNIODRLMLIYMF-HNNXBMFYSA-N 0 3 320.433 2.613 40 70 DFIBHN Cc1ccc(CSCCNC(=O)C2CCN(C)CC2)cc1 ZINC000216919607 426562049 /nfs/dbraw/zinc/56/20/49/426562049.db2.gz KOVDBJOBOIFILU-UHFFFAOYSA-N 0 3 306.475 2.686 40 70 DFIBHN CCOC(=O)c1ccc(NC(=O)C2CCN(C)CC2)cc1Cl ZINC000216923297 426562874 /nfs/dbraw/zinc/56/28/74/426562874.db2.gz OSQNFBRLDCCLKL-UHFFFAOYSA-N 0 3 324.808 2.797 40 70 DFIBHN CCOC(=O)c1ccc(C)c(NC(=O)CC2CCN(C)CC2)c1 ZINC000216899937 426562376 /nfs/dbraw/zinc/56/23/76/426562376.db2.gz CZOMLIAZWSKZBL-UHFFFAOYSA-N 0 3 318.417 2.842 40 70 DFIBHN CC[C@H](NC(=O)CC1CCN(C)CC1)c1ccc(OC)cc1 ZINC000216902018 426562845 /nfs/dbraw/zinc/56/28/45/426562845.db2.gz YWEWXEIJINUCOZ-KRWDZBQOSA-N 0 3 304.434 2.994 40 70 DFIBHN COc1ccc2c(c1)CCC[C@@H]2NC(=O)CC1CCN(C)CC1 ZINC000216905087 426562866 /nfs/dbraw/zinc/56/28/66/426562866.db2.gz XJBORTCWVVFMHG-SFHVURJKSA-N 0 3 316.445 2.921 40 70 DFIBHN Cc1nc(Nc2ccc(Cl)cc2)cc(N2CCNCC2)n1 ZINC000217678360 542878244 /nfs/dbraw/zinc/87/82/44/542878244.db2.gz AFAZWWOQHOKBBY-UHFFFAOYSA-N 0 3 303.797 2.592 40 70 DFIBHN COc1ccc2c(c1)CCC[C@H]2NC(=O)CC1CCN(C)CC1 ZINC000216905120 426561586 /nfs/dbraw/zinc/56/15/86/426561586.db2.gz XJBORTCWVVFMHG-GOSISDBHSA-N 0 3 316.445 2.921 40 70 DFIBHN Cc1ccccc1CSCCNC(=O)C1CCN(C)CC1 ZINC000216920189 426561740 /nfs/dbraw/zinc/56/17/40/426561740.db2.gz ONEIKXGLUVODEJ-UHFFFAOYSA-N 0 3 306.475 2.686 40 70 DFIBHN CN1CCC(C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)CC1 ZINC000159861613 277025127 /nfs/dbraw/zinc/02/51/27/277025127.db2.gz CSCWDTYQGQIQME-HNNXBMFYSA-N 0 3 302.418 2.747 40 70 DFIBHN CC(C)Oc1ccc(CCCNC(=O)C2CCN(C)CC2)cc1 ZINC000216922522 426561299 /nfs/dbraw/zinc/56/12/99/426561299.db2.gz YEHUWCKOVGRWTB-UHFFFAOYSA-N 0 3 318.461 2.864 40 70 DFIBHN COc1ccc([C@@H](C)NC(=O)CC2CCN(C)CC2)cc1OC ZINC000216901645 426561394 /nfs/dbraw/zinc/56/13/94/426561394.db2.gz OHVRSIYXHDZSOO-CYBMUJFWSA-N 0 3 320.433 2.613 40 70 DFIBHN C[C@@H](NC(=O)C1CCN(C)CC1)c1ccc(N2CCCC2)cc1 ZINC000216924609 426560946 /nfs/dbraw/zinc/56/09/46/426560946.db2.gz IGZSOZFVSUUKNG-OAHLLOKOSA-N 0 3 315.461 2.806 40 70 DFIBHN CCOc1ccccc1CCCNC(=O)CC1CCN(C)CC1 