smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1[n-]c(Br)c2c(=NCC[N-]S(=O)(=O)c3cc4ccccc4o3)ncnc1-2 ZINC001474942290 1069313285 /nfs/dbraw/zinc/31/32/85/1069313285.db2.gz BKALFQJFHJTEAK-UHFFFAOYSA-N -2 1 451.306 1.636 20 0 JDADML Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC(=O)[N-]S(C)(=O)=O)cc2)ccc1F ZINC001466837645 1067929979 /nfs/dbraw/zinc/92/99/79/1067929979.db2.gz LHOFLBYRCVMPTH-UHFFFAOYSA-N -2 1 457.505 1.131 20 0 JDADML Cc1cc(C(=O)N2C[C@@H](C)O[C@]3(CCN(C(=O)OC(C)(C)C)C3)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC001471680193 1068891958 /nfs/dbraw/zinc/89/19/58/1068891958.db2.gz ZLXGCGRYRBOLJB-DMZKTXOQSA-N -2 1 459.503 1.985 20 0 JDADML CCCN(C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])[C@H]1CC(=O)N(C)C1=O ZINC001467418048 1068015749 /nfs/dbraw/zinc/01/57/49/1068015749.db2.gz LMEVQCBBKCVBIT-AWEZNQCLSA-N -2 1 451.526 1.864 20 0 JDADML CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])C1 ZINC001471729676 1068896171 /nfs/dbraw/zinc/89/61/71/1068896171.db2.gz OJXFFQAPCWWBKB-GFCCVEGCSA-N -2 1 459.571 1.266 20 0 JDADML CC(C)[C@@]1(CO)CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc4nnn([O-])c4c3)c2)C1 ZINC001472573595 1069033515 /nfs/dbraw/zinc/03/35/15/1069033515.db2.gz GAVNWCGELNKGHE-NRFANRHFSA-N -2 1 459.528 1.950 20 0 JDADML O=C(NCCO[C@@H]1CC1(F)F)c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1 ZINC001472596325 1069037266 /nfs/dbraw/zinc/03/72/66/1069037266.db2.gz YFYGROOGVUEBPH-MRXNPFEDSA-N -2 1 453.427 1.623 20 0 JDADML O=c1nc2[nH]cc(S(=O)(=O)N3CCN(Cc4ccc([O-])c(Cl)c4)CC3)cc-2c(=O)[n-]1 ZINC001475600539 1069502364 /nfs/dbraw/zinc/50/23/64/1069502364.db2.gz KCUVDWXIAMZWNM-UHFFFAOYSA-N -2 1 451.892 1.302 20 0 JDADML O=C([N-]C[C@H]1CCCN(C(=O)c2cnc(I)c([O-])c2)C1)C(F)(F)F ZINC001468586780 1068319495 /nfs/dbraw/zinc/31/94/95/1068319495.db2.gz IYCHCFDDYDNIJL-MRVPVSSYSA-N -2 1 457.190 1.923 20 0 JDADML Cc1cc(C(=O)N2C[C@@H](C)O[C@@]3(CCN(C(=O)OC(C)(C)C)C3)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC001471680194 1068891930 /nfs/dbraw/zinc/89/19/30/1068891930.db2.gz ZLXGCGRYRBOLJB-MCMMXHMISA-N -2 1 459.503 1.985 20 0 JDADML CC(C)[C@]1(CO)CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc4nnn([O-])c4c3)c2)C1 ZINC001472573596 1069033653 /nfs/dbraw/zinc/03/36/53/1069033653.db2.gz GAVNWCGELNKGHE-OAQYLSRUSA-N -2 1 459.528 1.950 20 0 JDADML COC(=O)[C@@H](O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])CC1 ZINC001466254694 1067872311 /nfs/dbraw/zinc/87/23/11/1067872311.db2.gz KHEKUILDIXBNHA-KRWDZBQOSA-N -2 1 454.526 1.641 20 0 JDADML CNS(=O)(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])CC1 ZINC001468500371 