smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([C@H](C)NC(=O)[C@@H]2CCC[N@@H+](C)C2)cc1OCC ZINC000216911838 241220081 /nfs/dbraw/zinc/22/00/81/241220081.db2.gz PCFMBFCWGROVOR-GOEBONIOSA-N 1 1 334.460 3.003 40 70 EGIBMO C[N@H+](Cc1nc2cc(Br)ccc2[nH]1)CC1CCOCC1 ZINC000161352260 323223473 /nfs/dbraw/zinc/22/34/73/323223473.db2.gz YBXJDWPPGYGPGS-UHFFFAOYSA-N 1 1 338.249 3.184 40 70 EGIBMO C[N@@H+](Cc1nc2ccc(Br)cc2[nH]1)CC1CCOCC1 ZINC000161352260 323223476 /nfs/dbraw/zinc/22/34/76/323223476.db2.gz YBXJDWPPGYGPGS-UHFFFAOYSA-N 1 1 338.249 3.184 40 70 EGIBMO C[N@H+](Cc1nc2ccc(Br)cc2[nH]1)CC1CCOCC1 ZINC000161352260 323223477 /nfs/dbraw/zinc/22/34/77/323223477.db2.gz YBXJDWPPGYGPGS-UHFFFAOYSA-N 1 1 338.249 3.184 40 70 EGIBMO C[N@H+]1CCC[C@H](C(=O)NCCCSCc2cccc(Cl)c2)C1 ZINC000216916928 241222335 /nfs/dbraw/zinc/22/23/35/241222335.db2.gz JAPSLCSMORHYDX-HNNXBMFYSA-N 1 1 340.920 3.421 40 70 EGIBMO CN(C)C(=O)C(C)(C)[NH2+]Cc1nc(-c2c(F)cccc2F)cs1 ZINC000160558071 323223250 /nfs/dbraw/zinc/22/32/50/323223250.db2.gz ZIOWYSOCMPGQDL-UHFFFAOYSA-N 1 1 339.411 3.045 40 70 EGIBMO CCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCC[N@@H+](C)C2)cc1OCC ZINC000216911810 535410221 /nfs/dbraw/zinc/41/02/21/535410221.db2.gz PCFMBFCWGROVOR-GDBMZVCRSA-N 1 1 334.460 3.003 40 70 EGIBMO CSc1nc(Nc2ccc(C)c(C)c2)cc(N2CC[NH+](C)CC2)n1 ZINC000216850796 241214856 /nfs/dbraw/zinc/21/48/56/241214856.db2.gz RUJRHJBECNFBNV-UHFFFAOYSA-N 1 1 343.500 3.311 40 70 EGIBMO C[N@H+]1CCC[C@@H](C(=O)NCCSCc2c(F)cccc2Cl)C1 ZINC000216907667 536362123 /nfs/dbraw/zinc/36/21/23/536362123.db2.gz LNAIVOKBWYZJFJ-GFCCVEGCSA-N 1 1 344.883 3.170 40 70 EGIBMO CCOc1ccc([C@H](C)NC(=O)[C@H]2CCC[N@@H+](C)C2)cc1OCC ZINC000216911894 241220557 /nfs/dbraw/zinc/22/05/57/241220557.db2.gz PCFMBFCWGROVOR-HOCLYGCPSA-N 1 1 334.460 3.003 40 70 EGIBMO C[N@H+]1CCC[C@H](C(=O)NCCCSCc2ccccc2Cl)C1 ZINC000216916866 241224158 /nfs/dbraw/zinc/22/41/58/241224158.db2.gz DJFOGBKYSBSFDQ-AWEZNQCLSA-N 1 1 340.920 3.421 40 70 EGIBMO CSc1nc(Nc2ccc(C)cc2C)cc(N2CC[NH+](C)CC2)n1 ZINC000216850718 241215068 /nfs/dbraw/zinc/21/50/68/241215068.db2.gz GEVYBQSMHNCWPJ-UHFFFAOYSA-N 1 1 343.500 3.311 40 70 EGIBMO CSc1ccccc1Nc1cc(N2CC[NH+](C)CC2)nc(C)n1 ZINC000216850399 241215050 /nfs/dbraw/zinc/21/50/50/241215050.db2.gz WNZYFAYMTOPUEX-UHFFFAOYSA-N 1 1 