smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(CCC(=O)[O-])nc([C@H]2CCCN2c2cc(C)[nH+]cn2)n1 ZINC000072367101 203208151 /nfs/dbraw/zinc/20/81/51/203208151.db2.gz ZLZOHISBJKAFOB-CQSZACIVSA-N 0 2 327.388 2.242 40 0 EEABLN Cc1cc(C)nc(Nc2cc(C)nc([C@H]3CCC[N@@H+]3CC(=O)[O-])n2)n1 ZINC000072384662 301266086 /nfs/dbraw/zinc/26/60/86/301266086.db2.gz LVYDWWBLYAUVSN-CYBMUJFWSA-N 0 2 342.403 2.157 40 0 EEABLN Cc1cc(C)nc(Nc2cc(C)nc([C@H]3CCC[N@H+]3CC(=O)[O-])n2)n1 ZINC000072384662 301266090 /nfs/dbraw/zinc/26/60/90/301266090.db2.gz LVYDWWBLYAUVSN-CYBMUJFWSA-N 0 2 342.403 2.157 40 0 EEABLN CCn1c2ccc(S(=O)(=O)Nc3cccc(C)n3)cc2oc1=O ZINC000072265360 441210214 /nfs/dbraw/zinc/21/02/14/441210214.db2.gz MTWLTEXTLJOIDK-UHFFFAOYSA-N 0 2 333.369 2.119 40 0 EEABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(OC)c2)c1 ZINC000145521726 463383094 /nfs/dbraw/zinc/38/30/94/463383094.db2.gz SPMXIINYCCGRLX-UHFFFAOYSA-N 0 2 339.344 2.422 40 0 EEABLN C[N@H+](Cc1cncc(C(=O)[O-])c1)[C@H]1CCN(c2ccccc2F)C1=O ZINC000903890664 981023303 /nfs/dbraw/zinc/02/33/03/981023303.db2.gz BVAMLDBNXACJGX-INIZCTEOSA-N 0 2 343.358 2.156 40 0 EEABLN C[N@@H+](Cc1cncc(C(=O)[O-])c1)[C@H]1CCN(c2ccccc2F)C1=O ZINC000903890664 981023308 /nfs/dbraw/zinc/02/33/08/981023308.db2.gz BVAMLDBNXACJGX-INIZCTEOSA-N 0 2 343.358 2.156 40 0 EEABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1ccccc1C ZINC000225877246 242067635 /nfs/dbraw/zinc/06/76/35/242067635.db2.gz XSAKQVPTQFGNHU-UHFFFAOYSA-N 0 2 325.415 2.384 40 0 EEABLN CC(=O)N1c2ccc(S(=O)(=O)Nc3c(C)n[nH]c3C)cc2C[C@H]1C ZINC000090230473 278076370 /nfs/dbraw/zinc/07/63/70/278076370.db2.gz IPGSBKCHKIPWTK-SECBINFHSA-N 0 2 348.428 2.125 40 0 EEABLN Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2 ZINC000057279915 302745371 /nfs/dbraw/zinc/74/53/71/302745371.db2.gz IXWBUPCLVABFJP-UHFFFAOYSA-N 0 2 348.428 2.067 40 0 EEABLN CN(C)c1ccc(NS(=O)(=O)c2cnn(C)c2)c(C(F)(F)F)c1 ZINC000078773351 463148005 /nfs/dbraw/zinc/14/80/05/463148005.db2.gz VHYGCHUKLXVYQK-UHFFFAOYSA-N 0 2 348.350 2.306 40 0 EEABLN Cc1nc2cc([C@@H]3CCCN(C(=O)n4ccnc4)C3)[nH]n2c(=O)c1C ZINC000100143629 463372389 /nfs/dbraw/zinc/37/23/89/463372389.db2.gz JAXSFFXOGCJWHQ-CYBMUJFWSA-N 0 2 340.387 2.096 40 0 EEABLN CN1CCc2ccc(NS(=O)(=O)c3ccnn3CC3CCC3)cc21 ZINC000903618624 1241196832 /nfs/dbraw/zinc/19/68/32/1241196832.db2.gz NELOCOWEDDWCQK-UHFFFAOYSA-N 0 2 346.456 2.476 40 0 EEABLN