smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)Nc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)nc(C(F)(F)F)n1 ZINC001306340116 1068776365 /nfs/dbraw/zinc/77/63/65/1068776365.db2.gz VUSABANRNBOETJ-UHFFFAOYSA-N 0 2 454.274 3.825 20 30 JHEDLN COCCOc1ccc(C#N)cc1NC(=O)Nc1cc(F)cc(CNC(=O)C(F)(F)F)c1 ZINC001311080091 1069266585 /nfs/dbraw/zinc/26/65/85/1069266585.db2.gz JHUMPXNJRRLZHY-UHFFFAOYSA-N 0 2 454.380 3.545 20 30 JHEDLN O=C(Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1cnn(CCC(F)(F)F)c1 ZINC001306338422 1068775198 /nfs/dbraw/zinc/77/51/98/1068775198.db2.gz CCEKYVXMMBMFHR-UHFFFAOYSA-N 0 2 456.290 3.857 20 30 JHEDLN C=CCn1c(=O)c2ccc(C(=O)N=c3sccn3Cc3ccccc3F)cc2[nH]c1=S ZINC001306264166 1068677013 /nfs/dbraw/zinc/67/70/13/1068677013.db2.gz VVDSXBKWMTVMFB-UHFFFAOYSA-N 0 2 452.536 3.663 20 30 JHEDLN N#Cc1cc(F)ccc1NC(=O)N1CC[C@@H](c2cccc(F)c2)[C@@H](NC(=O)C(F)(F)F)C1 ZINC001310384367 1071356413 /nfs/dbraw/zinc/35/64/13/1071356413.db2.gz FKECNLSNZLADHO-WMZOPIPTSA-N 0 2 452.383 3.905 20 30 JHEDLN C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(OC(C)C)cc3C(=O)OC)cc2[nH]c1=S ZINC001305973383 1068309013 /nfs/dbraw/zinc/30/90/13/1068309013.db2.gz SEXDISNEWQMJJS-UHFFFAOYSA-N 0 2 453.520 3.697 20 30 JHEDLN C=CCOc1ccc(C(=O)c2ccccc2)c(OS(=O)(=O)c2c[nH]nc2C(F)(F)F)c1 ZINC001309008014 1070479602 /nfs/dbraw/zinc/47/96/02/1070479602.db2.gz ZCLDVBQZBKXFCV-UHFFFAOYSA-N 0 2 452.410 3.992 20 30 JHEDLN Cc1c(Br)c(C)n(NC(=O)c2cnc(-c3ccccc3Cl)nc2)c(=O)c1C#N ZINC001306834367 1069650396 /nfs/dbraw/zinc/65/03/96/1069650396.db2.gz QJHSLOOYVWBVGR-UHFFFAOYSA-N 0 2 458.703 3.594 20 30 JHEDLN C=CCn1c(=O)c2ccc(C(=O)NCc3sc(C)cc3Br)cc2[nH]c1=S ZINC001306878680 1069671209 /nfs/dbraw/zinc/67/12/09/1069671209.db2.gz VFRFLZXNQNJXIY-UHFFFAOYSA-N 0 2 450.383 3.934 20 30 JHEDLN C=CCn1c(=O)c2ccc(C(=O)NCc3nccn3CCCc3ccccc3)cc2[nH]c1=S ZINC001306695835 1069432539 /nfs/dbraw/zinc/43/25/39/1069432539.db2.gz JMEMUVGKSCCFOZ-UHFFFAOYSA-N 0 2 459.575 3.631 20 30 JHEDLN Cn1cc(CNc2cccc(S(=O)(=O)Nc3nccs3)c2)c(-c2ccc(C#N)cc2)n1 ZINC001308399714 1070369465 /nfs/dbraw/zinc/36/94/65/1070369465.db2.gz NNUGBQRWHHNPDC-UHFFFAOYSA-N 0 2 450.549 3.828 20 30 JHEDLN N#Cc1cccnc1N1CCN(Cc2cc(Br)c(O)c(Br)c2)CC1 ZINC001308644656 1070409221 /nfs/dbraw/zinc/40/92/21/1070409221.db2.gz AKAAEXRRPITAIT-UHFFFAOYSA-N 0 2 452.150 3.506 20 30 JHEDLN C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCCN(c4ccc(F)cc4C)C3)cc2[nH]c1=S ZINC001306585591 