smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(C)c(CCC(=O)N(C)CC(C)(C)CN2CCOCC2)c(=O)[n-]1 ZINC000159678365 524719668 /nfs/dbraw/zinc/71/96/68/524719668.db2.gz ZDMPHUHAMCXUHK-UHFFFAOYSA-N -1 3 364.490 1.136 20 70 FDIDHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N1CCC[C@@H](c2nc3c(s2)CCCC3)C1 ZINC000159699284 524722599 /nfs/dbraw/zinc/72/25/99/524722599.db2.gz WPWFJUIQZVUMTD-PWSUYJOCSA-N -1 3 362.455 1.326 20 70 FDIDHM C[C@@]1(c2cccc(C(=O)NCCc3cccc(F)c3)c2)NC(=O)[N-]C1=O ZINC000159742805 524731908 /nfs/dbraw/zinc/73/19/08/524731908.db2.gz GNUBUWKGTBKERX-IBGZPJMESA-N -1 3 355.369 1.853 20 70 FDIDHM NC(=O)COc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1ccccc1F ZINC000160061720 524799702 /nfs/dbraw/zinc/79/97/02/524799702.db2.gz GJARAROMQGUDRL-UHFFFAOYSA-N -1 3 372.805 1.822 20 70 FDIDHM CN(C)C[C@H](O)COc1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1 ZINC000160114158 524812364 /nfs/dbraw/zinc/81/23/64/524812364.db2.gz RNTZAAGIWXIRHR-HNNXBMFYSA-N -1 3 368.430 1.928 20 70 FDIDHM C[C@H](CS(C)(=O)=O)CS(=O)(=O)c1nnc(CCC2CCCC2)[n-]1 ZINC000160367655 524869692 /nfs/dbraw/zinc/86/96/92/524869692.db2.gz FXVANILNGBVDGJ-LLVKDONJSA-N -1 3 363.505 1.382 20 70 FDIDHM C[C@H](CS(C)(=O)=O)CS(=O)(=O)c1nc(CCC2CCCC2)n[n-]1 ZINC000160367655 524869699 /nfs/dbraw/zinc/86/96/99/524869699.db2.gz FXVANILNGBVDGJ-LLVKDONJSA-N -1 3 363.505 1.382 20 70 FDIDHM C[C@H](C[N-]S(=O)(=O)c1ccc(F)cc1Cl)CN1CCOCC1 ZINC000160409131 524880299 /nfs/dbraw/zinc/88/02/99/524880299.db2.gz ZCFBRYNPKMFYCP-LLVKDONJSA-N -1 3 350.843 1.726 20 70 FDIDHM CCCC[C@@H](NC(N)=O)C(=O)Nc1ccc(-c2nc(C)cc(=O)[n-]2)cc1 ZINC000161144532 525043274 /nfs/dbraw/zinc/04/32/74/525043274.db2.gz XZDHUUCNJGMPFG-CQSZACIVSA-N -1 3 357.414 1.911 20 70 FDIDHM NC(=O)COc1ccc(Cl)cc1S(=O)(=O)[N-]C[C@H]1CC=CCC1 ZINC000161286343 525072388 /nfs/dbraw/zinc/07/23/88/525072388.db2.gz UVOVIKALSMTTCL-NSHDSACASA-N -1 3 358.847 1.839 20 70 FDIDHM O=S(=O)([N-]C[C@@H](O)COc1ccc(F)c(F)c1)c1ccccc1F ZINC000161291183 525073743 /nfs/dbraw/zinc/07/37/43/525073743.db2.gz DRIAHMFAIPIOIJ-SNVBAGLBSA-N -1 3 361.341 1.822 20 70 FDIDHM Cc1cc(C[C@H](C)NC(=O)c2ccc([C@]3(C)NC(=O)[N-]C3=O)cc2)[nH]n1 ZINC000161127831 258263568 /nfs/dbraw/zinc/26/35/68/258263568.db2.gz WBAQPBMRJTXPDX-YPMLDQLKSA-N -1 3 355.398 1.134 20 70 FDIDHM COc1ccccc1[C@H](O)C[N-]S(=O)(=O)c1cn(CC(C)C)cn1 ZINC000159365357 173674861 /nfs/dbraw/zinc/67/48/61/173674861.db2.gz JSUFODAFBOMKQQ-CQSZACIVSA-N -1 3 353.444 1.560 20 70 FDIDHM Cc1nn(C)c(Cl)c1S(=O)(=O)[N-][C@@H]1CCN(c2ccccn2)C1 ZINC000159368432 524653633 /nfs/dbraw/zinc/65/36/33/524653633.db2.gz GWIWGOYZYLTORW-LLVKDONJSA-N -1 3 355.851 1.334 20 70 FDIDHM C[C@@H](CS(=O)(=O)[N-]c1cccc(S(N)(=O)=O)c1)c1ccccc1 ZINC000159783888 524737199 /nfs/dbraw/zinc/73/71/99/524737199.db2.gz JNHNCPFUGCHTGD-LBPRGKRZSA-N -1 3 354.453 1.879 20 70 FDIDHM Cc1ccoc1C(=O)NCCC[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000160264218 524842725 /nfs/dbraw/zinc/84/27/25/524842725.db2.gz OHJFLTNRCYLJSG-UHFFFAOYSA-N -1 3 358.366 1.965 20 70 FDIDHM O=C(NCCC[N-]S(=O)(=O)c1cc(F)cc(F)c1)c1cccc(O)c1 ZINC000160744453 524961860 /nfs/dbraw/zinc/96/18/60/524961860.db2.gz IWZQBUIWLGCFGU-UHFFFAOYSA-N -1 3 370.377 1.769 20 70 FDIDHM Cc1ccccc1CS(=O)(=O)N1CCN(C(=O)c2cccc([O-])c2)CC1 ZINC000160839528 524980971 /nfs/dbraw/zinc/98/09/71/524980971.db2.gz VEVJBJMFMFPNTQ-UHFFFAOYSA-N -1 3 374.462 1.988 20 70 FDIDHM O=C(Cc1[nH]nc2ccccc21)N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000160180619 173701928 /nfs/dbraw/zinc/70/19/28/173701928.db2.gz JXAJMVPBMWBDJA-UHFFFAOYSA-N -1 3 364.405 1.796 20 70 FDIDHM COC[C@@H](O)C[N-]S(=O)(=O)c1cc(Br)ccc1Cl ZINC000160922166 173725256 /nfs/dbraw/zinc/72/52/56/173725256.db2.gz WZNQNGPDIKZEGB-QMMMGPOBSA-N -1 3 358.641 1.388 20 70 FDIDHM O=C(CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl)N1CCNCC1 ZINC000159427501 524667603 /nfs/dbraw/zinc/66/76/03/524667603.db2.gz DQRQIZUEYKBMOQ-UHFFFAOYSA-N -1 3 366.270 1.094 20 70 FDIDHM O=C(C[C@@H]1NC(=O)[N-]C1=O)NCC1(c2cccc(Br)c2)CC1 ZINC000159599158 524706833 /nfs/dbraw/zinc/70/68/33/524706833.db2.gz AWHPBXQYXWVOGL-NSHDSACASA-N -1 3 366.215 1.195 20 70 FDIDHM O=C(NCCNS(=O)(=O)c1ccc(F)c(Cl)c1)c1ccccc1[O-] ZINC000159692985 524720564 /nfs/dbraw/zinc/72/05/64/524720564.db2.gz YKQZMANWZNLQNZ-UHFFFAOYSA-N -1 3 372.805 1.893 20 70 FDIDHM C[C@H](C1CC1)n1[n-]cc/c1=N\C(=O)CN1c2ccccc2C[C@H]1C(N)=O ZINC000159850417 524752444 /nfs/dbraw/zinc/75/24/44/524752444.db2.gz GQBCJPKBHAPVML-LBSDRHLDSA-N -1 3 353.426 1.131 20 70 FDIDHM O=C(c1ccc([O-])cc1)N1CCN(C(=O)c2ccc3nccnc3c2)CC1 ZINC000159940990 524773578 /nfs/dbraw/zinc/77/35/78/524773578.db2.gz WKEZGLPMWZRQMW-UHFFFAOYSA-N -1 3 362.389 1.934 20 70 FDIDHM CS(=O)(=O)[N-]c1cc(C(=O)N[C@@H](CO)Cc2ccccc2)ccc1F ZINC000159977635 524781062 /nfs/dbraw/zinc/78/10/62/524781062.db2.gz DCFOPHFFDCAFJF-CQSZACIVSA-N -1 3 366.414 1.531 20 70 FDIDHM