329.473 3.002 40 70 EGIBMO Cc1nc(Nc2ccc(F)c(Cl)c2)cc(N2CC[NH+](C)CC2)n1 ZINC000216849449 241215261 /nfs/dbraw/zinc/21/52/61/241215261.db2.gz ZTFVOZMUNXATTA-UHFFFAOYSA-N 1 1 335.814 3.073 40 70 EGIBMO CSc1nc(Nc2cc(C)cc(C)c2)cc(N2CC[NH+](C)CC2)n1 ZINC000216850833 241215793 /nfs/dbraw/zinc/21/57/93/241215793.db2.gz XSWMAZQRQSPZEE-UHFFFAOYSA-N 1 1 343.500 3.311 40 70 EGIBMO Cc1nc(Nc2ccc(C(C)C)cc2)cc(N2CC[NH+](C)CC2)n1 ZINC000216848683 241215543 /nfs/dbraw/zinc/21/55/43/241215543.db2.gz SGZJEPJHFPILCL-UHFFFAOYSA-N 1 1 325.460 3.404 40 70 EGIBMO C[N@H+]1CCC[C@@H](C(=O)NCCSCc2ccc(Cl)cc2)C1 ZINC000216906249 536362044 /nfs/dbraw/zinc/36/20/44/536362044.db2.gz IWJGDAXDEPYABC-CQSZACIVSA-N 1 1 326.893 3.031 40 70 EGIBMO Cc1ccc(Nc2cc(N3CC[NH+](C)CC3)nc(C)n2)cc1Cl ZINC000216849219 241214901 /nfs/dbraw/zinc/21/49/01/241214901.db2.gz LCRXKLSCRZWDCX-UHFFFAOYSA-N 1 1 331.851 3.242 40 70 EGIBMO CSc1nc(Nc2cccc(Cl)c2)cc(N2CC[NH+](C)CC2)n1 ZINC000216851186 241215335 /nfs/dbraw/zinc/21/53/35/241215335.db2.gz JDEHMAYWLFHRBH-UHFFFAOYSA-N 1 1 349.891 3.347 40 70 EGIBMO C[N@H+]1CCC[C@H](C(=O)NCCSCc2ccccc2Cl)C1 ZINC000216906118 241220620 /nfs/dbraw/zinc/22/06/20/241220620.db2.gz FUKXHHNMFDVXOB-ZDUSSCGKSA-N 1 1 326.893 3.031 40 70 EGIBMO CSc1cccc(Nc2cc(N3CC[NH+](C)CC3)nc(C)n2)c1 ZINC000216850101 241216526 /nfs/dbraw/zinc/21/65/26/241216526.db2.gz JRVZWGIFXQTILW-UHFFFAOYSA-N 1 1 329.473 3.002 40 70 EGIBMO C[NH+]1CCN(c2cc(Nc3cccc(Cl)c3Cl)ncn2)CC1 ZINC000216846882 241215236 /nfs/dbraw/zinc/21/52/36/241215236.db2.gz RDLDHYQZNPHTLN-UHFFFAOYSA-N 1 1 338.242 3.279 40 70 EGIBMO CCc1ccccc1Nc1cc(N2CC[NH+](C)CC2)nc(SC)n1 ZINC000216850872 535964613 /nfs/dbraw/zinc/96/46/13/535964613.db2.gz ZJVIVSRHABNAJL-UHFFFAOYSA-N 1 1 343.500 3.256 40 70 EGIBMO C[N@H+]1CCC[C@@H](C(=O)Nc2ccccc2C(=O)NC2CCCCC2)C1 ZINC000216907906 536362101 /nfs/dbraw/zinc/36/21/01/536362101.db2.gz HAHCIURJNOAZIU-OAHLLOKOSA-N 1 1 343.471 3.029 40 70 EGIBMO C[N@H+]1CCC[C@@H](C(=O)NCCCSc2ccc(Cl)cc2)C1 ZINC000216916384 536362398 /nfs/dbraw/zinc/36/23/98/536362398.db2.gz HSQJOEFCAPVKAR-CYBMUJFWSA-N 1 1 326.893 3.280 40 70 EGIBMO C[N@H+]1CCC[C@@H](C(=O)NCCCSCc2ccc(Cl)cc2)C1 ZINC000216916964 536362082 /nfs/dbraw/zinc/36/20/82/536362082.db2.gz ZJNCWHMLVIEJMZ-OAHLLOKOSA-N 1 1 340.920 3.421 40 70 EGIBMO C[N@H+]1CCC[C@@H](C(=O)NCCSCc2cccc(Cl)c2)C1 