smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NC(=O)c2cccnc2-c2cncn2C)cc1 ZINC000257230097 202962534 /nfs/dbraw/zinc/96/25/34/202962534.db2.gz GAUXCCUUMPQQLM-UHFFFAOYSA-N 0 2 308.341 2.743 40 0 DFABLN CC1=NN(c2ccccc2)C(=O)[C@@H]1NC(=O)c1ccc(C)cc1 ZINC000100938974 426483560 /nfs/dbraw/zinc/48/35/60/426483560.db2.gz HECYOUNUQOHNDS-MRXNPFEDSA-N 0 2 307.353 2.516 40 0 DFABLN Oc1c(F)c(I)ccc1Br ZINC000090413880 304844536 /nfs/dbraw/zinc/84/45/36/304844536.db2.gz BADQACQRTYPWKS-UHFFFAOYSA-N 0 2 316.895 2.898 40 0 DFABLN Cc1cc(C2CC2)nc(NS(=O)(=O)Cc2cccc(F)c2)n1 ZINC000191810386 323239097 /nfs/dbraw/zinc/23/90/97/323239097.db2.gz GMKCXBSHPIDFLV-UHFFFAOYSA-N 0 2 321.377 2.743 40 0 DFABLN CCCc1cc(NS(=O)(=O)c2ccc3c(c2)CCC3)[nH]n1 ZINC000079096071 185157443 /nfs/dbraw/zinc/15/74/43/185157443.db2.gz IHRHJYMMDBGDBI-UHFFFAOYSA-N 0 2 305.403 2.652 40 0 DFABLN Cc1cc(S(=O)(=O)Nc2nc(C)cc(C)n2)sc1Cl ZINC000195578575 201418108 /nfs/dbraw/zinc/41/81/08/201418108.db2.gz GDECJCSWKCAPKE-UHFFFAOYSA-N 0 2 317.823 2.918 40 0 DFABLN O=C([O-])C1CCN(c2nc(C3CC3)[nH+]c3c2CCCC3)CC1 ZINC000096516932 193675038 /nfs/dbraw/zinc/67/50/38/193675038.db2.gz KAUSMTKNLLBOPR-UHFFFAOYSA-N 0 2 301.390 2.534 40 0 DFABLN O=C(Nc1nc(-c2ccoc2)n[nH]1)c1cccnc1C(F)(F)F ZINC000195578029 399188100 /nfs/dbraw/zinc/18/81/00/399188100.db2.gz HKWUZXARWUVZNK-UHFFFAOYSA-N 0 2 323.234 2.731 40 0 DFABLN COC(=O)c1cnc(Nc2nc(C)c3cccc(C)c3n2)nc1C ZINC000020634140 182240129 /nfs/dbraw/zinc/24/01/29/182240129.db2.gz KPJCEXLGPSSANB-UHFFFAOYSA-N 0 2 323.356 2.875 40 0 DFABLN O=C(NCC[C@H]1CCCO1)c1ccc(Cl)c(Cl)c1O ZINC000084339159 542508745 /nfs/dbraw/zinc/50/87/45/542508745.db2.gz FWNFQNWHAGEVBL-MRVPVSSYSA-N 0 2 304.173 2.998 40 0 DFABLN Cc1nc(N2CC[C@H](C(=O)[O-])C2)cc(-c2ccc(F)cc2)[nH+]1 ZINC000096516903 426437997 /nfs/dbraw/zinc/43/79/97/426437997.db2.gz YSFUECIWSVNJBI-LBPRGKRZSA-N 0 2 301.321 2.502 40 0 DFABLN COc1ccc(CC[NH2+]c2ccc(N)cc2C(=O)[O-])cc1OC ZINC000225323427 426596855 /nfs/dbraw/zinc/59/68/55/426596855.db2.gz MQTJBJMUBIWJSD-UHFFFAOYSA-N 0 2 316.357 2.639 40 0 DFABLN CO[C@H]1CN(C(=O)c2cc(F)c(O)c(Cl)c2)CC[C@H]1C ZINC000192620706 294572239 /nfs/dbraw/zinc/57/22/39/294572239.db2.gz XATAUXGIZAWDON-PELKAZGASA-N 0 2 301.745 2.682 40 0 DFABLN COc1ccccc1S(=O)(=O)Nc1cc(C(C)(C)C)n[nH]1 ZINC000078822827 398992303 /nfs/dbraw/zinc/99/23/03/398992303.db2.gz DNXCKRJIGCDHDJ-UHFFFAOYSA-N 0 2 309.391 2.517 40 0 DFABLN