smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccnc2cc(NCCOP(=O)([O-])[O-])ccc12 ZINC001168592502 808687351 /nfs/dbraw/zinc/68/73/51/808687351.db2.gz RXQLBTBGFVKUIN-UHFFFAOYSA-N -2 0 282.236 2.064 20 0 CEADRL O=P([O-])([O-])OCCNc1cc(Cl)cc2oncc21 ZINC001168596278 808692779 /nfs/dbraw/zinc/69/27/79/808692779.db2.gz SMJLCLXAVGHLQH-UHFFFAOYSA-N -2 0 292.615 2.002 20 0 CEADRL Cc1ncc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c(C)n1 ZINC001176237785 816373082 /nfs/dbraw/zinc/37/30/82/816373082.db2.gz BDCIBKLSERKGMK-UHFFFAOYSA-N -2 0 287.275 2.233 20 0 CEADRL COc1nc(Nc2ccc(C=CC(=O)[O-])cc2)cc(=O)[n-]1 ZINC001176592149 816438141 /nfs/dbraw/zinc/43/81/41/816438141.db2.gz VDQNKBHYUGFMQR-QPJJXVBHSA-N -2 0 287.275 2.032 20 0 CEADRL Cn1ccc(C(=O)Nc2ccccc2[S-])c1CC(=O)[O-] ZINC001177367021 816548747 /nfs/dbraw/zinc/54/87/47/816548747.db2.gz CLYNYZSOGGMEPC-UHFFFAOYSA-N -2 0 290.344 2.193 20 0 CEADRL CCCC[C@@H](C(=O)N=c1ccc(=O)[nH][nH]1)C(C)C ZINC000622847250 349893617 /nfs/dbraw/zinc/89/36/17/349893617.db2.gz NOXQHKCRMJKIDL-SNVBAGLBSA-N -2 0 251.330 2.005 20 0 CEADRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1 ZINC000055310967 362547079 /nfs/dbraw/zinc/54/70/79/362547079.db2.gz OQKHPNJHDZGQJK-UHFFFAOYSA-N -2 0 281.289 2.087 20 0 CEADRL CC(C)Cc1nc(=NC(=O)c2ccccc2[O-])s[n-]1 ZINC000618347116 348928756 /nfs/dbraw/zinc/92/87/56/348928756.db2.gz RZJRPNXDSROEDB-UHFFFAOYSA-N -2 0 277.349 2.116 20 0 CEADRL CC[C@H](C)[C@H](N=c1[n-]c(-c2ccc(F)cc2)no1)C(=O)[O-] ZINC000629764875 351500510 /nfs/dbraw/zinc/50/05/10/351500510.db2.gz NWEYBZFBNYPZFP-KWQFWETISA-N -2 0 293.298 2.209 20 0 CEADRL CC[C@@H](N=c1[n-]c(-c2cccc(Cl)c2)no1)C(=O)[O-] ZINC000571181525 299298254 /nfs/dbraw/zinc/29/82/54/299298254.db2.gz YKBOOYKJFMXWBR-SECBINFHSA-N -2 0 281.699 2.087 20 0 CEADRL C[C@H](CN=c1nc(C2CCCCC2)[n-]s1)C(=O)[O-] ZINC000582184317 322453433 /nfs/dbraw/zinc/45/34/33/322453433.db2.gz WUXXFEJWSURWSN-MRVPVSSYSA-N -2 0 269.370 2.140 20 0 CEADRL O=C([O-])c1cccc(NC(=O)[C@@]2(C(=O)[O-])CC=CCC2)c1 ZINC000653291538 414977915 /nfs/dbraw/zinc/97/79/15/414977915.db2.gz PBPRQPZJQNHSDB-OAHLLOKOSA-N -2 0 289.287 2.134 20 0 CEADRL O=C([O-])[C@@H](CN=c1[n-]c(C2CCC2)no1)c1ccccc1 ZINC000576283464 314259586 /nfs/dbraw/zinc/25/95/86/314259586.db2.gz QILFDIRBWLPNJJ-LBPRGKRZSA-N -2 0 287.319 2.039 20 0 CEADRL COc1ccc(NC(=O)c2cc(F)ccc2O)c(O)c1 ZINC000443560702 538840426 /nfs/dbraw/zinc/84/04/26/538840426.db2.gz RLTCHPDYNRDNQT-UHFFFAOYSA-N -2 0 277.251 2.498 20 0 CEADRL O=C([O-])c1ccc(/C=C/c2ncc(C(=O)[O-])s2)[nH]1 ZINC000833312882 601445879 /nfs/dbraw/zinc/44/58/79/601445879.db2.gz ZCLAUOPRYRORTF-DUXPYHPUSA-N -2 0 264.262 2.038 20 0 CEADRL C[C@@]1(C(=O)[O-])CCC[C@@H]1NC(=O)c1cc(O)ccc1Cl ZINC000235431922 625531740 /nfs/dbraw/zinc/53/17/40/625531740.db2.gz NXYSLYYOIFEYEH-SMDDNHRTSA-N -2 0 297.738 2.419 20 0 CEADRL CC1(C)CCc2c([n-]n(-c3ccc(C(=O)[O-])cn3)c2=O)C1 ZINC000871955574 649225609 /nfs/dbraw/zinc/22/56/09/649225609.db2.gz WFMJMCQQMDJRNE-JTQLQIEISA-N -2 0 287.319 2.309 20 0 CEADRL C[C@H]1C[C@H](Oc2ccc(OP(=O)([O-])[O-])cc2)CCO1 ZINC001234336240 807642519 /nfs/dbraw/zinc/64/25/19/807642519.db2.gz QJJNJTZPHJEGMI-JOYOIKCWSA-N -2 0 288.236 2.104 20 0 CEADRL O=P([O-])([O-])c1ccc(NCCOC2CCCCC2)cc1 ZINC001171478815 815186302 /nfs/dbraw/zinc/18/63/02/815186302.db2.gz DBTSFUOBMQOEST-UHFFFAOYSA-N -2 0 299.307 2.251 20 0 CEADRL O=P([O-])([O-])c1ccc(-c2c(O)cccc2F)cc1 ZINC001245653306 813483197 /nfs/dbraw/zinc/48/31/97/813483197.db2.gz CCPTZGOJSRDDCJ-UHFFFAOYSA-N -2 0 268.180 2.001 20 0 CEADRL CCOC(=O)c1nnsc1[N-]c1ccc(C(=O)[O-])s1 ZINC001174809062 816094822 /nfs/dbraw/zinc/09/48/22/816094822.db2.gz XCEFRAQJJJEOOK-UHFFFAOYSA-N -2 0 299.333 2.218 20 0 CEADRL O=C([O-])c1cc(Nc2cc(=O)[n-]c(Cl)n2)cs1 ZINC001176434859 816408452 /nfs/dbraw/zinc/40/84/52/816408452.db2.gz DNJYMKRLVSOYCQ-UHFFFAOYSA-N -2 0 271.685 2.339 20 0 CEADRL O=C([O-])c1ccc(Nc2cc(=O)[n-]c(Cl)n2)cc1 ZINC001176709866 816467661 /nfs/dbraw/zinc/46/76/61/816467661.db2.gz OSIALIRGDIJIBF-UHFFFAOYSA-N -2 0 265.656 2.277 20 0 CEADRL O=C([O-])c1cc(-c2cccc(S(=O)(=O)[O-])c2)cs1 ZINC001206291204 816508965 /nfs/dbraw/zinc/50/89/65/816508965.db2.gz KUVDISYOBOVINA-UHFFFAOYSA-N -2 0 284.314 2.360 20 0 CEADRL CC(C)C[C@H](N=c1[n-]c(-c2ccc(F)cc2)no1)C(=O)[O-] ZINC000629764997 351500033 /nfs/dbraw/zinc/50/00/33/351500033.db2.gz QPWFDEWQZBMSLC-NSHDSACASA-N -2 0 293.298 2.209 20 0 CEADRL CCc1[n-]n(-c2ccc(C(=O)[O-])cc2OC)c(=O)c1C ZINC000634611682 368762073 /nfs/dbraw/zinc/76/20/73/368762073.db2.gz ATQMACZZOAUBMG-MRVPVSSYSA-N -2 0 276.292 2.142 20 0 CEADRL C[C@@H]1CCc2c(=O)n(-c3ccc(C(=O)[O-])c(F)c3)[n-]c21 ZINC000634630742 368781902 /nfs/dbraw/zinc/78/19/02/368781902.db2.gz CSARMKMGYLLPSE-GMSGAONNSA-N -2 0 276.267 2.273 20 0 CEADRL CC[C@H](CS(=O)(=O)[N-]c1cccc(Cl)c1[O-])OC ZINC000421150881 394489460 /nfs/dbraw/zinc/48/94/60/394489460.db2.gz IXDKZNUGQVWJBU-MRVPVSSYSA-N -2 0 293.772 2.212 20 0 CEADRL O=C([O-])CCCN=c1nc(-c2cc(F)cc(F)c2)[n-]s1 ZINC000647456431 395716111 /nfs/dbraw/zinc/71/61/11/395716111.db2.gz OREOIISUJLCVCJ-UHFFFAOYSA-N -2 0 299.302 2.182 20 0 CEADRL CC(C)(C)[C@H](C(=O)[O-])C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000663060276 414846466 /nfs/dbraw/zinc/84/64/66/414846466.db2.gz KLJYGHWVPHEVDH-JTQLQIEISA-N -2 0 279.292 2.070 20 0 CEADRL Cc1oc(CN=c2[n-]nc(C(C)(C)C)s2)cc1C(=O)[O-] ZINC000521050634 260306824 /nfs/dbraw/zinc/30/68/24/260306824.db2.gz WSFCYWMCGZMSRC-UHFFFAOYSA-N -2 0 295.364 2.469 20 0 CEADRL O=C([O-])c1ccnc(/C=C\c2ccc(O)c(C(=O)[O-])c2)c1 ZINC000436829338 271690537 /nfs/dbraw/zinc/69/05/37/271690537.db2.gz LKZVPPTXCFLHOY-IWQZZHSRSA-N -2 0 285.255 2.354 20 0 CEADRL CC(C)(C)c1n[n-]c(=NCCC(C)(C)C(=O)[O-])s1 ZINC000424378491 281153887 /nfs/dbraw/zinc/15/38/87/281153887.db2.gz SUEFECFHRNLXSK-UHFFFAOYSA-N -2 0 271.386 2.170 20 0 CEADRL CC(C)(CCC(=O)[O-])NC(=O)c1ccc(NC(=O)[O-])cc1 ZINC000826542329 604369138 /nfs/dbraw/zinc/36/91/38/604369138.db2.gz PIAMZXJRSZOACU-UHFFFAOYSA-N -2 0 294.307 2.150 20 0 CEADRL O=C([O-])C[C@H](NC(=O)c1cccc(Cl)c1[O-])C1CC1 ZINC000833772701 605258047 /nfs/dbraw/zinc/25/80/47/605258047.db2.gz HUCDEQSLTSWPCH-JTQLQIEISA-N -2 0 283.711 2.029 20 0 CEADRL C[C@@H](NC(=O)[O-])C(=O)Nc1cc(Cl)cc(Cl)c1[O-] ZINC000833895129 605690278 /nfs/dbraw/zinc/69/02/78/605690278.db2.gz QWKUEZUSPWVUOE-SCSAIBSYSA-N -2 0 293.106 2.294 20 0 CEADRL O=C([O-])CCCCNC(=O)c1cc(F)c([O-])c(Cl)c1 ZINC000909182475 637633824 /nfs/dbraw/zinc/63/38/24/637633824.db2.gz RPPBRLGQMCCULS-UHFFFAOYSA-N -2 0 289.690 2.169 20 0 CEADRL CC[C@H](CNC(=O)c1cc(F)c([O-])c(Cl)c1)C(=O)[O-] ZINC000909868816 637759947 /nfs/dbraw/zinc/75/99/47/637759947.db2.gz JYSLOBBPVFMNLI-ZCFIWIBFSA-N -2 0 289.690 2.025 20 0 CEADRL C[C@]1(C(=O)[O-])CCC[C@@H]1NC(=O)c1ccc([O-])c(Cl)c1 ZINC000164663668 639384896 /nfs/dbraw/zinc/38/48/96/639384896.db2.gz YNRZPJOULWIUNW-FZMZJTMJSA-N -2 0 297.738 2.419 20 0 CEADRL CC1(C)CCc2c([n-]n(-c3ccc(C(=O)[O-])cn3)c2=O)C1 ZINC000871955575 649225837 /nfs/dbraw/zinc/22/58/37/649225837.db2.gz WFMJMCQQMDJRNE-SNVBAGLBSA-N -2 0 287.319 2.309 20 0 CEADRL CC[C@H](C)c1cc(=O)n(C(=O)c2cccc(C(=O)[O-])c2)[n-]1 ZINC000871963845 649229803 /nfs/dbraw/zinc/22/98/03/649229803.db2.gz TWUWTOHQRCGCMF-VIFPVBQESA-N -2 0 288.303 2.159 20 0 CEADRL