Cc1ccc(C(=O)C(=O)N2CCN(C(=O)c3ccc([O-])cc3)CC2)cc1 ZINC000160086633 524806066 /nfs/dbraw/zinc/80/60/66/524806066.db2.gz SJZJIJPBNQYFPD-UHFFFAOYSA-N -1 3 352.390 1.868 20 70 FDIDHM CN(C)C[C@@H](O)COc1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000160116129 524811353 /nfs/dbraw/zinc/81/13/53/524811353.db2.gz OEQYTJOTVWSXKN-CYBMUJFWSA-N -1 3 356.469 1.850 20 70 FDIDHM Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)NCCN1CCCC[C@H]1C ZINC000160253927 524841464 /nfs/dbraw/zinc/84/14/64/524841464.db2.gz IKUKXEHECMCFSY-CYBMUJFWSA-N -1 3 359.474 1.975 20 70 FDIDHM Cc1ccc(-c2nnc(NC(=O)CCc3nc(-c4ncccn4)no3)[n-]2)o1 ZINC000160428204 524887830 /nfs/dbraw/zinc/88/78/30/524887830.db2.gz DHFIGTUKLKPNDD-UHFFFAOYSA-N -1 3 366.341 1.784 20 70 FDIDHM Cc1ccc(-c2n[n-]c(NC(=O)CCc3nc(-c4ncccn4)no3)n2)o1 ZINC000160428204 524887838 /nfs/dbraw/zinc/88/78/38/524887838.db2.gz DHFIGTUKLKPNDD-UHFFFAOYSA-N -1 3 366.341 1.784 20 70 FDIDHM Cc1ccc(-c2nc(NC(=O)CCc3nc(-c4ncccn4)no3)n[n-]2)o1 ZINC000160428204 524887848 /nfs/dbraw/zinc/88/78/48/524887848.db2.gz DHFIGTUKLKPNDD-UHFFFAOYSA-N -1 3 366.341 1.784 20 70 FDIDHM CC(C)[C@H](NC(=O)C1CC2(C1)NC(=O)[N-]C2=O)c1ccc(F)cc1F ZINC000160723686 524959056 /nfs/dbraw/zinc/95/90/56/524959056.db2.gz SBBXGJKTBAVCDJ-IURFTDTPSA-N -1 3 351.353 1.766 20 70 FDIDHM O=C(NCCC[N-]S(=O)(=O)c1ccc(F)cc1F)c1cccc(O)c1 ZINC000160745256 524961466 /nfs/dbraw/zinc/96/14/66/524961466.db2.gz HCAPBQUGRNVMSC-UHFFFAOYSA-N -1 3 370.377 1.769 20 70 FDIDHM Cc1noc(C)c1[C@H](C)CC(=O)NCC[N-]S(=O)(=O)c1cccs1 ZINC000161007066 525014828 /nfs/dbraw/zinc/01/48/28/525014828.db2.gz XJUNCQLSHVEZOQ-SNVBAGLBSA-N -1 3 371.484 1.941 20 70 FDIDHM Nc1c(=O)[n-]c(=O)[nH]c1C(=O)Nc1ccccc1Oc1cc(F)cc(F)c1 ZINC000161432548 525107482 /nfs/dbraw/zinc/10/74/82/525107482.db2.gz RFYOGAYZNVDRFP-UHFFFAOYSA-N -1 3 374.303 1.968 20 70 FDIDHM CCc1cc(=O)[n-]c(-c2ccc(N3CCC(n4ccnn4)CC3)nc2)n1 ZINC000160200547 173702422 /nfs/dbraw/zinc/70/24/22/173702422.db2.gz RGBQOHLLBHMVPP-UHFFFAOYSA-N -1 3 351.414 1.827 20 70 FDIDHM C[C@H](CS(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1)c1ccccc1 ZINC000159783739 524737822 /nfs/dbraw/zinc/73/78/22/524737822.db2.gz MONRDOZBRIEEKK-GFCCVEGCSA-N -1 3 354.453 1.879 20 70 FDIDHM C[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2CCC[C@H]3OCC[C@@H]32)ccc1F ZINC000159816432 524745348 /nfs/dbraw/zinc/74/53/48/524745348.db2.gz KEHBFRSADSDEHA-MRVWCRGKSA-N -1 3 356.419 1.421 20 70 FDIDHM