O=C([O-])c1[nH+]c(-c2cn(Cc3ccccc3)cn2)n2ccccc12 ZINC000110066234 194308110 /nfs/dbraw/zinc/30/81/10/194308110.db2.gz WXOSJJCXTYSVDE-UHFFFAOYSA-N 0 2 318.336 2.944 40 0 DFABLN Cc1ccccc1C(=O)NC(O)(C(F)(F)F)C(F)(F)F ZINC000001650015 425585301 /nfs/dbraw/zinc/58/53/01/425585301.db2.gz SMXVQRCIOXFCHT-UHFFFAOYSA-N 0 2 301.186 2.538 40 0 DFABLN O=C1NC(=S)NC1=Cc1c(Cl)cc(Cl)c(O)c1Cl ZINC000113830528 426122028 /nfs/dbraw/zinc/12/20/28/426122028.db2.gz FFGQCLMCSMHLMR-LZCJLJQNSA-N 0 2 323.588 2.698 40 0 DFABLN CC(=O)N1CCCC[C@H]1c1ccnc(Nc2nccs2)n1 ZINC000072377493 191141254 /nfs/dbraw/zinc/14/12/54/191141254.db2.gz IBPSPKVGXFQOOI-LBPRGKRZSA-N 0 2 303.391 2.750 40 0 DFABLN O=C1CCCN1c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000005329221 181230312 /nfs/dbraw/zinc/23/03/12/181230312.db2.gz NLYRLIWDUDGJNH-UHFFFAOYSA-N 0 2 322.411 2.676 40 0 DFABLN C[S@](=O)c1cccc(NC(=O)c2c(O)cc(F)cc2F)c1 ZINC000081758367 192320153 /nfs/dbraw/zinc/32/01/53/192320153.db2.gz ZLEMPFSJOSEDOK-OAQYLSRUSA-N 0 2 311.309 2.660 40 0 DFABLN CCN(CC)C(=O)[C@@H](c1ccccc1)[S@](=O)C1CCOCC1 ZINC000194622928 201264219 /nfs/dbraw/zinc/26/42/19/201264219.db2.gz YBOHRQKZTLWXKH-OPAMFIHVSA-N 0 2 323.458 2.524 40 0 DFABLN Cc1cc2cc(NS(=O)(=O)c3cn(C)nc3C)ccc2o1 ZINC000012117109 425718020 /nfs/dbraw/zinc/71/80/20/425718020.db2.gz BWVONUFHUDSGRU-UHFFFAOYSA-N 0 2 305.359 2.584 40 0 DFABLN CSc1nnc(NS(=O)(=O)Cc2cccc(C)c2)s1 ZINC000225309649 426596622 /nfs/dbraw/zinc/59/66/22/426596622.db2.gz ZTMSHXVISAINFH-UHFFFAOYSA-N 0 2 315.445 2.510 40 0 DFABLN Cc1ncc(C[NH+](C)C)c([C@@H]2CCC[N@@H+]2Cc2cccn2C)n1 ZINC000257231204 427317208 /nfs/dbraw/zinc/31/72/08/427317208.db2.gz GFTYUMINHLFBQQ-KRWDZBQOSA-N 0 2 313.449 2.522 40 0 DFABLN CCn1cc(-c2[nH]ncc2C(=O)NCCc2cccc(C)c2)cn1 ZINC000390835354 323343202 /nfs/dbraw/zinc/34/32/02/323343202.db2.gz LQAUQZXZUUXSDV-UHFFFAOYSA-N 0 2 323.400 2.574 40 0 DFABLN CCn1nc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1F ZINC000252488658 202844746 /nfs/dbraw/zinc/84/47/46/202844746.db2.gz IWFJQBREMOMVEN-UHFFFAOYSA-N 0 2 311.382 2.768 40 0 DFABLN CC(=O)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1 ZINC000015443932 182002396 /nfs/dbraw/zinc/00/23/96/182002396.db2.gz GFWRLBNNBRRZSV-UHFFFAOYSA-N 0 2 306.536 2.723 40 0 DFABLN CCn1cc(S(=O)(=O)Nc2ccc3c(ccn3C)c2)c(C)n1 ZINC000012147758 425719983 /nfs/dbraw/zinc/71/99/83/425719983.db2.gz NLPAJYICFYTXOD-UHFFFAOYSA-N 0 2 318.402 2.504 40 0 DFABLN