ZINC000216899584 426561215 /nfs/dbraw/zinc/56/12/15/426561215.db2.gz QRAHQGKHAYHRFP-UHFFFAOYSA-N 0 3 318.461 2.866 40 70 DFIBHN COc1ccccc1Oc1ccc(CNC(=O)C(C)(C)N)cc1 ZINC000159535271 186125431 /nfs/dbraw/zinc/12/54/31/186125431.db2.gz JVCCVKULUFDEEK-UHFFFAOYSA-N 0 3 314.385 2.841 40 70 DFIBHN Cc1ccccc1OC[C@H](C)NC(=O)CC1CCN(C)CC1 ZINC000216904048 426562317 /nfs/dbraw/zinc/56/23/17/426562317.db2.gz HFYARFHXOVZMIO-HNNXBMFYSA-N 0 3 304.434 2.610 40 70 DFIBHN CCOC(=O)c1cc(NC(=O)[C@H]2CCCN(C)C2)ccc1Cl ZINC000216915883 426560861 /nfs/dbraw/zinc/56/08/61/426560861.db2.gz SKWLYXVWZYQGAH-NSHDSACASA-N 0 3 324.808 2.797 40 70 DFIBHN CN1CCC[C@H](C(=O)Nc2ccc(Br)cc2F)C1 ZINC000216909310 426561078 /nfs/dbraw/zinc/56/10/78/426561078.db2.gz YYGDXVYPOPUCAN-VIFPVBQESA-N 0 3 315.186 2.869 40 70 DFIBHN CN1CCC(C(=O)NCCCSCc2ccccc2)CC1 ZINC000216923614 426561336 /nfs/dbraw/zinc/56/13/36/426561336.db2.gz CDGCKVMQOPTPRP-UHFFFAOYSA-N 0 3 306.475 2.768 40 70 DFIBHN CN1CCC[C@@H](C(=O)Nc2ccc(Br)cc2F)C1 ZINC000216909282 426562580 /nfs/dbraw/zinc/56/25/80/426562580.db2.gz YYGDXVYPOPUCAN-SECBINFHSA-N 0 3 315.186 2.869 40 70 DFIBHN CC[C@@H](NC(=O)CC1CCN(C)CC1)c1ccc(OC)cc1 ZINC000216901984 426562711 /nfs/dbraw/zinc/56/27/11/426562711.db2.gz YWEWXEIJINUCOZ-QGZVFWFLSA-N 0 3 304.434 2.994 40 70 DFIBHN COc1ccc([C@H](C)NC(=O)CC2CCN(C)CC2)cc1OC ZINC000216901681 426562882 /nfs/dbraw/zinc/56/28/82/426562882.db2.gz OHVRSIYXHDZSOO-ZDUSSCGKSA-N 0 3 320.433 2.613 40 70 DFIBHN CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(C)C2)cc1 ZINC000216782766 563711317 /nfs/dbraw/zinc/71/13/17/563711317.db2.gz TVBPERNOHOVKEO-HNNXBMFYSA-N 0 3 318.417 2.924 40 70 DFIBHN CC(C)Oc1cccc(CCCNC(=O)C2CCN(C)CC2)c1 ZINC000216922487 426561694 /nfs/dbraw/zinc/56/16/94/426561694.db2.gz UPMKEYZWPAQSAV-UHFFFAOYSA-N 0 3 318.461 2.864 40 70 DFIBHN Cc1cccc(CSCCNC(=O)C2CCN(C)CC2)c1 ZINC000216920005 426562091 /nfs/dbraw/zinc/56/20/91/426562091.db2.gz PHBSAFYJEZJCPW-UHFFFAOYSA-N 0 3 306.475 2.686 40 70 DFIBHN CC(C)Oc1ccc(CNC(=O)CC2CCN(C)CC2)cc1 ZINC000216901037 426562188 /nfs/dbraw/zinc/56/21/88/426562188.db2.gz JKQOGXIGLMVMPU-UHFFFAOYSA-N 