1069251308 /nfs/dbraw/zinc/25/13/08/1069251308.db2.gz MTAHBLJDQWUXDB-GOSISDBHSA-N 0 2 452.555 3.718 20 30 JHEDLN C=CCn1c(=O)c2ccc(C(=O)Nc3cc(-c4cc(F)cc(F)c4)nn3C)cc2[nH]c1=S ZINC001306836679 1069651785 /nfs/dbraw/zinc/65/17/85/1069651785.db2.gz VBBHLVPDRQMJNW-UHFFFAOYSA-N 0 2 453.474 3.802 20 30 JHEDLN O=C(Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1cccnc1OCC(F)F ZINC001306338362 1068775222 /nfs/dbraw/zinc/77/52/22/1068775222.db2.gz BHQOXOAAFZDQGW-UHFFFAOYSA-N 0 2 451.295 3.747 20 30 JHEDLN O=C(N[C@H](c1ccccc1C(F)(F)F)C(F)(F)F)N1CC(CNC(=O)C(F)(F)F)C1 ZINC001310588237 1069034038 /nfs/dbraw/zinc/03/40/38/1069034038.db2.gz MWDHVBIAEDVNSL-LLVKDONJSA-N 0 2 451.289 3.629 20 30 JHEDLN C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(OCC4CCOCC4)cc3)cc2[nH]c1=S ZINC001306608300 1069283882 /nfs/dbraw/zinc/28/38/82/1069283882.db2.gz KLGNIRXGBBTKFC-UHFFFAOYSA-N 0 2 451.548 3.929 20 30 JHEDLN O=S(=O)([N-][C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1C(F)(F)F)c1c(F)c(F)cc(F)c1F ZINC001309849058 1070995275 /nfs/dbraw/zinc/99/52/75/1070995275.db2.gz GMKOXDKNULOWFF-BXUZGUMPSA-N 0 2 456.383 3.584 20 30 JHEDLN O=S(=O)([N-][C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C(F)(F)F)c1c(F)c(F)cc(F)c1F ZINC001309849058 1070995281 /nfs/dbraw/zinc/99/52/81/1070995281.db2.gz GMKOXDKNULOWFF-BXUZGUMPSA-N 0 2 456.383 3.584 20 30 JHEDLN O=C(N[C@@H](c1ccccc1C(F)(F)F)C(F)(F)F)N1CC(CNC(=O)C(F)(F)F)C1 ZINC001310588239 1069033917 /nfs/dbraw/zinc/03/39/17/1069033917.db2.gz MWDHVBIAEDVNSL-NSHDSACASA-N 0 2 451.289 3.629 20 30 JHEDLN C=C[C@@H]1OCCC[C@H]1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1 ZINC001306845279 1069657054 /nfs/dbraw/zinc/65/70/54/1069657054.db2.gz FFGBWBSERJYWAO-AEFFLSMTSA-N 0 2 450.944 3.613 20 30 JHEDLN Cc1nsc(NC(=O)N2CC[C@@H](c3cccc(F)c3)[C@@H](NC(=O)C(F)(F)F)C2)c1C#N ZINC001310696871 1069117543 /nfs/dbraw/zinc/11/75/43/1069117543.db2.gz VTWRYCOBGUHOGS-ZFWWWQNUSA-N 0 2 455.437 3.531 20 30 JHEDLN N#Cc1cc(F)cc(NC(=O)N2CC[C@@H](c3cccc(F)c3)[C@@H](NC(=O)C(F)(F)F)C2)c1 ZINC001311104426 1069273910 /nfs/dbraw/zinc/27/39/10/1069273910.db2.gz ULZHFZLCIUWZQH-ROUUACIJSA-N 0 2 452.383 3.905 20 30 JHEDLN CCN(Cc1nc(=O)c2sccc2[nH]1)c1nnc(-c2cccc(C#N)c2)n1CC(C)(C)OC ZINC001313756242 1071098685 /nfs/dbraw/zinc/09/86/85/1071098685.db2.gz AXSRCNBDWKPWGW-UHFFFAOYSA-N 0 2 463.567 3.979 20 30 JHEDLN O=C(C[C@H]1C(=O)Nc2c1cccc2F)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 ZINC001306339115 