CCn1nc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1F ZINC000252508101 427182675 /nfs/dbraw/zinc/18/26/75/427182675.db2.gz XCVOVEIAPMCYGZ-UHFFFAOYSA-N 0 2 315.345 2.599 40 0 DFABLN Cc1c[nH]c([C@@H]2CCC[N@@H+]2Cc2ccccc2OCC(=O)[O-])n1 ZINC000257233865 427318381 /nfs/dbraw/zinc/31/83/81/427318381.db2.gz GRCHPLIXFXYTIC-AWEZNQCLSA-N 0 2 315.373 2.519 40 0 DFABLN Cc1c[nH]c([C@@H]2CCC[N@H+]2Cc2ccccc2OCC(=O)[O-])n1 ZINC000257233865 427318384 /nfs/dbraw/zinc/31/83/84/427318384.db2.gz GRCHPLIXFXYTIC-AWEZNQCLSA-N 0 2 315.373 2.519 40 0 DFABLN CCC1C(=O)Nc2cccc(I)c2C1=O ZINC000685937428 546411322 /nfs/dbraw/zinc/41/13/22/546411322.db2.gz UNEMLLZPIZQERV-UHFFFAOYSA-N 0 2 315.110 2.813 40 0 DFABLN CCc1c(O)[nH]c2cccc(I)c2c1=O ZINC000685937428 546411323 /nfs/dbraw/zinc/41/13/23/546411323.db2.gz UNEMLLZPIZQERV-UHFFFAOYSA-N 0 2 315.110 2.813 40 0 DFABLN CCCN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O ZINC000006879168 398356122 /nfs/dbraw/zinc/35/61/22/398356122.db2.gz AOCMZJQWLNYFGP-JXMROGBWSA-N 0 2 308.315 2.747 40 0 DFABLN CSc1nnc(NS(=O)(=O)c2ccc(F)c(C)c2)s1 ZINC000225610874 186283216 /nfs/dbraw/zinc/28/32/16/186283216.db2.gz CMYWLANSEZLSNG-UHFFFAOYSA-N 0 2 319.408 2.508 40 0 DFABLN COc1cc(OC)cc(OCC(=O)Nc2ccc(F)c(F)c2)c1 ZINC000005476687 181248237 /nfs/dbraw/zinc/24/82/37/181248237.db2.gz OSZKCHGHYPVSPG-UHFFFAOYSA-N 0 2 323.295 3.000 40 0 DFABLN CCSc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1 ZINC000005924060 181296273 /nfs/dbraw/zinc/29/62/73/181296273.db2.gz KRBNVRREAGZDFJ-UHFFFAOYSA-N 0 2 319.408 2.590 40 0 DFABLN CCN(CC)C(=O)[C@H](c1ccccc1)[S@](=O)C1CCOCC1 ZINC000194622942 201264092 /nfs/dbraw/zinc/26/40/92/201264092.db2.gz YBOHRQKZTLWXKH-KSFYIVLOSA-N 0 2 323.458 2.524 40 0 DFABLN Cc1ccccc1-c1noc([C@@H](C)Sc2n[nH]c(=O)[nH]2)n1 ZINC000194628655 201264974 /nfs/dbraw/zinc/26/49/74/201264974.db2.gz AFAAPCQHXYDUET-MRVPVSSYSA-N 0 2 303.347 2.722 40 0 DFABLN Cc1n[nH]c(NS(=O)(=O)c2ccc(F)cc2Cl)c1C ZINC000079108551 399017495 /nfs/dbraw/zinc/01/74/95/399017495.db2.gz FVZZBLLLCLXMEH-UHFFFAOYSA-N 0 2 303.746 2.620 40 0 DFABLN O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(O)cc(=O)[nH]1 ZINC000016385474 425785982 /nfs/dbraw/zinc/78/59/82/425785982.db2.gz JUCUGLNXZNSXQV-UHFFFAOYSA-N 0 2 315.116 2.839 40 0 DFABLN O=C(Nc1ccc(Cl)c(Cl)c1)NC1=NC(=O)CC(=O)N1 ZINC000016385474 425785991 /nfs/dbraw/zinc/78/59/91/425785991.db2.gz JUCUGLNXZNSXQV-UHFFFAOYSA-N 0 2 315.116 