smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCNc1c(=O)c(=O)c1N1CCSCC1 ZINC000218222241 189713872 /nfs/dbraw/zinc/71/38/72/189713872.db2.gz QQPIYEGTDQLSJC-UHFFFAOYSA-N 0 1 269.370 -0.191 50 70 CBIAMN Cc1nc([C@@H](C)NC(=O)CNC(=O)N(C)C)n[nH]1 ZINC000217011941 352232498 /nfs/dbraw/zinc/23/24/98/352232498.db2.gz JSHKTLZHYFSYFP-ZCFIWIBFSA-N 0 1 254.294 -0.438 50 70 CBIAMN CNC(=O)c1ccc(CN2CC[N@@H+](CCO)C[C@@H](O)C2)o1 ZINC000217581988 567947941 /nfs/dbraw/zinc/94/79/41/567947941.db2.gz XUPIRFNNOIRQFH-LLVKDONJSA-N 0 1 297.355 -0.890 50 70 CBIAMN CNC(=O)c1ccc(CN2CCN(CCO)C[C@@H](O)C2)o1 ZINC000217581988 567947942 /nfs/dbraw/zinc/94/79/42/567947942.db2.gz XUPIRFNNOIRQFH-LLVKDONJSA-N 0 1 297.355 -0.890 50 70 CBIAMN O=C(c1ccccc1-n1cnnn1)N1CCNCC1 ZINC000159372830 351963840 /nfs/dbraw/zinc/96/38/40/351963840.db2.gz DWYWMKWWJSPNMV-UHFFFAOYSA-N 0 1 258.285 -0.292 50 70 CBIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)Cc1cnc[nH]c1=O ZINC000218707512 352235985 /nfs/dbraw/zinc/23/59/85/352235985.db2.gz PCLLTEQRTKNFMT-GWNIPJSYSA-N 0 1 292.339 -0.854 50 70 CBIAMN Cc1nc([C@H](C)NC(=O)CNC(=O)N(C)C)n[nH]1 ZINC000217011984 534594606 /nfs/dbraw/zinc/59/46/06/534594606.db2.gz JSHKTLZHYFSYFP-LURJTMIESA-N 0 1 254.294 -0.438 50 70 CBIAMN CS(=O)(=O)N[C@H]1CCN(C(=O)[C@@H](N)c2ccccc2)C1 ZINC000161028839 351973925 /nfs/dbraw/zinc/97/39/25/351973925.db2.gz YTWXEBGXDOQZQY-RYUDHWBXSA-N 0 1 297.380 -0.164 50 70 CBIAMN CCc1nc(SCC(=O)NC[C@H]2COCCO2)n[nH]1 ZINC000216945164 352232522 /nfs/dbraw/zinc/23/25/22/352232522.db2.gz MLUXWGNHRHYZEO-QMMMGPOBSA-N 0 1 286.357 -0.009 50 70 CBIAMN CCc1n[nH]c(SCC(=O)NC[C@H]2COCCO2)n1 ZINC000216945164 352232525 /nfs/dbraw/zinc/23/25/25/352232525.db2.gz MLUXWGNHRHYZEO-QMMMGPOBSA-N 0 1 286.357 -0.009 50 70 CBIAMN Cc1nccc(C2CCN(C(=O)[C@@H](N)CO)CC2)n1 ZINC000217179656 352232779 /nfs/dbraw/zinc/23/27/79/352232779.db2.gz DUKDYYNKDZPVAB-NSHDSACASA-N 0 1 264.329 -0.189 50 70 CBIAMN CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@H](N)c2ccccc2)C1 ZINC000161028436 351973502 /nfs/dbraw/zinc/97/35/02/351973502.db2.gz YTWXEBGXDOQZQY-VXGBXAGGSA-N 0 1 297.380 -0.164 50 70 CBIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)CCc1nncn1C ZINC000218389565 352235092 /nfs/dbraw/zinc/23/50/92/352235092.db2.gz LFQCHXVDOGNPCB-GJQVQUKXSA-N 0 1 293.371 -0.419 50 70 CBIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)Cn1ccnn1 ZINC000218466791 352235167 /nfs/dbraw/zinc/23/51/67/352235167.db2.gz NOYNLOSRKYRPER-SASUGWTJSA-N 0 1 265.317 -0.888 50 70 CBIAMN N[C@@H](CO)C(=O)N1CCC(Oc2cccnc2)CC1 ZINC000217139879 352232456 /nfs/dbraw/zinc/23/24/56/352232456.db2.gz GXCZCHIUKTZYLA-LBPRGKRZSA-N 0 1 265.313 -0.229 50 70 CBIAMN CCc1n[nH]c(=O)c(C(=O)N2CCNCC2)c1CC ZINC000159365265 351963386 /nfs/dbraw/zinc/96/33/86/351963386.db2.gz RFATVLKWEGVMLY-UHFFFAOYSA-N 0 1 264.329 -0.060 50 70 CBIAMN CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@@H](N)c2ccccc2)C1 ZINC000161028710 351973198 /nfs/dbraw/zinc/97/31/98/351973198.db2.gz YTWXEBGXDOQZQY-NEPJUHHUSA-N 0 1 297.380 -0.164 50 70 CBIAMN Cc1nnc(SCC(=O)NCCN2CCCC2=O)[nH]1 ZINC000218488987 352234657 /nfs/dbraw/zinc/23/46/57/352234657.db2.gz GENMQQKRFIXVSU-UHFFFAOYSA-N 0 1 283.357 -0.056 50 70 CBIAMN Cc1n[nH]c(SCC(=O)NCCN2CCCC2=O)n1 ZINC000218488987 352234660 /nfs/dbraw/zinc/23/46/60/352234660.db2.gz GENMQQKRFIXVSU-UHFFFAOYSA-N 0 1 283.357 -0.056 50 70 CBIAMN O=C(NCCN1CCNC1=O)c1ccc2[nH]nnc2c1 ZINC000217415893 352233203 /nfs/dbraw/zinc/23/32/03/352233203.db2.gz ZXRBQPKJVWBWTO-UHFFFAOYSA-N 0 1 274.284 -0.287 50 70 CBIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)CCN1CCCO1 ZINC000218490517 352234648 /nfs/dbraw/zinc/23/46/48/352234648.db2.gz QYDHNCBKVMMTFY-YXCITZCRSA-N 0 1 283.372 -0.153 50 70 CBIAMN Cc1c[nH]c(C(=O)N2CCN3CCN(C)C[C@@H]3C2)n1 ZINC000218558206 280278685 /nfs/dbraw/zinc/27/86/85/280278685.db2.gz JVXFKNRVNLTGBG-LLVKDONJSA-N 0 1 263.345 -0.210 50 70 CBIAMN CCc1c(C)nn(CCNC(=O)[C@@H](N)CO)c1C ZINC000218239315 352234668 /nfs/dbraw/zinc/23/46/68/352234668.db2.gz ZCOXNDURLSGZQE-NSHDSACASA-N 0 1 254.334 -0.502 50 70 CBIAMN O=C(CCn1cnnn1)N1CCC(c2nc[nH]n2)CC1 ZINC000217888811 352233824 /nfs/dbraw/zinc/23/38/24/352233824.db2.gz WRJXHOZAQOLWDE-UHFFFAOYSA-N 0 1 276.304 -0.413 50 70 CBIAMN CS(=O)(=O)N[C@H]1CCN(C(=O)[C@H](N)c2ccccc2)C1 ZINC000161028560 351973975 /nfs/dbraw/zinc/97/39/75/351973975.db2.gz YTWXEBGXDOQZQY-NWDGAFQWSA-N 0 1 297.380 -0.164 50 70 CBIAMN CCc1nc(SCC(=O)NC[C@@H]2COCCO2)n[nH]1 ZINC000216945140 352232290 /nfs/dbraw/zinc/23/22/90/352232290.db2.gz MLUXWGNHRHYZEO-MRVPVSSYSA-N 0 1 286.357 -0.009 50 70 CBIAMN CCc1n[nH]c(SCC(=O)NC[C@@H]2COCCO2)n1 ZINC000216945140 352232292 /nfs/dbraw/zinc/23/22/92/352232292.db2.gz MLUXWGNHRHYZEO-MRVPVSSYSA-N 0 1 286.357 -0.009 50 70 CBIAMN CN1CCN(C)[C@@H](CNC(=O)c2cccc(N)n2)C1 ZINC000217020686 352232308 /nfs/dbraw/zinc/23/23/08/352232308.db2.gz UNJTXUFKEUKNOO-JTQLQIEISA-N 0 1 263.345 -0.361 50 70 CBIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1ccnnc1 ZINC000218707737 352235880 /nfs/dbraw/zinc/23/58/80/352235880.db2.gz JAXCXFRYBSZZDR-WRWGMCAJSA-N 0 1 262.313 -0.076 50 70 CBIAMN CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC1(C)COC1 ZINC000217027582 352232883 /nfs/dbraw/zinc/23/28/83/352232883.db2.gz AHXNIAHHVRPMEW-NSHDSACASA-N 0 1 280.328 -0.390 50 70 CBIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1cn[nH]c1 ZINC000218264045 282272692 /nfs/dbraw/zinc/27/26/92/282272692.db2.gz OSPDHONDPRSSCR-LMLFDSFASA-N 0 1 250.302 -0.143 50 70 CBIAMN