0 3 304.434 2.822 40 70 DFIBHN CN1CCC(CC(=O)NCCSCc2ccccc2F)CC1 ZINC000216899429 426562612 /nfs/dbraw/zinc/56/26/12/426562612.db2.gz HWXJFWCGKOQQOU-UHFFFAOYSA-N 0 3 324.465 2.907 40 70 DFIBHN CCOc1ccc(CCCNC(=O)CC2CCN(C)CC2)cc1 ZINC000216903705 426560931 /nfs/dbraw/zinc/56/09/31/426560931.db2.gz ZVHGSJZGSAVHSM-UHFFFAOYSA-N 0 3 318.461 2.866 40 70 DFIBHN CN1CCC(C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)CC1 ZINC000159861746 282686098 /nfs/dbraw/zinc/68/60/98/282686098.db2.gz CSCWDTYQGQIQME-OAHLLOKOSA-N 0 3 302.418 2.747 40 70 DFIBHN CN1CCC(C(=O)NCCCSCc2ccccc2F)CC1 ZINC000216923823 426562158 /nfs/dbraw/zinc/56/21/58/426562158.db2.gz NDQWHVSNWHJZOT-UHFFFAOYSA-N 0 3 324.465 2.907 40 70 DFIBHN CN1CCC(CC(=O)NCCSCc2ccccc2)CC1 ZINC000216892795 201500666 /nfs/dbraw/zinc/50/06/66/201500666.db2.gz PEMIAKRGQXGUMO-UHFFFAOYSA-N 0 3 306.475 2.768 40 70 DFIBHN CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(C)C2)cc1 ZINC000216782726 563711541 /nfs/dbraw/zinc/71/15/41/563711541.db2.gz TVBPERNOHOVKEO-OAHLLOKOSA-N 0 3 318.417 2.924 40 70 DFIBHN CCCOc1ccccc1CCCNC(=O)C1CCN(C)CC1 ZINC000216923920 426561405 /nfs/dbraw/zinc/56/14/05/426561405.db2.gz GPCVHZDQRKVCKS-UHFFFAOYSA-N 0 3 318.461 2.866 40 70 DFIBHN CC[C@@H](NC(=O)C1CCN(C)CC1)c1ccc(OC)c(OC)c1 ZINC000216924874 426561717 /nfs/dbraw/zinc/56/17/17/426561717.db2.gz SDNIODRLMLIYMF-OAHLLOKOSA-N 0 3 320.433 2.613 40 70 DFIBHN CN1CCC(NC(=O)CSCc2ccccc2Cl)CC1 ZINC000216928771 201503197 /nfs/dbraw/zinc/50/31/97/201503197.db2.gz VQOZDQMUBFEVFG-UHFFFAOYSA-N 0 3 312.866 2.784 40 70 DFIBHN CCOC(=O)c1cc(NC(=O)C2CCN(C)CC2)ccc1Cl ZINC000216923269 426562457 /nfs/dbraw/zinc/56/24/57/426562457.db2.gz XRUYJGYZOAWPPN-UHFFFAOYSA-N 0 3 324.808 2.797 40 70 DFIBHN CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(C)C2)c(Cl)c1 ZINC000216916018 426562517 /nfs/dbraw/zinc/56/25/17/426562517.db2.gz DZWAZOWOABYEAD-LBPRGKRZSA-N 0 3 324.808 2.797 40 70 DFIBHN CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(C)C2)cc1Cl ZINC000216915925 426562761 /nfs/dbraw/zinc/56/27/61/426562761.db2.gz OTQFOBRRQPUERM-LLVKDONJSA-N 0 3 324.808 2.797 40 70 DFIBHN