2.839 40 0 DFABLN Cc1nc(N2CCC(C(=O)[O-])CC2)cc(-c2ccc(F)cc2)[nH+]1 ZINC000070458552 425972847 /nfs/dbraw/zinc/97/28/47/425972847.db2.gz STZNEMXTQSLQSL-UHFFFAOYSA-N 0 2 315.348 2.892 40 0 DFABLN CCC(=O)N1CCC(c2csc(Nc3ncccn3)n2)CC1 ZINC000072363595 191132942 /nfs/dbraw/zinc/13/29/42/191132942.db2.gz WYJYQMAFMWAJIB-UHFFFAOYSA-N 0 2 317.418 2.793 40 0 DFABLN O=c1cc(CO)occ1OCCCOc1cccc(Cl)c1 ZINC000194651896 201268851 /nfs/dbraw/zinc/26/88/51/201268851.db2.gz WHWYPPJPQCLJRU-UHFFFAOYSA-N 0 2 310.733 2.633 40 0 DFABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccccc2C)c1 ZINC000063146432 184273619 /nfs/dbraw/zinc/27/36/19/184273619.db2.gz WLIUJNPLARMAST-UHFFFAOYSA-N 0 2 323.345 2.722 40 0 DFABLN Cc1cc(S(=O)(=O)Nc2cc(CC(C)C)n[nH]2)ccc1F ZINC000084090247 426232338 /nfs/dbraw/zinc/23/23/38/426232338.db2.gz KPWIPZKTWIIGLZ-UHFFFAOYSA-N 0 2 311.382 2.857 40 0 DFABLN Oc1c(F)c(Br)ccc1I ZINC000238721443 426711315 /nfs/dbraw/zinc/71/13/15/426711315.db2.gz RKILROPZXYGAPD-UHFFFAOYSA-N 0 2 316.895 2.898 40 0 DFABLN Cc1c[nH]c(-c2cc(C[C@@H]3CCN(c4cccc[nH+]4)C3)ncn2)n1 ZINC000257232341 427316027 /nfs/dbraw/zinc/31/60/27/427316027.db2.gz GKMQLLQSAUKLNT-AWEZNQCLSA-N 0 2 320.400 2.639 40 0 DFABLN Cc1cccc(S(=O)(=O)Nc2nccc(C3CC3)n2)c1F ZINC000530157156 317772802 /nfs/dbraw/zinc/77/28/02/317772802.db2.gz OFMCEHSLDPOMSU-UHFFFAOYSA-N 0 2 307.350 2.602 40 0 DFABLN CCn1cc(Cn2cc(NCc3ccc(F)s3)cn2)cn1 ZINC000256053117 202923400 /nfs/dbraw/zinc/92/34/00/202923400.db2.gz QCHVFLMHJHRRSU-UHFFFAOYSA-N 0 2 305.382 2.961 40 0 DFABLN CCn1cc(-c2cc(=O)n3[nH]cc(-c4ccccc4)c3n2)cn1 ZINC000019525130 182128193 /nfs/dbraw/zinc/12/81/93/182128193.db2.gz BAUOZUCZHIYXFS-UHFFFAOYSA-N 0 2 305.341 2.985 40 0 DFABLN Cc1n[nH]c(NS(=O)(=O)c2ccc(OCC(C)C)cc2)c1C ZINC000084052135 542505854 /nfs/dbraw/zinc/50/58/54/542505854.db2.gz JRGSVMYJORMRMT-UHFFFAOYSA-N 0 2 323.418 2.862 40 0 DFABLN Cc1[nH]nc(NS(=O)(=O)c2ccc(OCC(C)C)cc2)c1C ZINC000084052135 542505856 /nfs/dbraw/zinc/50/58/56/542505856.db2.gz JRGSVMYJORMRMT-UHFFFAOYSA-N 0 2 323.418 2.862 40 0 DFABLN O=C([O-])[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000002527377 425595214 /nfs/dbraw/zinc/59/52/14/425595214.db2.gz PWHUNCHBVFJCSV-HNNXBMFYSA-N 0 2 320.389 2.835 40 0 DFABLN Cc1nc(N2CCC[C@@H](C(=O)[O-])C2)cc(-c2ccc(F)cc2)[nH+]1 ZINC000070458551 425972449 /nfs/dbraw/zinc/97/24/49/425972449.db2.gz LENVKBXACABZOA-CYBMUJFWSA-N 0 2 315.348 2.892 40 0 DFABLN