COc1cc(NCCOP(=O)([O-])[O-])cc(C(C)C)c1 ZINC001168595143 808691222 /nfs/dbraw/zinc/69/12/22/808691222.db2.gz GNEVNLHLETYCLO-UHFFFAOYSA-N -2 0 289.268 2.340 20 0 CEADRL Cc1ccccc1-c1nc(=NC[C@@H](C)C(=O)[O-])s[n-]1 ZINC000629766889 351502082 /nfs/dbraw/zinc/50/20/82/351502082.db2.gz BRQOOGQDCWXHTE-SECBINFHSA-N -2 0 277.349 2.068 20 0 CEADRL CC(C)[C@H](CN=c1[n-]c(-c2ccc(F)cc2)no1)C(=O)[O-] ZINC000629768305 351503006 /nfs/dbraw/zinc/50/30/06/351503006.db2.gz YDQCEQQUQCEBCH-NSHDSACASA-N -2 0 293.298 2.066 20 0 CEADRL Cc1c(C(=O)[O-])cccc1-n1[n-]c2c(c1=O)CCC2 ZINC000634633144 368786356 /nfs/dbraw/zinc/78/63/56/368786356.db2.gz LJHKOEJQHBPWRR-SNVBAGLBSA-N -2 0 258.277 2.196 20 0 CEADRL Cc1cccc(C(=O)[O-])c1[N-]S(=O)(=O)c1ccco1 ZINC000358853761 371247702 /nfs/dbraw/zinc/24/77/02/371247702.db2.gz IEOZEXSHLMKFCV-UHFFFAOYSA-N -2 0 281.289 2.087 20 0 CEADRL CO[C@H]1CCCC[C@H]1S(=O)(=O)Nc1c(C)cccc1O ZINC000641684760 372630118 /nfs/dbraw/zinc/63/01/18/372630118.db2.gz XTZFSTOVYACQJQ-QWHCGFSZSA-N -2 0 299.392 2.400 20 0 CEADRL CC(C)Cc1nc(=NCc2cccc(C(=O)[O-])c2)s[n-]1 ZINC000562780311 376999746 /nfs/dbraw/zinc/99/97/46/376999746.db2.gz LVYWPLZGOXUZRU-UHFFFAOYSA-N -2 0 291.376 2.469 20 0 CEADRL O=C([O-])C[C@H]1CCCN1C(=O)c1ccc([O-])c(Cl)c1 ZINC000042144384 174642815 /nfs/dbraw/zinc/64/28/15/174642815.db2.gz UYQUSVZROCTSTK-SECBINFHSA-N -2 0 283.711 2.125 20 0 CEADRL CCCc1nc(=NC(=O)c2c([O-])cccc2F)s[n-]1 ZINC000436975861 271698330 /nfs/dbraw/zinc/69/83/30/271698330.db2.gz AEBKZLHBFQQKFS-UHFFFAOYSA-N -2 0 281.312 2.010 20 0 CEADRL Cc1ccc(-c2noc(=NCCC(C)(C)C(=O)[O-])[n-]2)cc1 ZINC000424381741 281155022 /nfs/dbraw/zinc/15/50/22/281155022.db2.gz ZMSFFAZTBVOTTE-UHFFFAOYSA-N -2 0 289.335 2.380 20 0 CEADRL CC(C)(C)c1nc(=NCCc2cccc(C(=O)[O-])c2)[n-]o1 ZINC000563214508 313723987 /nfs/dbraw/zinc/72/39/87/313723987.db2.gz WXWKLLRYWCCZAP-UHFFFAOYSA-N -2 0 289.335 2.142 20 0 CEADRL CC(C)c1n[n-]c(=NC[C@H](C(=O)[O-])c2ccccc2)s1 ZINC000569582015 314002055 /nfs/dbraw/zinc/00/20/55/314002055.db2.gz OYXPUPNVIPUCMW-NSHDSACASA-N -2 0 291.376 2.364 20 0 CEADRL CC(C)(C)c1nc(=NCc2cccc(C(=O)[O-])c2)[n-]o1 ZINC000571029020 314068351 /nfs/dbraw/zinc/06/83/51/314068351.db2.gz AUFCOOLNLNBLSW-UHFFFAOYSA-N -2 0 275.308 2.099 20 0 CEADRL CC(C)[C@@H](NC(=O)[O-])C(=O)Nc1cccc(Cl)c1[O-] ZINC000736375260 574785126 /nfs/dbraw/zinc/78/51/26/574785126.db2.gz JXAAZFWQLLIJPT-SECBINFHSA-N -2 0 286.715 2.276 20 0 CEADRL