smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000217459990 569880104 /nfs/dbraw/zinc/88/01/04/569880104.db2.gz XNHAYVGJWRCDTD-UONOGXRCSA-N 1 1 454.914 2.827 40 70 JFIBMO COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000217459990 569880105 /nfs/dbraw/zinc/88/01/05/569880105.db2.gz XNHAYVGJWRCDTD-UONOGXRCSA-N 1 1 454.914 2.827 40 70 JFIBMO COC(=O)C[C@@H](c1ccccc1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217988327 569882394 /nfs/dbraw/zinc/88/23/94/569882394.db2.gz AVQVHWUIBNOFEC-DSKINZAPSA-N 1 1 476.529 2.821 40 70 JFIBMO COC(=O)C[C@@H](c1ccccc1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217988327 569882395 /nfs/dbraw/zinc/88/23/95/569882395.db2.gz AVQVHWUIBNOFEC-DSKINZAPSA-N 1 1 476.529 2.821 40 70 JFIBMO COC(=O)C[C@@H](CC(C)C)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218034028 569882515 /nfs/dbraw/zinc/88/25/15/569882515.db2.gz NLHOWUGICGLMIB-RCCFBDPRSA-N 1 1 456.539 2.819 40 70 JFIBMO COC(=O)C[C@@H](CC(C)C)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218034028 569882516 /nfs/dbraw/zinc/88/25/16/569882516.db2.gz NLHOWUGICGLMIB-RCCFBDPRSA-N 1 1 456.539 2.819 40 70 JFIBMO COC(=O)C[C@H](CC(C)C)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218033955 569882600 /nfs/dbraw/zinc/88/26/00/569882600.db2.gz NLHOWUGICGLMIB-OKZBNKHCSA-N 1 1 456.539 2.819 40 70 JFIBMO COC(=O)C[C@H](CC(C)C)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218033955 569882601 /nfs/dbraw/zinc/88/26/01/569882601.db2.gz NLHOWUGICGLMIB-OKZBNKHCSA-N 1 1 456.539 2.819 40 70 JFIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)CC1 ZINC000216840751 569879794 /nfs/dbraw/zinc/87/97/94/569879794.db2.gz ZBCBBXBFKJJIEV-UHFFFAOYSA-N 1 1 498.649 2.820 40 70 JFIBMO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000217403456 569880014 /nfs/dbraw/zinc/88/00/14/569880014.db2.gz WNFLHMRCNSIPIT-UONOGXRCSA-N 1 1 499.365 2.937 40 70 JFIBMO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000217403456 569880015 /nfs/dbraw/zinc/88/00/15/569880015.db2.gz WNFLHMRCNSIPIT-UONOGXRCSA-N 1 1 499.365 2.937 40 70 JFIBMO COC(=O)C[C@H](c1ccc(O)cc1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218098842 569882744 /nfs/dbraw/zinc/88/27/44/569882744.db2.gz QGIGXXZUOOJHCA-YRISNDGFSA-N 1 1 492.528 2.527 40 70 JFIBMO COC(=O)C[C@H](c1ccc(O)cc1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218098842 569882745 /nfs/dbraw/zinc/88/27/45/569882745.db2.gz QGIGXXZUOOJHCA-YRISNDGFSA-N 1 1 492.528 2.527 40 70 JFIBMO COc1ccc2cnn(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@H+]6CCCC[C@@H]56)[C@@H]43)c(=O)c2c1OC ZINC000217955318 569882177 /nfs/dbraw/zinc/88/21/77/569882177.db2.gz WXVGQKSLOIXHMC-UGCAPWQASA-N 1 1 478.593 2.835 40 70 JFIBMO CC(C)c1ccc(CC2(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000217359871 569879954 /nfs/dbraw/zinc/87/99/54/569879954.db2.gz PLMGNFGJYYANFF-RBBKRZOGSA-N 1 1 490.604 2.670 40 70 JFIBMO O=C(CCc1cn(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)c2ccccc12)N1CCOCC1 ZINC000217529503 569880283 /nfs/dbraw/zinc/88/02/83/569880283.db2.gz UHOMZOPUEBCZFO-RBBKRZOGSA-N 1 1 460.578 2.671 40 70 JFIBMO CN(CC(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000216807066 