1068298527 /nfs/dbraw/zinc/29/85/27/1068298527.db2.gz LNJJBARSZOBNOZ-UHFFFAOYSA-N -2 1 459.571 1.408 20 0 JDADML O=C([N-][C@@H]1CC[C@@H](C(F)(F)F)N(C(=O)c2ccc(-n3[n-]c(=O)[nH]c3=O)cc2)C1)C(F)(F)F ZINC001469446812 1068520824 /nfs/dbraw/zinc/52/08/24/1068520824.db2.gz SQQDIKBZPZYKOS-KOLCDFICSA-N -2 1 467.326 1.480 20 0 JDADML Cc1cc(C(=O)N2C[C@H](C)O[C@@]3(CCN(C(=O)OC(C)(C)C)C3)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC001471680195 1068892029 /nfs/dbraw/zinc/89/20/29/1068892029.db2.gz ZLXGCGRYRBOLJB-WHEQGISXSA-N -2 1 459.503 1.985 20 0 JDADML CS(=O)(=O)NC[C@@H]1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])C1 ZINC001471729677 1068896234 /nfs/dbraw/zinc/89/62/34/1068896234.db2.gz OJXFFQAPCWWBKB-LBPRGKRZSA-N -2 1 459.571 1.266 20 0 JDADML Cc1cccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3cc(C)c4c(=O)[n-]c(=O)nc-4[n-]3)CC2)c1 ZINC001465096719 1067744212 /nfs/dbraw/zinc/74/42/12/1067744212.db2.gz PDVPPKRAEHHFNS-HNNXBMFYSA-N -2 1 451.483 1.805 20 0 JDADML O=S(=O)([O-])c1cc(O)c2c(c1)cc(S(=O)(=O)[O-])cc2NS(=O)(=O)c1ccccc1 ZINC000001848670 194149960 /nfs/dbraw/zinc/14/99/60/194149960.db2.gz RXLQXRJNFSMYDL-UHFFFAOYSA-N -2 1 459.479 1.840 20 0 JDADML COC(=O)[C@H](O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])CC1 ZINC001466254695 1067872263 /nfs/dbraw/zinc/87/22/63/1067872263.db2.gz KHEKUILDIXBNHA-QGZVFWFLSA-N -2 1 454.526 1.641 20 0 JDADML CCCN(C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])[C@@H]1CC(=O)N(C)C1=O ZINC001467418049 1068015498 /nfs/dbraw/zinc/01/54/98/1068015498.db2.gz LMEVQCBBKCVBIT-CQSZACIVSA-N -2 1 451.526 1.864 20 0 JDADML Cc1cc(C(=O)N2C[C@H](C)O[C@]3(CCN(C(=O)OC(C)(C)C)C3)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC001471680196 1068892068 /nfs/dbraw/zinc/89/20/68/1068892068.db2.gz ZLXGCGRYRBOLJB-XMHCIUCPSA-N -2 1 459.503 1.985 20 0 JDADML Cc1cccc(O[C@H](C)C(=O)N2CCN(C(=O)c3cc(C)c4c(=O)[n-]c(=O)nc-4[n-]3)CC2)c1 ZINC001465096720 1067744509 /nfs/dbraw/zinc/74/45/09/1067744509.db2.gz PDVPPKRAEHHFNS-OAHLLOKOSA-N -2 1 451.483 1.805 20 0 JDADML O=C([N-]C[C@@H]1CCCN(C(=O)c2cnc(I)c([O-])c2)C1)C(F)(F)F ZINC001468586781 1068319169 /nfs/dbraw/zinc/31/91/69/1068319169.db2.gz IYCHCFDDYDNIJL-QMMMGPOBSA-N -2 1 457.190 1.923 20 0 JDADML O=C(NCCO[C@H]1CC1(F)F)c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1 ZINC001472596324 1069036232 /nfs/dbraw/zinc/03/62/32/1069036232.db2.gz YFYGROOGVUEBPH-INIZCTEOSA-N -2 1 453.427 1.623 20 0 JDADML COc1ccc([N-]S(=O)(=O)c2ccc(/C=C/C(=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000009442810 562956226 /nfs/dbraw/zinc/95/62/26/562956226.db2.gz JJTVSIHUUBUTSD-RUDMXATFSA-N -2 1 482.536 1.615 20 0 JDADML