Cc1[nH+]c2ccc(C(F)(F)F)cc2n1CCCCS(=O)(=O)[O-] ZINC000002584586 462594928 /nfs/dbraw/zinc/59/49/28/462594928.db2.gz GNSFORWLEFLAAC-UHFFFAOYSA-O 0 2 337.343 2.451 40 0 EEABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2[nH]nnc2c1 ZINC000143808416 463372302 /nfs/dbraw/zinc/37/23/02/463372302.db2.gz BOMQXRZYFJJTEF-UHFFFAOYSA-N 0 2 338.776 2.421 40 0 EEABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2n[nH]nc2c1 ZINC000143808416 463372305 /nfs/dbraw/zinc/37/23/05/463372305.db2.gz BOMQXRZYFJJTEF-UHFFFAOYSA-N 0 2 338.776 2.421 40 0 EEABLN COc1ccc(NC(=O)c2sc(NS(C)(=O)=O)nc2C)cc1 ZINC000225878039 242067692 /nfs/dbraw/zinc/06/76/92/242067692.db2.gz OXQXNGPWGFTTLT-UHFFFAOYSA-N 0 2 341.414 2.084 40 0 EEABLN COC(=O)c1cccc(NS(=O)(=O)c2cc(F)ccc2OC)c1 ZINC000074934629 203297693 /nfs/dbraw/zinc/29/76/93/203297693.db2.gz ZYWZMQDOEWRGQK-UHFFFAOYSA-N 0 2 339.344 2.422 40 0 EEABLN O=C(c1ccc(Br)o1)N1CCC[C@H](C2N=NC(=O)O2)C1 ZINC000407995557 467492428 /nfs/dbraw/zinc/49/24/28/467492428.db2.gz IBCVOSIRBAICJU-ZETCQYMHSA-N 0 2 342.149 2.151 40 0 EEABLN Cc1cc(CCC(=O)[O-])nc([C@H]2CCCN(c3cc[nH+]c(C)n3)C2)n1 ZINC000072367083 203207633 /nfs/dbraw/zinc/20/76/33/203207633.db2.gz PTWFZRCQKIOJIS-AWEZNQCLSA-N 0 2 341.415 2.285 40 0 EEABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3n2C)cc1 ZINC000027923819 463209213 /nfs/dbraw/zinc/20/92/13/463209213.db2.gz PDYKEWCIECOCQB-UHFFFAOYSA-N 0 2 344.396 2.333 40 0 EEABLN Cc1cc2nc(C3CCN(C(=O)c4ncoc4C)CC3)cc(=O)n2[nH]1 ZINC000257336572 463784895 /nfs/dbraw/zinc/78/48/95/463784895.db2.gz YPAPXSMALDSFOG-UHFFFAOYSA-N 0 2 341.371 2.060 40 0 EEABLN Cc1cc(OCC(=O)Nc2ccc3nn[nH]c3c2)ccc1[N+](=O)[O-] ZINC000390835082 467414968 /nfs/dbraw/zinc/41/49/68/467414968.db2.gz CGDUZTKMLAMTFT-UHFFFAOYSA-N 0 2 327.300 2.192 40 0 EEABLN CC(C)c1cc(N2CC[C@H](n3cc(C(=O)[O-])nn3)C2)nc(C(C)C)[nH+]1 ZINC000514788185 467954246 /nfs/dbraw/zinc/95/42/46/467954246.db2.gz CWHIDFGOJMOJHX-LBPRGKRZSA-N 0 2 344.419 2.465 40 0 EEABLN Cc1cc2nc(C3CCN(C(=O)c4cscn4)CC3)cc(=O)n2[nH]1 ZINC000257218156 244173533 /nfs/dbraw/zinc/17/35/33/244173533.db2.gz DCBBUPKRCSDYLB-UHFFFAOYSA-N 0 2 343.412 2.220 40 0 EEABLN Cc1c[nH]nc1C1C[NH+](Cc2ncc(-c3ccccc3C(=O)[O-])cn2)C1 ZINC000257226195 244202623 /nfs/dbraw/zinc/20/26/23/244202623.db2.gz FJOIKKIDEMMYNM-UHFFFAOYSA-N 0 2 349.394 2.473 40 0 EEABLN CC(C)Cc1nnc(NS(=O)(=O)c2cnn(C(C)C)c2)s1 ZINC000072239134 203184348 /nfs/dbraw/zinc/18/43/48/203184348.db2.gz UPSLYBKNJRKJBZ-UHFFFAOYSA-N 