CCCSc1nnc(NS(=O)(=O)c2ccccc2)s1 ZINC000223269921 426586380 /nfs/dbraw/zinc/58/63/80/426586380.db2.gz HUBLADXRKYPQSD-UHFFFAOYSA-N 0 2 315.445 2.841 40 0 DFABLN Cc1cc(-c2ccccc2)n2[nH]c(=O)c(Br)c2n1 ZINC000000027948 301034416 /nfs/dbraw/zinc/03/44/16/301034416.db2.gz MDPCXRDMHSTEAZ-UHFFFAOYSA-N 0 2 304.147 2.761 40 0 DFABLN COc1cccc(NC(=O)COc2cc(OC)cc(OC)c2)c1 ZINC000005476665 181247902 /nfs/dbraw/zinc/24/79/02/181247902.db2.gz QEQWAWUZEUZPQD-UHFFFAOYSA-N 0 2 317.341 2.730 40 0 DFABLN O=C([O-])C[N@@H+]1CCC[C@H]1c1csc(Nc2ccccn2)n1 ZINC000072384675 304067821 /nfs/dbraw/zinc/06/78/21/304067821.db2.gz HUBVEKZDACBBMI-NSHDSACASA-N 0 2 304.375 2.503 40 0 DFABLN O=C([O-])C[N@H+]1CCC[C@H]1c1csc(Nc2ccccn2)n1 ZINC000072384675 304067822 /nfs/dbraw/zinc/06/78/22/304067822.db2.gz HUBVEKZDACBBMI-NSHDSACASA-N 0 2 304.375 2.503 40 0 DFABLN N=C1SC(=Cc2ccc(O)cc2O)C(O)=C1c1nccs1 ZINC000137218329 398875690 /nfs/dbraw/zinc/87/56/90/398875690.db2.gz JDLGCZOOMNRUMM-YNMDQZIGSA-N 0 2 318.379 2.972 40 0 DFABLN COC(=O)c1cnc(Nc2nc(C)c3ccc(C)cc3n2)nc1C ZINC000020634149 182240140 /nfs/dbraw/zinc/24/01/40/182240140.db2.gz WYEIDQLKRUBYHT-UHFFFAOYSA-N 0 2 323.356 2.875 40 0 DFABLN CCOC(=O)[C@@H]1CC(=O)N(c2cc(Cl)c(O)c(Cl)c2)C1 ZINC000057327750 184033352 /nfs/dbraw/zinc/03/33/52/184033352.db2.gz FXLRGOQMUZDKLA-SSDOTTSWSA-N 0 2 318.156 2.615 40 0 DFABLN CCN1C(=O)C(=Cc2cc(Cl)c(O)c(Cl)c2)NC1=S ZINC000409008219 257224708 /nfs/dbraw/zinc/22/47/08/257224708.db2.gz WQNCBEHHANHPHM-UITAMQMPSA-N 0 2 317.197 2.777 40 0 DFABLN Cc1c(NS(=O)(=O)c2ccc3ccccc3c2)cnn1C ZINC000002777600 425601426 /nfs/dbraw/zinc/60/14/26/425601426.db2.gz SSFHWHXTCPAABW-UHFFFAOYSA-N 0 2 301.371 2.683 40 0 DFABLN CO[C@@H]1CN(C(=O)c2cc(F)c(O)c(Cl)c2)CC[C@@H]1C ZINC000192620741 427576324 /nfs/dbraw/zinc/57/63/24/427576324.db2.gz XATAUXGIZAWDON-QPUJVOFHSA-N 0 2 301.745 2.682 40 0 DFABLN O=c1c2c3c(sc2nc2[nH]nc(-c4ccccc4)n21)CCC3 ZINC000100748822 304816126 /nfs/dbraw/zinc/81/61/26/304816126.db2.gz DJTIYGVDOSLWBD-UHFFFAOYSA-N 0 2 308.366 2.788 40 0 DFABLN O=S(=O)(Nc1noc(-c2ccsc2)n1)c1cccs1 ZINC000195570059 399187951 /nfs/dbraw/zinc/18/79/51/399187951.db2.gz FTGKOIBTKYFWTK-UHFFFAOYSA-N 0 2 313.385 2.660 40 0 DFABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(C)cc2)c1 ZINC000063146539 184273735 /nfs/dbraw/zinc/27/37/35/184273735.db2.gz RGMPKNLFWGIQKT-UHFFFAOYSA-N 0 2 323.345 2.722 40 0 DFABLN 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