569879455 /nfs/dbraw/zinc/87/94/55/569879455.db2.gz XWTJCNAGOLLEGT-UHFFFAOYSA-N 1 1 499.420 2.640 40 70 JFIBMO CN(Cc1ccccc1)Cc1c(O)c(=O)cc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)n1C ZINC000217558724 569880369 /nfs/dbraw/zinc/88/03/69/569880369.db2.gz AZOVDONMMZHDQV-LEWJYISDSA-N 1 1 460.578 2.504 40 70 JFIBMO COC(=O)C[C@H](c1ccccc1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217988243 569882354 /nfs/dbraw/zinc/88/23/54/569882354.db2.gz AVQVHWUIBNOFEC-FBBABVLZSA-N 1 1 476.529 2.821 40 70 JFIBMO COC(=O)C[C@H](c1ccccc1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217988243 569882355 /nfs/dbraw/zinc/88/23/55/569882355.db2.gz AVQVHWUIBNOFEC-FBBABVLZSA-N 1 1 476.529 2.821 40 70 JFIBMO COC(=O)C[C@H](c1ccsc1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217997064 569882378 /nfs/dbraw/zinc/88/23/78/569882378.db2.gz QWDBKCCOHAZDKH-KVSKMBFKSA-N 1 1 482.558 2.883 40 70 JFIBMO COC(=O)C[C@H](c1ccsc1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217997064 569882379 /nfs/dbraw/zinc/88/23/79/569882379.db2.gz QWDBKCCOHAZDKH-KVSKMBFKSA-N 1 1 482.558 2.883 40 70 JFIBMO COC(=O)C[C@@H](c1cccc(O)c1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218106054 569882725 /nfs/dbraw/zinc/88/27/25/569882725.db2.gz YPFGOJCXWLUXKL-CDXJDZJCSA-N 1 1 492.528 2.527 40 70 JFIBMO COC(=O)C[C@@H](c1cccc(O)c1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218106054 569882726 /nfs/dbraw/zinc/88/27/26/569882726.db2.gz YPFGOJCXWLUXKL-CDXJDZJCSA-N 1 1 492.528 2.527 40 70 JFIBMO COC(=O)C[C@H](c1ccc(C)o1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217949844 569882203 /nfs/dbraw/zinc/88/22/03/569882203.db2.gz IFXJDPXZMUAPBH-YQVWRLOYSA-N 1 1 480.517 2.723 40 70 JFIBMO COC(=O)C[C@H](c1ccc(C)o1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217949844 569882204 /nfs/dbraw/zinc/88/22/04/569882204.db2.gz IFXJDPXZMUAPBH-YQVWRLOYSA-N 1 1 480.517 2.723 40 70 JFIBMO O=c1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)oc(CN2CCc3ccccc3C2)c1O ZINC000217665744 569880905 /nfs/dbraw/zinc/88/09/05/569880905.db2.gz FVAHCJAUZBVLNI-GHTZIAJQSA-N 1 1 459.546 2.685 40 70 JFIBMO O=c1cc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)oc(CN2CCc3ccccc3C2)c1O ZINC000217665744 569880906 /nfs/dbraw/zinc/88/09/06/569880906.db2.gz FVAHCJAUZBVLNI-GHTZIAJQSA-N 1 1 459.546 2.685 40 70 JFIBMO COC(=O)C[C@@H](c1ccc(C)o1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217949919 569882168 /nfs/dbraw/zinc/88/21/68/569882168.db2.gz IFXJDPXZMUAPBH-SCTDSRPQSA-N 1 1 480.517 2.723 40 70 JFIBMO COC(=O)C[C@@H](c1ccc(C)o1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217949919 569882169 /nfs/dbraw/zinc/88/21/69/569882169.db2.gz IFXJDPXZMUAPBH-SCTDSRPQSA-N 1 1 480.517 2.723 40 70 JFIBMO Cn1c(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc(=O)c(O)c1C[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000217565113 569880326 /nfs/dbraw/zinc/88/03/26/569880326.db2.gz VPEVQZDQRBMPRM-ACIOBRDBSA-N 1 1 486.616 2.861 40 70 JFIBMO Cn1c(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc(=O)c(O)c1C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000217565113 569880327 /nfs/dbraw/zinc/88/03/27/569880327.db2.gz