0 2 329.451 2.315 40 0 EEABLN CCN(CC)C(=O)CSc1nc(O)cc(=O)n1-c1ccc(C)cc1 ZINC000000505676 206237158 /nfs/dbraw/zinc/23/71/58/206237158.db2.gz VRLBBJGBBYWNEZ-UHFFFAOYSA-N 0 2 347.440 2.207 40 0 EEABLN CCn1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c1C ZINC000006947259 462713632 /nfs/dbraw/zinc/71/36/32/462713632.db2.gz YNMWUXQIWFQODG-OQLLNIDSSA-N 0 2 338.367 2.186 40 0 EEABLN O=C(c1cc(F)c(F)c(O)c1F)N(CCO)CCc1ccccc1 ZINC000097374923 463356689 /nfs/dbraw/zinc/35/66/89/463356689.db2.gz KVXWRCWZLRCQDP-UHFFFAOYSA-N 0 2 339.313 2.487 40 0 EEABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)N(C)Cc1ccccc1 ZINC000225878381 242067872 /nfs/dbraw/zinc/06/78/72/242067872.db2.gz MYTQDHGAZVDZEL-UHFFFAOYSA-N 0 2 339.442 2.095 40 0 EEABLN CCc1nnc(Nc2cc(C)nc([C@H]3CCN(C(C)=O)C3)n2)s1 ZINC000072382432 203210664 /nfs/dbraw/zinc/21/06/64/203210664.db2.gz FFRANRFWWKHAGN-NSHDSACASA-N 0 2 332.433 2.278 40 0 EEABLN Cc1ccc(C[C@H]2[C@@H](O)CCCN2C(=O)CCc2cc(=O)[nH]o2)cc1 ZINC000585275460 468999773 /nfs/dbraw/zinc/99/97/73/468999773.db2.gz BETMHUMXTWUIOD-IRXDYDNUSA-N 0 2 344.411 2.216 40 0 EEABLN CCn1c(=O)oc2cc(S(=O)(=O)Nc3nccs3)c(C)cc21 ZINC000223359654 241638403 /nfs/dbraw/zinc/63/84/03/241638403.db2.gz PITXNXZSKZNMSK-UHFFFAOYSA-N 0 2 339.398 2.180 40 0 EEABLN CCCn1nccc1NS(=O)(=O)c1cccc(C(=O)OC)c1C ZINC000078718285 463142438 /nfs/dbraw/zinc/14/24/38/463142438.db2.gz FYZXTIMPWQJPDH-UHFFFAOYSA-N 0 2 337.401 2.189 40 0 EEABLN Cc1cc(CCC(=O)[O-])nc([C@H]2CCCN2c2cc[nH+]c(C)n2)n1 ZINC000072367085 216172955 /nfs/dbraw/zinc/17/29/55/216172955.db2.gz HDUZHJLHCJVGLO-CQSZACIVSA-N 0 2 327.388 2.242 40 0 EEABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)NCc1cccc(C)c1 ZINC000225875911 242068462 /nfs/dbraw/zinc/06/84/62/242068462.db2.gz DYEXGCQSMHHJRO-UHFFFAOYSA-N 0 2 339.442 2.061 40 0 EEABLN COc1c(C)cc(C)cc1S(=O)(=O)Nc1ccc2nc(C)nn2c1 ZINC000225754234 242019084 /nfs/dbraw/zinc/01/90/84/242019084.db2.gz CDDXKYJPJKQMBE-UHFFFAOYSA-N 0 2 346.412 2.464 40 0 EEABLN Cc1nc(C)c(C(=O)N2CCC[C@@H]2c2nc(C)c(F)c(=O)[nH]2)s1 ZINC000019579335 212047082 /nfs/dbraw/zinc/04/70/82/212047082.db2.gz WKUUNLOOQOLMLU-SNVBAGLBSA-N 0 2 336.392 2.268 40 0 EEABLN Cc1cc(CNC(=O)C2=NN(c3ccc(F)cc3C)CC2=O)no1 ZINC000080474422 217306674 /nfs/dbraw/zinc/30/66/74/217306674.db2.gz QXYOCRHWLBEANW-UHFFFAOYSA-N 0 2 330.319 2.252 40 0 EEABLN O=C([O-])c1cccc(N2CCC[C@H](CNC(=O)CC(F)(F)F)C2)[nH+]1 ZINC000416420558 313219702 /nfs/dbraw/zinc/21/97/02/313219702.db2.gz ZXSYYNYDXKHCSY-SNVBAGLBSA-N 0 2 345.321 2.065 40 0 EEABLN COCCc1cc(NS(=O)(=O)c2c(F)cccc2Cl)n(C)n1 ZINC000153519513 323330849 /nfs/dbraw/zinc/33/08/49/323330849.db2.gz NQTKGODIKXNUAE-UHFFFAOYSA-N 0 2 347.799 2.202 40 0 EEABLN CC[C@H](C)CC(=O)NS(=O)(=O)c1cnn(Cc2ccccc2)c1 ZINC000192242603 464892572 /nfs/dbraw/zinc/89/25/72/464892572.db2.gz FBOHXTIDLBUCNU-ZDUSSCGKSA-N 0 2 335.429 2.173 40 0 EEABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCCCN1C(=O)c1ccsc1 ZINC000257252193 244270270 /nfs/dbraw/zinc/27/02/70/244270270.db2.gz JTWMFBGRSXRGAA-LLVKDONJSA-N 0 2 339.442 2.242 40 0 EEABLN CC1(C)OC[C@@H]2C[C@@]21NC(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000529058634 317530418 /nfs/dbraw/zinc/53/04/18/317530418.db2.gz LXTUTDLKODIDJU-LKFCYVNXSA-N 0 2 336.442 2.378 40 0 EEABLN O=C(c1ccc(S(=O)(=O)Nc2ccccn2)cc1)N1CCCC1 ZINC000252497413 464969915 /nfs/dbraw/zinc/96/99/15/464969915.db2.gz QGVCEUQVDXRCFE-UHFFFAOYSA-N 0 2 331.397 2.118 40 0 EEABLN C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)Cc1nc(C(=O)[O-])co1 ZINC000563278073 469219542 /nfs/dbraw/zinc/21/95/42/469219542.db2.gz OADFTMSQERVLGA-LLVKDONJSA-N 0 2 327.344 2.147 40 0 EEABLN C[C@H](c1ccc(-n2cncn2)cc1)[N@@H+](C)Cc1nc(C(=O)[O-])co1 ZINC000563278073 469219546 /nfs/dbraw/zinc/21/95/46/469219546.db2.gz OADFTMSQERVLGA-LLVKDONJSA-N 0 2 327.344 2.147 40 0 EEABLN CCc1ccc(C(=O)Nc2ccc3nn[nH]c3c2)cc1S(C)(=O)=O ZINC000157507036 463137588 /nfs/dbraw/zinc/13/75/88/463137588.db2.gz PVQFWKRSKFEGTF-UHFFFAOYSA-N 0 2 344.396 2.176 40 0 EEABLN O=S(=O)(NCC(F)(F)F)N(Cc1ccc(F)cc1F)C1CC1 ZINC000195115122 463994020 /nfs/dbraw/zinc/99/40/20/463994020.db2.gz BNTUDGFGVGMPIN-UHFFFAOYSA-N 0 2 344.305 2.326 40 0 EEABLN COCCC[N@@H+]1Cc2cccc([N-]S(=O)(=O)c3ccco3)c2C1 ZINC000195573183 464079141 /nfs/dbraw/zinc/07/91/41/464079141.db2.gz XCXQXFPNFYYDPA-UHFFFAOYSA-N 0 2 336.413 2.433 40 0 EEABLN COCCC[N@H+]1Cc2cccc([N-]S(=O)(=O)c3ccco3)c2C1 ZINC000195573183 464079147 /nfs/dbraw/zinc/07/91/47/464079147.db2.gz XCXQXFPNFYYDPA-UHFFFAOYSA-N 0 2 336.413 2.433 40 0 EEABLN CCn1cc(S(=O)(=O)Nc2cc(Cl)ccc2N(C)C)cn1 ZINC000078773355 217117164 /nfs/dbraw/zinc/11/71/64/217117164.db2.gz DYDMPHLDMJPJJJ-UHFFFAOYSA-N 0 2 328.825 2.423 40 0 EEABLN Cc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2[S@@]1=O ZINC000005721965 462667383 /nfs/dbraw/zinc/66/73/83/462667383.db2.gz RVFIOMHKARCXSS-IQMFZBJNSA-N 0 2 