smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)Cc2ccc(Cl)cc2)cc1 ZINC000216798520 571598032 /nfs/dbraw/zinc/59/80/32/571598032.db2.gz YLOPMCKOGGEYPG-UHFFFAOYSA-N 1 1 555.100 3.866 40 70 KHIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216798822 571598059 /nfs/dbraw/zinc/59/80/59/571598059.db2.gz IFUZCKUEJAQYNQ-UHFFFAOYSA-N 1 1 541.073 3.557 40 70 KHIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216798993 571597996 /nfs/dbraw/zinc/59/79/96/571597996.db2.gz UZAQHYCKOMGIPP-UHFFFAOYSA-N 1 1 555.100 3.600 40 70 KHIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216799356 571598008 /nfs/dbraw/zinc/59/80/08/571598008.db2.gz UHNAWBVQUBYXLE-UHFFFAOYSA-N 1 1 585.524 3.666 40 70 KHIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216799528 571598065 /nfs/dbraw/zinc/59/80/65/571598065.db2.gz WNUQHJUWCAVXGS-UHFFFAOYSA-N 1 1 599.551 3.709 40 70 KHIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(C3CCCCC3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216799700 571598079 /nfs/dbraw/zinc/59/80/79/571598079.db2.gz SKMPEDAGVLKTSG-UHFFFAOYSA-N 1 1 577.545 3.799 40 70 KHIBMO Cc1ccc(CN(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000216801475 571598071 /nfs/dbraw/zinc/59/80/71/571598071.db2.gz KDKPYFPYHXJDKV-UHFFFAOYSA-N 1 1 534.682 3.521 40 70 KHIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccc(Br)cc3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000216801992 571598037 /nfs/dbraw/zinc/59/80/37/571598037.db2.gz FKLQVFJHSOSJFI-UHFFFAOYSA-N 1 1 585.524 3.666 40 70 KHIBMO Cc1ccc(CN(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000216802301 571597978 /nfs/dbraw/zinc/59/79/78/571597978.db2.gz FEXVDYBUHHQRDH-UHFFFAOYSA-N 1 1 555.100 3.866 40 70 KHIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216802455 571598057 /nfs/dbraw/zinc/59/80/57/571598057.db2.gz KYBQTAYKLUGPOJ-UHFFFAOYSA-N 1 1 559.063 3.696 40 70 KHIBMO Cc1cccc(CN(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000216802634 571598073 /nfs/dbraw/zinc/59/80/73/571598073.db2.gz OEQKHMMHSYNCIM-UHFFFAOYSA-N 1 1 555.100 3.866 40 70 KHIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccccc3F)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216803214 571598267 /nfs/dbraw/zinc/59/82/67/571598267.db2.gz MDBJPYULNRFDDJ-UHFFFAOYSA-N 1 1 559.063 3.696 40 70 KHIBMO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)Cc2ccc(Br)cc2)cc1 ZINC000216804307 571598231 /nfs/dbraw/zinc/59/82/31/571598231.db2.gz HYDHIGDSGKHRFL-UHFFFAOYSA-N 1 1 599.551 3.975 40 70 KHIBMO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)Cc2cccc(Cl)c2)cc1 ZINC000216805230 571598217 /nfs/dbraw/zinc/59/82/17/571598217.db2.gz BDPZMGWFZLLMLQ-UHFFFAOYSA-N 1 1 555.100 3.866 40 70 KHIBMO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)Cc2ccccc2Cl)cc1 ZINC000216805584 571598257 /nfs/dbraw/zinc/59/82/57/571598257.db2.gz BVKUPGJDYCHQQT-UHFFFAOYSA-N 1 1 555.100 3.866 40 70 KHIBMO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)Cc2cccc(C)c2)cc1 ZINC000216805768 571598184 /nfs/dbraw/zinc/59/81/84/571598184.db2.gz WIVFMBJJYYNQIG-UHFFFAOYSA-N 1 1 534.682 3.521 40 70 KHIBMO Cc1ccccc1CN(CC(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000216805946 571598209 /nfs/dbraw/zinc/59/82/09/571598209.db2.gz OTMSKHPAXCFFBI-UHFFFAOYSA-N 1 1 555.100 3.866 40 70 KHIBMO Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)Cc2ccccc2)c(C)c1 ZINC000216806288 571598263 /nfs/dbraw/zinc/59/82/63/571598263.db2.gz NBNVPHHIDNOGRY-UHFFFAOYSA-N 1 1 548.709 3.829 40 70 KHIBMO Cc1ccc(CN(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000216806428 571598213 /nfs/dbraw/zinc/59/82/13/571598213.db2.gz FPMDFJHCZQWODJ-UHFFFAOYSA-N 1 1 599.551 3.975 40 70 KHIBMO Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)c(C)c1 ZINC000216808606 571598542 /nfs/dbraw/zinc/59/85/42/571598542.db2.gz LXMBQDNXYNTKDM-UHFFFAOYSA-N 1 1 562.736 3.872 40 70 KHIBMO Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)C2CCCCC2)c(C)c1 ZINC000216808973 571598462 /nfs/dbraw/zinc/59/84/62/571598462.db2.gz SIIPONNSZYQCKV-UHFFFAOYSA-N 1 1 540.730 3.962 40 70 KHIBMO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)c1ccc(Cl)cc1 ZINC000216811274 571598588 /nfs/dbraw/zinc/59/85/88/571598588.db2.gz KDGKGIRZDGGXQT-UHFFFAOYSA-N 1 1 571.099 3.879 40 70 KHIBMO COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)Cc2ccccc2)cc1Cl ZINC000216811453 571598572 /nfs/dbraw/zinc/59/85/72/571598572.db2.gz PHBCPOPTHPFRRU-UHFFFAOYSA-N 1 1 571.099 3.566 40 70 KHIBMO COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)C2CCCCC2)cc1Cl ZINC000216811646 571598512 /nfs/dbraw/zinc/59/85/12/571598512.db2.gz DFLAAIMYKZADEK-UHFFFAOYSA-N 1 1 563.120 3.698 40 70 KHIBMO COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1Cl ZINC000216811809 571598499 /nfs/dbraw/zinc/59/84/99/571598499.db2.gz SDEZAGQRBFQVDU-UHFFFAOYSA-N 1 1 585.126 3.608 40 70 KHIBMO COc1ccc(N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl ZINC000216813170 571598808 /nfs/dbraw/zinc/59/88/08/571598808.db2.gz GMARNELZDANYLO-UHFFFAOYSA-N 1 1 601.125 3.887 40 70 KHIBMO CCOc1ccc(N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000216813684 571598740 /nfs/dbraw/zinc/59/87/40/571598740.db2.gz IGEMHFVFRUPCLL-UHFFFAOYSA-N 1 1 580.707 3.624 40 70 KHIBMO CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)Cc2ccccc2)cc1C ZINC000216814039 571598758 /nfs/dbraw/zinc/59/87/58/571598758.db2.gz VIPHACBOLHKSLK-UHFFFAOYSA-N 1 1 564.708 3.611 40 70 KHIBMO COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)Cc1ccccc1 ZINC000216815416 571598798 /nfs/dbraw/zinc/59/87/98/571598798.db2.gz QYAGHSAVUKBTJF-UHFFFAOYSA-N 1 1 571.099 3.566 40 70 KHIBMO CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)Cc2ccccc2)cc1Cl ZINC000216815742 571598714 /nfs/dbraw/zinc/59/87/14/571598714.db2.gz ADROWETVRWRFND-UHFFFAOYSA-N 1 1 585.126 3.956 40 70 KHIBMO Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)c(C)c1 ZINC000216819740 571599076 /nfs/dbraw/zinc/59/90/76/571599076.db2.gz KCSPVZRWFDLWDH-MHZLTWQESA-N 1 1 548.709 3.528 40 70 KHIBMO Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)c(C)c1 ZINC000216819778 571599102 /nfs/dbraw/zinc/59/91/02/571599102.db2.gz KCSPVZRWFDLWDH-HHHXNRCGSA-N 1 1 548.709 3.528 40 70 KHIBMO Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1 ZINC000216836023 571600105 /nfs/dbraw/zinc/60/01/05/571600105.db2.gz ASLVSCCXRMQQQT-UHFFFAOYSA-N 1 1 562.692 3.542 40 70 KHIBMO C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1)c1ccccc1 ZINC000216839454 571600323 /nfs/dbraw/zinc/60/03/23/571600323.db2.gz KCYILWCAGQLOLM-JOCHJYFZSA-N 1 1 534.682 3.685 40 70 KHIBMO C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1)c1ccccc1 ZINC000216839487 571600331 /nfs/dbraw/zinc/60/03/31/571600331.db2.gz KCYILWCAGQLOLM-QFIPXVFZSA-N 1 1 534.682 3.685 40 70 KHIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)CC1 ZINC000216841022 571600615 /nfs/dbraw/zinc/60/06/15/571600615.db2.gz RIYOCQNLCFERHW-UHFFFAOYSA-N 1 1 546.693 3.787 40 70 KHIBMO COC(=O)C[C@H](c1cccc(Br)c1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218068107 571603221 /nfs/dbraw/zinc/60/32/21/571603221.db2.gz ISIJDXLRYDZWAH-YRISNDGFSA-N 1 1 555.425 3.584 40 70 KHIBMO COC(=O)C[C@H](c1cccc(Br)c1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218068107 571603220 /nfs/dbraw/zinc/60/32/20/571603220.db2.gz ISIJDXLRYDZWAH-YRISNDGFSA-N 1 1 555.425 3.584 40 70 KHIBMO COC(=O)C[C@@H](c1cccc(Br)c1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218068186 571603230 /nfs/dbraw/zinc/60/32/30/571603230.db2.gz ISIJDXLRYDZWAH-CDXJDZJCSA-N 1 1 555.425 3.584 40 70 KHIBMO COC(=O)C[C@@H](c1cccc(Br)c1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218068186 571603229 /nfs/dbraw/zinc/60/32/29/571603229.db2.gz ISIJDXLRYDZWAH-CDXJDZJCSA-N 1 1 555.425 3.584 40 70 KHIBMO COC(=O)C[C@H](c1ccc(SC)cc1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218114656 571603544 /nfs/dbraw/zinc/60/35/44/571603544.db2.gz XNHPSQKIKXNIER-LRXVAGHRSA-N 1 1 522.623 3.543 40 70 KHIBMO COC(=O)C[C@H](c1ccc(SC)cc1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218114656 571603543 /nfs/dbraw/zinc/60/35/43/571603543.db2.gz XNHPSQKIKXNIER-LRXVAGHRSA-N 1 1 522.623 3.543 40 70 KHIBMO COC(=O)C[C@@H](c1ccc(SC)cc1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218114718 571603536 /nfs/dbraw/zinc/60/35/36/571603536.db2.gz XNHPSQKIKXNIER-KPLVRAHFSA-N 1 1 522.623 3.543 40 70 KHIBMO COC(=O)C[C@@H](c1ccc(SC)cc1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218114718 571603535 /nfs/dbraw/zinc/60/35/35/571603535.db2.gz XNHPSQKIKXNIER-KPLVRAHFSA-N 1 1 522.623 3.543 40 70 KHIBMO