ZINC000216906165 536362534 /nfs/dbraw/zinc/36/25/34/536362534.db2.gz NUIDYBUXRASCBQ-CQSZACIVSA-N 1 1 326.893 3.031 40 70 EGIBMO C[N@H+]1CCC[C@@H](C(=O)NCCCSCc2ccccc2Cl)C1 ZINC000216916839 536362435 /nfs/dbraw/zinc/36/24/35/536362435.db2.gz DJFOGBKYSBSFDQ-CQSZACIVSA-N 1 1 340.920 3.421 40 70 EGIBMO CSc1nc(Nc2cc(C)ccc2C)cc(N2CC[NH+](C)CC2)n1 ZINC000216850757 241215385 /nfs/dbraw/zinc/21/53/85/241215385.db2.gz DPGCIUINPPWLGO-UHFFFAOYSA-N 1 1 343.500 3.311 40 70 EGIBMO CSc1nc(Nc2ccc(C)cc2)cc(N2CC[NH+](C)CC2)n1 ZINC000216850636 241214661 /nfs/dbraw/zinc/21/46/61/241214661.db2.gz IACJTAURNRZCQU-UHFFFAOYSA-N 1 1 329.473 3.002 40 70 EGIBMO CCc1ccc(Nc2cc(N3CC[NH+](C)CC3)nc(SC)n2)cc1 ZINC000216850906 536190432 /nfs/dbraw/zinc/19/04/32/536190432.db2.gz DMESONQSGNICQY-UHFFFAOYSA-N 1 1 343.500 3.256 40 70 EGIBMO C[N@H+]1CCC[C@@H](C(=O)NCCSCc2ccccc2Cl)C1 ZINC000216906086 536361967 /nfs/dbraw/zinc/36/19/67/536361967.db2.gz FUKXHHNMFDVXOB-CYBMUJFWSA-N 1 1 326.893 3.031 40 70 EGIBMO C[N@H+]1CCC[C@H](C(=O)NCCCSCc2ccc(Cl)cc2)C1 ZINC000216916992 241222620 /nfs/dbraw/zinc/22/26/20/241222620.db2.gz ZJNCWHMLVIEJMZ-HNNXBMFYSA-N 1 1 340.920 3.421 40 70 EGIBMO C[NH+]1CCN(c2cc(Nc3ccc(Cl)cc3Cl)ncn2)CC1 ZINC000216846922 241214837 /nfs/dbraw/zinc/21/48/37/241214837.db2.gz VCWVYUUGFRJXIA-UHFFFAOYSA-N 1 1 338.242 3.279 40 70 EGIBMO CSc1nc(Nc2ccc(Cl)cc2)cc(N2CC[NH+](C)CC2)n1 ZINC000216851225 241216442 /nfs/dbraw/zinc/21/64/42/241216442.db2.gz WOQQXBMBBRHZCQ-UHFFFAOYSA-N 1 1 349.891 3.347 40 70 EGIBMO C[N@H+]1CCC[C@H](C(=O)NCCSCc2cccc(Cl)c2)C1 ZINC000216906199 241221145 /nfs/dbraw/zinc/22/11/45/241221145.db2.gz NUIDYBUXRASCBQ-AWEZNQCLSA-N 1 1 326.893 3.031 40 70 EGIBMO Cc1cc(Cl)ccc1Nc1cc(N2CC[NH+](C)CC2)nc(C)n1 ZINC000216849180 241216038 /nfs/dbraw/zinc/21/60/38/241216038.db2.gz YVTPSKKIUWWDGX-UHFFFAOYSA-N 1 1 331.851 3.242 40 70 EGIBMO Cc1nc(Nc2cccc3ccccc32)cc(N2CC[NH+](C)CC2)n1 ZINC000216848728 241215949 /nfs/dbraw/zinc/21/59/49/241215949.db2.gz CPTBENNWYLMJHN-UHFFFAOYSA-N 1 1 333.439 3.434 40 70 EGIBMO C[NH+]1CCN(c2cc(Nc3ccc(Cl)c(Cl)c3)ncn2)CC1 ZINC000216846971 241214959 /nfs/dbraw/zinc/21/49/59/241214959.db2.gz WNXHOBLMQVSVSH-UHFFFAOYSA-N 1 1 338.242 3.279 40 70 EGIBMO C[N@H+]1CCC[C@H](C(=O)NCCSCc2c(F)cccc2Cl)C1 ZINC000216907695 241220037 /nfs/dbraw/zinc/22/00/37/241220037.db2.gz