smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ncn(CC(=O)NCC(=O)c3ccc([O-])c(O)c3)c2c(=O)n(C)c1=O ZINC001142391859 1073885861 /nfs/dbraw/zinc/88/58/61/1073885861.db2.gz XRVBHWLUQBOWAM-UHFFFAOYSA-N -1 1 387.352 -1.156 20 10 GACDMM O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)CCNC(=O)CN1C(=O)CSC1=S ZINC001144848369 1075061684 /nfs/dbraw/zinc/06/16/84/1075061684.db2.gz NDZYXRCVWNUPKA-VIFPVBQESA-N -1 1 399.454 -1.112 20 10 GACDMM O=C(NCCC1=CCN(c2cnc(-c3nn[n-]n3)cn2)CC1)[C@H]1CNC(=O)N1 ZINC001582783940 1076039926 /nfs/dbraw/zinc/03/99/26/1076039926.db2.gz HMCROVPCGMXKAH-GFCCVEGCSA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2cnc(-c3nnn[n-]3)cn2)CC1)[C@H]1CNC(=O)N1 ZINC001582783940 1076039921 /nfs/dbraw/zinc/03/99/21/1076039921.db2.gz HMCROVPCGMXKAH-GFCCVEGCSA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2cnc(-c3nn[n-]n3)cn2)CC1)[C@@H]1CNC(=O)N1 ZINC001582783941 1076039896 /nfs/dbraw/zinc/03/98/96/1076039896.db2.gz HMCROVPCGMXKAH-LBPRGKRZSA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2cnc(-c3nnn[n-]3)cn2)CC1)[C@@H]1CNC(=O)N1 ZINC001582783941 1076039890 /nfs/dbraw/zinc/03/98/90/1076039890.db2.gz HMCROVPCGMXKAH-LBPRGKRZSA-N -1 1 384.404 -1.019 20 10 GACDMM CC(=O)C(=O)Cn1c(=O)c(-c2nn[n-]n2)cn(CC(=O)OC(C)(C)C)c1=O ZINC001588782423 1076065008 /nfs/dbraw/zinc/06/50/08/1076065008.db2.gz UNGNUOHQOJSAFO-UHFFFAOYSA-N -1 1 378.345 -1.310 20 10 GACDMM O=C(Cn1cnnn1)NCCC1=CCN(c2ccc(-c3nn[n-]n3)nn2)CC1 ZINC001592941532 1076219452 /nfs/dbraw/zinc/21/94/52/1076219452.db2.gz ODIBFCNYKCNDFP-UHFFFAOYSA-N -1 1 382.392 -1.014 20 10 GACDMM O=C(Cn1cnnn1)NCCC1=CCN(c2ccc(-c3nnn[n-]3)nn2)CC1 ZINC001592941532 1076219447 /nfs/dbraw/zinc/21/94/47/1076219447.db2.gz ODIBFCNYKCNDFP-UHFFFAOYSA-N -1 1 382.392 -1.014 20 10 GACDMM O=C(Cn1cnnn1)NCCC1=CCN(c2nccnc2-c2nn[n-]n2)CC1 ZINC001592941593 1076219218 /nfs/dbraw/zinc/21/92/18/1076219218.db2.gz QKMXATXFYIYXTQ-UHFFFAOYSA-N -1 1 382.392 -1.014 20 10 GACDMM O=C(Cn1cnnn1)NCCC1=CCN(c2nccnc2-c2nnn[n-]2)CC1 ZINC001592941593 1076219216 /nfs/dbraw/zinc/21/92/16/1076219216.db2.gz QKMXATXFYIYXTQ-UHFFFAOYSA-N -1 1 382.392 -1.014 20 10 GACDMM O=C(Cn1ncnn1)NCCC1=CCN(c2ccc(-c3nn[n-]n3)nn2)CC1 ZINC001592943249 1076220547 /nfs/dbraw/zinc/22/05/47/1076220547.db2.gz CODSZGUQJATCDD-UHFFFAOYSA-N -1 1 382.392 -1.014 20 10 GACDMM O=C(Cn1ncnn1)NCCC1=CCN(c2ccc(-c3nnn[n-]3)nn2)CC1 ZINC001592943249 1076220545 /nfs/dbraw/zinc/22/05/45/1076220545.db2.gz CODSZGUQJATCDD-UHFFFAOYSA-N -1 1 382.392 -1.014 20 10 GACDMM O=C(Cn1ncnn1)NCCC1=CCN(c2nccnc2-c2nn[n-]n2)CC1 ZINC001592943576 1076220570 /nfs/dbraw/zinc/22/05/70/1076220570.db2.gz WDCBKHDWCAIETB-UHFFFAOYSA-N -1 1 382.392 -1.014 20 10 GACDMM O=C(Cn1ncnn1)NCCC1=CCN(c2nccnc2-c2nnn[n-]2)CC1 ZINC001592943576 1076220569 /nfs/dbraw/zinc/22/05/69/1076220569.db2.gz WDCBKHDWCAIETB-UHFFFAOYSA-N -1 1 382.392 -1.014 20 10 GACDMM O=C(NCCC1=CCN(c2nccnc2-c2nn[n-]n2)CC1)[C@H]1CNC(=O)N1 ZINC001593403501 1076248651 /nfs/dbraw/zinc/24/86/51/1076248651.db2.gz ABYZFLDZDBLBBH-LLVKDONJSA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2nccnc2-c2nnn[n-]2)CC1)[C@H]1CNC(=O)N1 ZINC001593403501 1076248649 /nfs/dbraw/zinc/24/86/49/1076248649.db2.gz ABYZFLDZDBLBBH-LLVKDONJSA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2nccnc2-c2nn[n-]n2)CC1)[C@@H]1CNC(=O)N1 ZINC001593403502 1076248663 /nfs/dbraw/zinc/24/86/63/1076248663.db2.gz ABYZFLDZDBLBBH-NSHDSACASA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2nccnc2-c2nnn[n-]2)CC1)[C@@H]1CNC(=O)N1 ZINC001593403502 1076248660 /nfs/dbraw/zinc/24/86/60/1076248660.db2.gz ABYZFLDZDBLBBH-NSHDSACASA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2ccnc(-c3nn[n-]n3)n2)CC1)[C@H]1CNC(=O)N1 ZINC001593403533 1076248734 /nfs/dbraw/zinc/24/87/34/1076248734.db2.gz FCDPVABJFZKRBD-LLVKDONJSA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2ccnc(-c3nn[n-]n3)n2)CC1)[C@@H]1CNC(=O)N1 ZINC001593403534 1076248745 /nfs/dbraw/zinc/24/87/45/1076248745.db2.gz FCDPVABJFZKRBD-NSHDSACASA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2ccc(-c3nn[n-]n3)nn2)CC1)[C@H]1CNC(=O)N1 ZINC001593403601 1076249179 /nfs/dbraw/zinc/24/91/79/1076249179.db2.gz KIEIQFJMRDVUOI-GFCCVEGCSA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2ccc(-c3nnn[n-]3)nn2)CC1)[C@H]1CNC(=O)N1 ZINC001593403601 1076249175 /nfs/dbraw/zinc/24/91/75/1076249175.db2.gz KIEIQFJMRDVUOI-GFCCVEGCSA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2ccc(-c3nn[n-]n3)nn2)CC1)[C@@H]1CNC(=O)N1 ZINC001593403602 1076249195 /nfs/dbraw/zinc/24/91/95/1076249195.db2.gz KIEIQFJMRDVUOI-LBPRGKRZSA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2ccc(-c3nnn[n-]3)nn2)CC1)[C@@H]1CNC(=O)N1 ZINC001593403602 1076249187 /nfs/dbraw/zinc/24/91/87/1076249187.db2.gz KIEIQFJMRDVUOI-LBPRGKRZSA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2cncc(-c3nn[n-]n3)n2)CC1)[C@H]1CNC(=O)N1 ZINC001593403727 1076249645 /nfs/dbraw/zinc/24/96/45/1076249645.db2.gz WDFIVWLWPPIKQH-GFCCVEGCSA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2cncc(-c3nnn[n-]3)n2)CC1)[C@H]1CNC(=O)N1 ZINC001593403727 1076249637 /nfs/dbraw/zinc/24/96/37/1076249637.db2.gz WDFIVWLWPPIKQH-GFCCVEGCSA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2cncc(-c3nn[n-]n3)n2)CC1)[C@@H]1CNC(=O)N1 ZINC001593403728 1076249577 /nfs/dbraw/zinc/24/95/77/1076249577.db2.gz WDFIVWLWPPIKQH-LBPRGKRZSA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(NCCC1=CCN(c2cncc(-c3nnn[n-]3)n2)CC1)[C@@H]1CNC(=O)N1 ZINC001593403728 1076249571 /nfs/dbraw/zinc/24/95/71/1076249571.db2.gz WDFIVWLWPPIKQH-LBPRGKRZSA-N -1 1 384.404 -1.019 20 10 GACDMM O=C(Cn1cnnn1)NCCC1=CCN(c2cnc(-c3nn[n-]n3)cn2)CC1 ZINC001606624751 1076382861 /nfs/dbraw/zinc/38/28/61/1076382861.db2.gz BCDBXJWATMMLOO-UHFFFAOYSA-N -1 1 382.392 -1.014 20 10 GACDMM O=C(Cn1cnnn1)NCCC1=CCN(c2cnc(-c3nnn[n-]3)cn2)CC1 ZINC001606624751 1076382857 /nfs/dbraw/zinc/38/28/57/1076382857.db2.gz BCDBXJWATMMLOO-UHFFFAOYSA-N -1 1 382.392 -1.014 20 10 GACDMM O=C(Cn1cnnn1)NCCC1=CCN(c2ccnc(-c3nn[n-]n3)n2)CC1 ZINC001606624842 1076382936 /nfs/dbraw/zinc/38/29/36/1076382936.db2.gz GLTHHIGKXNFOIA-UHFFFAOYSA-N -1 1 382.392 -1.014 20 10 GACDMM O=C(Cn1ncnn1)NCCC1=CCN(c2cnc(-c3nn[n-]n3)cn2)CC1 ZINC001606625997 1076383663 /nfs/dbraw/zinc/38/36/63/1076383663.db2.gz UGRYHSZWAFUIIB-UHFFFAOYSA-N -1 1 382.392 -1.014 20 10 GACDMM O=C(Cn1ncnn1)NCCC1=CCN(c2cnc(-c3nnn[n-]3)cn2)CC1 ZINC001606625997 1076383661 /nfs/dbraw/zinc/38/36/61/1076383661.db2.gz UGRYHSZWAFUIIB-UHFFFAOYSA-N -1 1 382.392 -1.014 20 10 GACDMM O=C(Cn1ncnn1)NCCC1=CCN(c2ccnc(-c3nn[n-]n3)n2)CC1 ZINC001606626033 1076383688 /nfs/dbraw/zinc/38/36/88/1076383688.db2.gz VMTSVEMOOAEOJY-UHFFFAOYSA-N -1 1 382.392 -1.014 20 10 GACDMM