O=C([O-])CCCNC(=O)c1ccc(Cl)c(Cl)c1[O-] ZINC000738576594 574868667 /nfs/dbraw/zinc/86/86/67/574868667.db2.gz JWYUSBDHGGPIJW-UHFFFAOYSA-N -2 0 292.118 2.294 20 0 CEADRL O=C([O-])c1ccoc1COC(=O)c1cc(F)c([O-])c(F)c1 ZINC000833353462 601447101 /nfs/dbraw/zinc/44/71/01/601447101.db2.gz KWKYFDIVFXOQLD-UHFFFAOYSA-N -2 0 298.197 2.319 20 0 CEADRL CN=c1[n-]nc(SCc2ccc(C(=O)[O-])c(F)c2)s1 ZINC000385313838 601621054 /nfs/dbraw/zinc/62/10/54/601621054.db2.gz ZQFDZJGKLKOTIO-UHFFFAOYSA-N -2 0 299.352 2.131 20 0 CEADRL C[C@]1(C(=O)Nc2cccc(Cl)c2[O-])CCN(C(=O)[O-])C1 ZINC000825684659 604063234 /nfs/dbraw/zinc/06/32/34/604063234.db2.gz JFWUMTHWHQFMPZ-ZDUSSCGKSA-N -2 0 298.726 2.374 20 0 CEADRL Cc1nc(N2CCC[C@@H](CCC(=O)[O-])C2)sc1C(=O)[O-] ZINC000900962055 633909152 /nfs/dbraw/zinc/90/91/52/633909152.db2.gz JSRYRPGTQWBSHB-VIFPVBQESA-N -2 0 298.364 2.231 20 0 CEADRL O=C([O-])[C@@H]1CCCC[C@@H]1NC(=O)c1ccc([O-])c(Cl)c1 ZINC000070525319 641675223 /nfs/dbraw/zinc/67/52/23/641675223.db2.gz QGFYWNQLHDHBNH-KOLCDFICSA-N -2 0 297.738 2.419 20 0 CEADRL C[C@H]1CCc2c(=O)n(-c3ccccc3C(=O)[O-])[n-]c21 ZINC000871948428 649223389 /nfs/dbraw/zinc/22/33/89/649223389.db2.gz OBASDFKRZBYEEI-WCBMZHEXSA-N -2 0 258.277 2.134 20 0 CEADRL C[C@@H]1CCN(C(=O)c2ccc([O-])c(Cl)c2)[C@H](C(=O)[O-])C1 ZINC000124981639 803963528 /nfs/dbraw/zinc/96/35/28/803963528.db2.gz BWJNFCQKIWUAAA-KCJUWKMLSA-N -2 0 297.738 2.371 20 0 CEADRL Cc1cc(C)c(C)c(NCCOP(=O)([O-])[O-])c1C ZINC001168592157 808687082 /nfs/dbraw/zinc/68/70/82/808687082.db2.gz KUAJZWVWJJCZIS-UHFFFAOYSA-N -2 0 273.269 2.441 20 0 CEADRL CCCc1ccc(NCCOP(=O)([O-])[O-])cc1 ZINC001168592540 808687414 /nfs/dbraw/zinc/68/74/14/808687414.db2.gz UUHLXIKSUDLWEG-UHFFFAOYSA-N -2 0 259.242 2.160 20 0 CEADRL Nc1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1F ZINC001242161838 811230544 /nfs/dbraw/zinc/23/05/44/811230544.db2.gz KOKPDUIBBGKHFZ-UHFFFAOYSA-N -2 0 275.235 2.471 20 0 CEADRL Cc1ccc(C(=O)[O-])cc1-n1[n-]c(=O)c2cc(N)ccc21 ZINC001174982447 816124529 /nfs/dbraw/zinc/12/45/29/816124529.db2.gz OPMMMUXDHVCNGD-UHFFFAOYSA-N -2 0 283.287 2.320 20 0 CEADRL Cc1cnc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c(C)n1 ZINC001176240634 816373058 /nfs/dbraw/zinc/37/30/58/816373058.db2.gz ZPJJFXCMERQNAJ-UHFFFAOYSA-N -2 0 287.275 2.233 20 0 CEADRL Cc1ncnc(C)c1Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 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