LNAIVOKBWYZJFJ-LBPRGKRZSA-N 1 1 344.883 3.170 40 70 EGIBMO CSc1nc(Nc2ccccc2Cl)cc(N2CC[NH+](C)CC2)n1 ZINC000216851152 274189753 /nfs/dbraw/zinc/18/97/53/274189753.db2.gz MAJNXQORVJMKPD-UHFFFAOYSA-N 1 1 349.891 3.347 40 70 EGIBMO C[N@H+]1CCC[C@@H](C(=O)NCCCSCc2cccc(Cl)c2)C1 ZINC000216916902 536362169 /nfs/dbraw/zinc/36/21/69/536362169.db2.gz JAPSLCSMORHYDX-OAHLLOKOSA-N 1 1 340.920 3.421 40 70 EGIBMO C[NH+]1CCN(c2cc(Nc3cc(Cl)cc(Cl)c3)ncn2)CC1 ZINC000216847010 241214417 /nfs/dbraw/zinc/21/44/17/241214417.db2.gz RWGJJMZWHZRDMI-UHFFFAOYSA-N 1 1 338.242 3.279 40 70 EGIBMO CCCCc1ccc(Nc2cc(N3CC[NH+](C)CC3)ncn2)cc1 ZINC000216848040 535093790 /nfs/dbraw/zinc/09/37/90/535093790.db2.gz MAAOIMFMDRGXNL-UHFFFAOYSA-N 1 1 325.460 3.315 40 70 EGIBMO CSc1nc(Nc2cccc(C)c2C)cc(N2CC[NH+](C)CC2)n1 ZINC000216850681 241214361 /nfs/dbraw/zinc/21/43/61/241214361.db2.gz ZQOSADMXSLNNLD-UHFFFAOYSA-N 1 1 343.500 3.311 40 70 EGIBMO C[N@H+]1CCC[C@H](C(=O)NCCCSc2ccc(Cl)cc2)C1 ZINC000216916413 241223118 /nfs/dbraw/zinc/22/31/18/241223118.db2.gz HSQJOEFCAPVKAR-ZDUSSCGKSA-N 1 1 326.893 3.280 40 70 EGIBMO C[N@@H+](CCCn1ccnc1)Cc1nc2cc(Br)ccc2[nH]1 ZINC000161208715 323223450 /nfs/dbraw/zinc/22/34/50/323223450.db2.gz DNMFMWIJCCSJHN-UHFFFAOYSA-N 1 1 348.248 3.044 40 70 EGIBMO C[N@H+]1CCC[C@H](C(=O)Nc2ccccc2C(=O)NC2CCCCC2)C1 ZINC000216907938 536382394 /nfs/dbraw/zinc/38/23/94/536382394.db2.gz HAHCIURJNOAZIU-HNNXBMFYSA-N 1 1 343.471 3.029 40 70 EGIBMO C[N@H+]1CCC[C@H](C(=O)NCCSCc2ccc(Cl)cc2)C1 ZINC000216906284 241219601 /nfs/dbraw/zinc/21/96/01/241219601.db2.gz IWJGDAXDEPYABC-AWEZNQCLSA-N 1 1 326.893 3.031 40 70 EGIBMO CSc1nc(Nc2ccccc2C)cc(N2CC[NH+](C)CC2)n1 ZINC000216850553 241215775 /nfs/dbraw/zinc/21/57/75/241215775.db2.gz AWBVHRXWNBOKGR-UHFFFAOYSA-N 1 1 329.473 3.002 40 70 EGIBMO CSc1nc(Nc2cccc(C)c2)cc(N2CC[NH+](C)CC2)n1 ZINC000216850595 241215966 /nfs/dbraw/zinc/21/59/66/241215966.db2.gz URHUPHWDECOSLO-UHFFFAOYSA-N 1 1 329.473 3.002 40 70 EGIBMO Cc1nc(Nc2cccc(Cl)c2C)cc(N2CC[NH+](C)CC2)n1 ZINC000216849141 241215485 /nfs/dbraw/zinc/21/54/85/241215485.db2.gz BKYGDRYDEJFPDO-UHFFFAOYSA-N 1 1 331.851 3.242 40 70 EGIBMO CCOc1ccc([C@@H](C)NC(=O)[C@H]2CCC[N@@H+](C)C2)cc1OCC ZINC000216911864 535409794 /nfs/dbraw/zinc/40/97/94/535409794.db2.gz PCFMBFCWGROVOR-ZBFHGGJFSA-N 1 1 334.460 3.003 40 70 EGIBMO