VPEVQZDQRBMPRM-ACIOBRDBSA-N 1 1 486.616 2.861 40 70 JFIBMO COC(=O)C[C@H](c1cccc(O)c1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218105977 569882686 /nfs/dbraw/zinc/88/26/86/569882686.db2.gz YPFGOJCXWLUXKL-YRISNDGFSA-N 1 1 492.528 2.527 40 70 JFIBMO COC(=O)C[C@H](c1cccc(O)c1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218105977 569882687 /nfs/dbraw/zinc/88/26/87/569882687.db2.gz YPFGOJCXWLUXKL-YRISNDGFSA-N 1 1 492.528 2.527 40 70 JFIBMO CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000216839005 569879701 /nfs/dbraw/zinc/87/97/01/569879701.db2.gz UHSVTUFRBAIWQH-UHFFFAOYSA-N 1 1 486.638 2.580 40 70 JFIBMO COC(=O)C[C@@H](c1cccs1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218057707 569882505 /nfs/dbraw/zinc/88/25/05/569882505.db2.gz PMMHCGNEYSCAGT-JZXOWHBKSA-N 1 1 482.558 2.883 40 70 JFIBMO COC(=O)C[C@@H](c1cccs1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218057707 569882506 /nfs/dbraw/zinc/88/25/06/569882506.db2.gz PMMHCGNEYSCAGT-JZXOWHBKSA-N 1 1 482.558 2.883 40 70 JFIBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)cc2)CC1 ZINC000216839912 569879710 /nfs/dbraw/zinc/87/97/10/569879710.db2.gz MGVGTSZHODWNQH-UHFFFAOYSA-N 1 1 486.638 2.722 40 70 JFIBMO CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000216840552 569879778 /nfs/dbraw/zinc/87/97/78/569879778.db2.gz YZKPIEKWGNVSKM-UHFFFAOYSA-N 1 1 486.638 2.676 40 70 JFIBMO COC(=O)C[C@@H](c1ccsc1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217997156 569882381 /nfs/dbraw/zinc/88/23/81/569882381.db2.gz QWDBKCCOHAZDKH-WDYCEAGBSA-N 1 1 482.558 2.883 40 70 JFIBMO COC(=O)C[C@@H](c1ccsc1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000217997156 569882382 /nfs/dbraw/zinc/88/23/82/569882382.db2.gz QWDBKCCOHAZDKH-WDYCEAGBSA-N 1 1 482.558 2.883 40 70 JFIBMO CC1(C)NC(=N)NC(=[NH2+])N1c1ccc(OCCOc2ccc(S(=O)(=O)F)cc2)c(Cl)c1 ZINC000044201890 563171957 /nfs/dbraw/zinc/17/19/57/563171957.db2.gz MHFIVUKREFWNBG-UHFFFAOYSA-N 1 1 469.926 2.642 40 70 JFIBMO CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C)CC2)Cc2ccccc2)cc1Cl ZINC000216781726 569879263 /nfs/dbraw/zinc/87/92/63/569879263.db2.gz HGXPVSURDRMGKL-UHFFFAOYSA-N 1 1 466.003 2.704 40 70 JFIBMO COc1ccc2cnn(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@H+]6CCCC[C@@H]56)[C@H]43)c(=O)c2c1OC ZINC000217955252 569882187 /nfs/dbraw/zinc/88/21/87/569882187.db2.gz WXVGQKSLOIXHMC-PDFGSZSQSA-N 1 1 478.593 2.835 40 70 JFIBMO COC(=O)C[C@H](c1cccs1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218057647 569882496 /nfs/dbraw/zinc/88/24/96/569882496.db2.gz PMMHCGNEYSCAGT-LZLYRXPVSA-N 1 1 482.558 2.883 40 70 JFIBMO COC(=O)C[C@H](c1cccs1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218057647 569882497 /nfs/dbraw/zinc/88/24/97/569882497.db2.gz PMMHCGNEYSCAGT-LZLYRXPVSA-N 1 1 482.558 2.883 40 70 JFIBMO COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218098929 569882712 /nfs/dbraw/zinc/88/27/12/569882712.db2.gz QGIGXXZUOOJHCA-CDXJDZJCSA-N 1 1 492.528 2.527 40 70 JFIBMO COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c1O ZINC000218098929 569882713 /nfs/dbraw/zinc/88/27/13/569882713.db2.gz QGIGXXZUOOJHCA-CDXJDZJCSA-N 1 1 492.528 2.527 40 70 JFIBMO