O=S(=O)([N-]C[C@H](O)COc1ccc(F)cc1)c1ccc(F)cc1F ZINC000159988327 524782049 /nfs/dbraw/zinc/78/20/49/524782049.db2.gz XFTGHHLWWCZJMO-LBPRGKRZSA-N -1 3 361.341 1.822 20 70 FDIDHM Cc1ccc(S(=O)(=O)[N-]C[C@@H](O)COc2ccc(F)cc2)c(F)c1 ZINC000159983290 524782635 /nfs/dbraw/zinc/78/26/35/524782635.db2.gz SNPMMKCBHHZOQM-CYBMUJFWSA-N -1 3 357.378 1.991 20 70 FDIDHM Cc1ccc(S(=O)(=O)NCCCNC(=O)c2cccc([O-])c2)c(F)c1 ZINC000160743716 524962806 /nfs/dbraw/zinc/96/28/06/524962806.db2.gz NUULIHLCWKWENL-UHFFFAOYSA-N -1 3 366.414 1.938 20 70 FDIDHM CC(C)C[C@@H](CO)NC(=O)C[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000160865377 524985792 /nfs/dbraw/zinc/98/57/92/524985792.db2.gz SPGCBPJDXCLTAX-VIFPVBQESA-N -1 3 354.881 1.203 20 70 FDIDHM O=S(=O)([N-]c1cc(F)ccc1OCC(F)(F)F)N1CCOCC1 ZINC000161481122 525115413 /nfs/dbraw/zinc/11/54/13/525115413.db2.gz HRYZDKKLTKVPCV-UHFFFAOYSA-N -1 3 358.313 1.756 20 70 FDIDHM Cc1cc(C[C@@H](C)NC(=O)[C@H]2CCCN2C(=O)c2ccccc2[O-])[nH]n1 ZINC000161131051 258263527 /nfs/dbraw/zinc/26/35/27/258263527.db2.gz DAMDTDYMCQHUFV-MLGOLLRUSA-N -1 3 356.426 1.776 20 70 FDIDHM Cc1cc(C[C@@H](C)NC(=O)[C@H]2CCCN2C(=O)c2ccccc2[O-])n[nH]1 ZINC000161131051 258263528 /nfs/dbraw/zinc/26/35/28/258263528.db2.gz DAMDTDYMCQHUFV-MLGOLLRUSA-N -1 3 356.426 1.776 20 70 FDIDHM CN(C)c1ccc(NC(=O)c2ccc(F)c([N-]S(C)(=O)=O)c2)cn1 ZINC000159411219 524664207 /nfs/dbraw/zinc/66/42/07/524664207.db2.gz XDVOODWTBVQLKN-UHFFFAOYSA-N -1 3 352.391 1.911 20 70 FDIDHM COc1ccc([C@@H](O)C[N-]S(=O)(=O)c2cn(CC(C)C)cn2)cc1 ZINC000159475843 524681552 /nfs/dbraw/zinc/68/15/52/524681552.db2.gz RKGYGSFPRQCJPB-HNNXBMFYSA-N -1 3 353.444 1.560 20 70 FDIDHM CN(C)c1nc2cc(NC(=O)[C@H]([N-]S(C)(=O)=O)C(C)(C)C)ccc2o1 ZINC000159487803 524683568 /nfs/dbraw/zinc/68/35/68/524683568.db2.gz HBDGFTZEFZMDFW-ZDUSSCGKSA-N -1 3 368.459 1.796 20 70 FDIDHM CCC[C@@H]1CN(Cc2c([O-])nnn2-c2ccccc2)CCN1CCOC ZINC000159760453 524732410 /nfs/dbraw/zinc/73/24/10/524732410.db2.gz DUYYTLFAVZBWHT-QGZVFWFLSA-N -1 3 359.474 1.906 20 70 FDIDHM C[C@H](CS(=O)(=O)[N-]c1cccc(S(N)(=O)=O)c1)c1ccccc1 ZINC000159784010 524736382 /nfs/dbraw/zinc/73/63/82/524736382.db2.gz JNHNCPFUGCHTGD-GFCCVEGCSA-N -1 3 354.453 1.879 20 70 FDIDHM CCOC(=O)Cc1nnc([N-]C(=O)c2c(CC)nn(C)c2Cl)s1 ZINC000160081870 524806048 /nfs/dbraw/zinc/80/60/48/524806048.db2.gz VNQSUWAVBDGAAF-UHFFFAOYSA-N -1 3 357.823 1.845 20 70 FDIDHM O=C(N[C@@H]1CCN(c2cccc(Cl)c2)C1)C1CC2(C1)NC(=O)[N-]C2=O ZINC000160115697 524811833 /nfs/dbraw/zinc/81/18/33/524811833.db2.gz LTFDOOFDHJKGRO-JKIHBJTHSA-N -1 3 362.817 1.023 20 70 FDIDHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCCc1cccc(O)c1 ZINC000160146106 524819101 /nfs/dbraw/zinc/81/91/01/524819101.db2.gz SETITSQZORLSLE-LBPRGKRZSA-N -1 3 366.414 1.557 20 70 FDIDHM CC[C@@H](NC(=O)c1cc(S(=O)(=O)[N-]C)oc1C)c1c(C)noc1C ZINC000160570992 524917775 /nfs/dbraw/zinc/91/77/75/524917775.db2.gz KWIAYTFOQGUKQO-GFCCVEGCSA-N -1 3 355.416 1.982 20 70 FDIDHM CC[C@H](NC(=O)c1cc(S(=O)(=O)[N-]C)oc1C)c1c(C)noc1C ZINC000160570872 524919396 /nfs/dbraw/zinc/91/93/96/524919396.db2.gz KWIAYTFOQGUKQO-LBPRGKRZSA-N -1 3 355.416 1.982 20 70 FDIDHM O=C(Nc1cc(-c2cccc(F)c2F)[nH]n1)C1CC2(C1)NC(=O)[N-]C2=O ZINC000160821826 524977815 /nfs/dbraw/zinc/97/78/15/524977815.db2.gz BXDXERIQBBZFLN-UHFFFAOYSA-N -1 3 361.308 1.282 20 70 FDIDHM CC[C@H](CS(=O)(=O)c1ccccc1)[N-]S(=O)(=O)Cc1ccon1 ZINC000160848641 524983302 /nfs/dbraw/zinc/98/33/02/524983302.db2.gz NLYOCKQVCCFITP-GFCCVEGCSA-N -1 3 358.441 1.347 20 70 FDIDHM O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)C1CC2(C1)NC(=O)[N-]C2=O ZINC000159791079 524739699 /nfs/dbraw/zinc/73/96/99/524739699.db2.gz LCVJBQOOYNHUJJ-UHFFFAOYSA-N -1 3 373.800 1.512 20 70 FDIDHM C[C@@H](NC(=O)C1CC2(C1)NC(=O)[N-]C2=O)c1ccc(-c2cccnc2)cc1 ZINC000159895805 524762651 /nfs/dbraw/zinc/76/26/51/524762651.db2.gz IUUFSRYZEYJEGC-RHHUWGFJSA-N -1 3 364.405 1.914 20 70 FDIDHM Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)NCCN1CCCC[C@@H]1C ZINC000160253789 524840884 /nfs/dbraw/zinc/84/08/84/524840884.db2.gz IKUKXEHECMCFSY-ZDUSSCGKSA-N -1 3 359.474 1.975 20 70 FDIDHM CNS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(C)o3)[n-]2)cc1 ZINC000160253160 524841083 /nfs/dbraw/zinc/84/10/83/524841083.db2.gz PRODLTJFCPSCMM-UHFFFAOYSA-N -1 3 361.383 1.534 20 70 FDIDHM CNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)o3)n[n-]2)cc1 ZINC000160253160 524841091 /nfs/dbraw/zinc/84/10/91/524841091.db2.gz PRODLTJFCPSCMM-UHFFFAOYSA-N -1 3 361.383 1.534 20 70 FDIDHM CNS(=O)(=O)c1ccc(C(=O)Nc2n[n-]c(-c3ccc(C)o3)n2)cc1 ZINC000160253160 524841095 /nfs/dbraw/zinc/84/10/95/524841095.db2.gz PRODLTJFCPSCMM-UHFFFAOYSA-N -1 3 361.383 1.534 20 70 FDIDHM Cc1ccc(-c2nnc(NC(=O)CCc3c(C)nc4ncnn4c3C)[n-]2)o1 ZINC000160271568 524844564 /nfs/dbraw/zinc/84/45/64/524844564.db2.gz RQZHHXPPUPOECA-UHFFFAOYSA-N -1 3 366.385 1.999 20 70 FDIDHM 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