328.393 2.452 40 0 EEABLN CNC(=O)c1cc(S(=O)(=O)Nc2ccccc2OC)c(C)s1 ZINC000006679983 462696293 /nfs/dbraw/zinc/69/62/93/462696293.db2.gz OQIRGUBEDORKMH-UHFFFAOYSA-N 0 2 340.426 2.226 40 0 EEABLN CCCCc1c(O)nc(SCC(=O)N(C)CCCC)[nH]c1=O ZINC000013453758 462893060 /nfs/dbraw/zinc/89/30/60/462893060.db2.gz ZFPUQGQFNDMUNC-UHFFFAOYSA-N 0 2 327.450 2.169 40 0 EEABLN Cc1cnn(-c2ccc(S(=O)(=O)Nc3cc(C)on3)cc2F)c1 ZINC000096462644 463278000 /nfs/dbraw/zinc/27/80/00/463278000.db2.gz HIOPLURBIDZXLY-UHFFFAOYSA-N 0 2 336.348 2.417 40 0 EEABLN O=C([O-])c1cccc(O[C@@H]2C[N@@H+](Cc3ccc(Cl)cn3)C[C@H]2O)c1 ZINC000257294452 463766404 /nfs/dbraw/zinc/76/64/04/463766404.db2.gz QUFJVLBAVYYAIT-HZPDHXFCSA-N 0 2 348.786 2.057 40 0 EEABLN O=C([O-])c1cccc(O[C@@H]2C[N@H+](Cc3ccc(Cl)cn3)C[C@H]2O)c1 ZINC000257294452 463766406 /nfs/dbraw/zinc/76/64/06/463766406.db2.gz QUFJVLBAVYYAIT-HZPDHXFCSA-N 0 2 348.786 2.057 40 0 EEABLN Cc1c(C[N@@H+]2CCC[C@@H]2c2nc(C)cc(CCC(=O)[O-])n2)cnn1C ZINC000257304030 463770261 /nfs/dbraw/zinc/77/02/61/463770261.db2.gz SJULKJWKQBFIBW-MRXNPFEDSA-N 0 2 343.431 2.181 40 0 EEABLN Cc1c(C[N@H+]2CCC[C@@H]2c2nc(C)cc(CCC(=O)[O-])n2)cnn1C ZINC000257304030 463770265 /nfs/dbraw/zinc/77/02/65/463770265.db2.gz SJULKJWKQBFIBW-MRXNPFEDSA-N 0 2 343.431 2.181 40 0 EEABLN CC[C@@H](C)CC(=O)NS(=O)(=O)c1cnn(Cc2ccccc2)c1 ZINC000192242597 464893351 /nfs/dbraw/zinc/89/33/51/464893351.db2.gz FBOHXTIDLBUCNU-CYBMUJFWSA-N 0 2 335.429 2.173 40 0 EEABLN CO[C@@H](C)C(=O)Nc1nc(-c2ccc(Br)cc2F)n[nH]1 ZINC000390835834 467414895 /nfs/dbraw/zinc/41/48/95/467414895.db2.gz ZJJUNLSYBUIPDE-LURJTMIESA-N 0 2 343.156 2.347 40 0 EEABLN O=C(c1ccc(Br)o1)N1CCC[C@@H](C2N=NC(=O)O2)C1 ZINC000407995553 467492208 /nfs/dbraw/zinc/49/22/08/467492208.db2.gz IBCVOSIRBAICJU-SSDOTTSWSA-N 0 2 342.149 2.151 40 0 EEABLN CC(C)Cn1c[nH+]c2c1[C@@H](C(=O)[O-])CN(C(=O)Cc1cccs1)C2 ZINC000096100551 463173125 /nfs/dbraw/zinc/17/31/25/463173125.db2.gz PCCRSAWIGQMMIQ-ZDUSSCGKSA-N 0 2 347.440 2.354 40 0 EEABLN O=C(c1cc(F)c(F)c(O)c1F)N1CCC(n2cccn2)CC1 ZINC000097374742 463356543 /nfs/dbraw/zinc/35/65/43/463356543.db2.gz QHZQRHOAZDVNPC-UHFFFAOYSA-N 0 2 325.290 2.483 40 0 EEABLN CCc1cc(C2CC2)nc(NS(=O)(=O)c2ccc(OC)nc2)n1 ZINC000194820395 463936134 /nfs/dbraw/zinc/93/61/34/463936134.db2.gz ZXWLKLPTBHUYLF-UHFFFAOYSA-N 0 2 334.401 2.121 40 0 EEABLN CCCSc1nnc(NS(=O)(=O)c2c(C)noc2C)s1 ZINC000224169921 464148117 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