1068775744 /nfs/dbraw/zinc/77/57/44/1068775744.db2.gz MPVDKFZWYPZICZ-SSDOTTSWSA-N 0 2 457.327 3.659 20 30 JHEDLN O=C(C[C@@H]1C(=O)Nc2c1cccc2F)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 ZINC001306339116 1068775830 /nfs/dbraw/zinc/77/58/30/1068775830.db2.gz MPVDKFZWYPZICZ-ZETCQYMHSA-N 0 2 457.327 3.659 20 30 JHEDLN C=CCn1c(=O)c2ccc(C(=O)N[C@H]3CCCN(c4ccc(F)cc4C)C3)cc2[nH]c1=S ZINC001306585592 1069251473 /nfs/dbraw/zinc/25/14/73/1069251473.db2.gz MTAHBLJDQWUXDB-SFHVURJKSA-N 0 2 452.555 3.718 20 30 JHEDLN N#Cc1cc(C(=O)Nc2nc(-c3ccc(Br)cc3F)n[nH]2)cnc1C(F)(F)F ZINC001306522218 1069146447 /nfs/dbraw/zinc/14/64/47/1069146447.db2.gz LGOLCOIUHWAHNL-UHFFFAOYSA-N 0 2 455.169 3.911 20 30 JHEDLN O=C(Nc1cnc(C(F)(F)F)nc1)N1CC[C@@H](c2cccc(F)c2)[C@@H](NC(=O)C(F)(F)F)C1 ZINC001310913715 1069220446 /nfs/dbraw/zinc/22/04/46/1069220446.db2.gz UZZQZXKXWYUIQI-KBPBESRZSA-N 0 2 479.356 3.703 20 30 JHEDLN C=CCn1c(=O)c2ccc(C(=O)N(C)CCc3ccc(Br)cc3)cc2[nH]c1=S ZINC001306542199 1069191719 /nfs/dbraw/zinc/19/17/19/1069191719.db2.gz MHSYWTXYTUDGBR-UHFFFAOYSA-N 0 2 458.381 3.948 20 30 JHEDLN COc1ccccc1NS(=O)(=O)c1cc(C(=O)NOc2cccc(C#N)c2)ccc1Cl ZINC001306884506 1069673086 /nfs/dbraw/zinc/67/30/86/1069673086.db2.gz BVWYMLPYIMDHRD-UHFFFAOYSA-N 0 2 457.895 3.745 20 30 JHEDLN N#Cc1cc(NC(=O)N2CC[C@H](c3ccccc3)[C@H](NC(=O)C(F)(F)F)C2)c(F)cc1F ZINC001311137726 1069281838 /nfs/dbraw/zinc/28/18/38/1069281838.db2.gz RZRXOYJNSNKDJI-RDTXWAMCSA-N 0 2 452.383 3.905 20 30 JHEDLN Cc1cc(N2CC[C@@H](c3ccc(F)cc3)[C@@H](NC(=O)C(F)(F)F)C2)c(C#N)cc1[N+](=O)[O-] ZINC001307163013 1069902392 /nfs/dbraw/zinc/90/23/92/1069902392.db2.gz QDYOLFVEPKOLRP-IRXDYDNUSA-N 0 2 450.392 3.955 20 30 JHEDLN O=C(Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1cc(OCC(F)F)ccn1 ZINC001306339432 1068776274 /nfs/dbraw/zinc/77/62/74/1068776274.db2.gz NCTMFXHDWJQCFM-UHFFFAOYSA-N 0 2 451.295 3.747 20 30 JHEDLN C=CCn1c(=O)c2ccc(C(=O)Nc3cnn(-c4ccc(F)cc4F)c3C)cc2[nH]c1=S ZINC001306866319 1069666200 /nfs/dbraw/zinc/66/62/00/1069666200.db2.gz CSVOWXXOKZKSIF-UHFFFAOYSA-N 0 2 453.474 3.896 20 30 JHEDLN CC(C)(Cc1ccc(C#N)cc1)NC(=O)Nc1cccc(S(=O)(=O)Nc2nccs2)c1 ZINC001310380833 1071355641 /nfs/dbraw/zinc/35/56/41/1071355641.db2.gz YSHOCDWNCLCINL-UHFFFAOYSA-N 0 2 455.565 3.958 20 30 JHEDLN COc1ccc([C@@H]2CCN(Cc3cccc(F)c3C#N)C[C@@H]2NC(=O)C(F)(F)F)cc1F ZINC001308853632 1070449265 /nfs/dbraw/zinc/44/92/65/1070449265.db2.gz FFPIEJLKRZDHMT-KXBFYZLASA-N 0 2 453.411 3.882 20 30 JHEDLN