smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)S(=O)(=O)C[C@@H]([N-]S(=O)(=O)c1cc(Cl)c(F)cc1[N+](=O)[O-])C(F)(F)F ZINC001475287391 1069428714 /nfs/dbraw/zinc/42/87/14/1069428714.db2.gz VUXRXJNNOKFAKF-SNVBAGLBSA-N -1 0 457.811 1.488 20 5 JDBDRM O=[N+]([O-])c1cc(S(=O)(=O)N2CCn3c(Cc4cccc(F)c4F)nnc3C2)ccc1[O-] ZINC001475620312 1069507720 /nfs/dbraw/zinc/50/77/20/1069507720.db2.gz GKFYWACDJRESCJ-UHFFFAOYSA-N -1 0 451.411 1.965 20 5 JDBDRM C[C@@H]1CCN(C(=O)NCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1[N-]C(=O)C(F)(F)F ZINC001478405331 1069987985 /nfs/dbraw/zinc/98/79/85/1069987985.db2.gz PSVQPDDBUZHDCX-RISCZKNCSA-N -1 0 466.438 1.467 20 5 JDBDRM O=C(c1cc2cc([N+](=O)[O-])ccc2o1)N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1 ZINC001467267407 1067990498 /nfs/dbraw/zinc/99/04/98/1067990498.db2.gz LROATKQOQRJJSY-UHFFFAOYSA-N -1 0 450.395 1.932 20 5 JDBDRM CO[C@@H]1CN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)C[C@H]1O ZINC001468070681 1068159014 /nfs/dbraw/zinc/15/90/14/1068159014.db2.gz NKCBGSBALAQFQC-IAGOWNOFSA-N -1 0 455.876 1.881 20 5 JDBDRM C[C@@H](NC(=O)N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1)c1cccc([N+](=O)[O-])c1 ZINC001468089250 1068162797 /nfs/dbraw/zinc/16/27/97/1068162797.db2.gz ORPGTTQIUSAEJL-LLVKDONJSA-N -1 0 453.443 1.816 20 5 JDBDRM Cc1cc(=O)c(C(=O)N2CC[C@](C)([N-]C(=O)C(F)(F)F)C2)nn1-c1ccccc1[N+](=O)[O-] ZINC001471332008 1068855400 /nfs/dbraw/zinc/85/54/00/1068855400.db2.gz OPPJDLMOKXDFIX-SFHVURJKSA-N -1 0 453.377 1.732 20 5 JDBDRM CN(C)S(=O)(=O)C[C@@H]([N-]S(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F)C(F)(F)F ZINC001475287414 1069428658 /nfs/dbraw/zinc/42/86/58/1069428658.db2.gz WRJLXINCICQIPE-SNVBAGLBSA-N -1 0 457.811 1.488 20 5 JDBDRM CNS(=O)(=O)c1ccc(CC[N-]S(=O)(=O)c2cc([N+](=O)[O-])cc(Cl)c2F)cc1 ZINC001475585872 1069498948 /nfs/dbraw/zinc/49/89/48/1069498948.db2.gz MURBPDGKDZDGLD-UHFFFAOYSA-N -1 0 451.885 1.816 20 5 JDBDRM Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]C[C@@]2(C(F)(F)F)CCCN2C(=O)OC(C)(C)C)n1 ZINC001475699147 1069529110 /nfs/dbraw/zinc/52/91/10/1069529110.db2.gz ACWVUGFSYSKRHA-CQSZACIVSA-N -1 0 457.431 1.939 20 5 JDBDRM CN(CC(=O)N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1)c1ccccc1[N+](=O)[O-] ZINC001467267553 1067990819 /nfs/dbraw/zinc/99/08/19/1067990819.db2.gz OTKIUJFENAWTOS-UHFFFAOYSA-N -1 0 453.443 1.008 20 5 JDBDRM Cc1cc(Cl)c(S(=O)(=O)[N-][C@H](CS(=O)(=O)N(C)C)C(F)(F)F)cc1[N+](=O)[O-] ZINC001475287068 1069428086 /nfs/dbraw/zinc/42/80/86/1069428086.db2.gz LXLQXPDHKQUSMW-LLVKDONJSA-N -1 0 453.848 1.657 20 5 JDBDRM CN(C)S(=O)(=O)C[C@H]([N-]S(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F)C(F)(F)F ZINC001475287413 1069428610 /nfs/dbraw/zinc/42/86/10/1069428610.db2.gz WRJLXINCICQIPE-JTQLQIEISA-N -1 0 457.811 1.488 20 5 JDBDRM CC(=O)N1CCN(C(=O)CC[N-]S(=O)(=O)c2c(Cl)cc(Cl)cc2[N+](=O)[O-])CC1 ZINC001474941736 1069312695 /nfs/dbraw/zinc/31/26/95/1069312695.db2.gz DPRLVNKUKSWKBR-UHFFFAOYSA-N -1 0 453.304 1.261 20 5 JDBDRM C[C@H](NC(=O)N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1)c1cccc([N+](=O)[O-])c1 ZINC001468089252 1068163290 /nfs/dbraw/zinc/16/32/90/1068163290.db2.gz ORPGTTQIUSAEJL-NSHDSACASA-N -1 0 453.443 1.816 20 5 JDBDRM Cc1cc(=O)c(C(=O)N2CC[C@@](C)([N-]C(=O)C(F)(F)F)C2)nn1-c1ccccc1[N+](=O)[O-] ZINC001471332007 1068855227 /nfs/dbraw/zinc/85/52/27/1068855227.db2.gz OPPJDLMOKXDFIX-GOSISDBHSA-N -1 0 453.377 1.732 20 5 JDBDRM C[C@H](NC(=O)N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1)c1ccc([N+](=O)[O-])cc1 ZINC001471328986 1068855328 /nfs/dbraw/zinc/85/53/28/1068855328.db2.gz TWBWSTNPZPWCLU-NSHDSACASA-N -1 0 453.443 1.816 20 5 JDBDRM CN(C)S(=O)(=O)C[C@H]([N-]S(=O)(=O)c1cc(Cl)c(F)cc1[N+](=O)[O-])C(F)(F)F ZINC001475287390 1069428833 /nfs/dbraw/zinc/42/88/33/1069428833.db2.gz VUXRXJNNOKFAKF-JTQLQIEISA-N -1 0 457.811 1.488 20 5 JDBDRM Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]Cc2c(Br)cncc2Br)n1 ZINC001475316768 1069439227 /nfs/dbraw/zinc/43/92/27/1069439227.db2.gz VUNCNXSIVXQKDE-UHFFFAOYSA-N -1 0 455.088 1.727 20 5 JDBDRM Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]C[C@]2(C(F)(F)F)CCCN2C(=O)OC(C)(C)C)n1 ZINC001475699146 1069529234 /nfs/dbraw/zinc/52/92/34/1069529234.db2.gz ACWVUGFSYSKRHA-AWEZNQCLSA-N -1 0 457.431 1.939 20 5 JDBDRM O=C(NCCc1ccc([N+](=O)[O-])cc1)N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1 ZINC001477565986 1069833949 /nfs/dbraw/zinc/83/39/49/1069833949.db2.gz PFNASVQGWPHQFP-UHFFFAOYSA-N -1 0 453.443 1.298 20 5 JDBDRM Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1 ZINC001473400383 1069139353 /nfs/dbraw/zinc/13/93/53/1069139353.db2.gz BZTYNIJJPQXOFF-UHFFFAOYSA-N -1 0 453.443 1.292 20 5 JDBDRM CCS(=O)(=O)c1ccc(N2CCC([N-]S(=O)(=O)c3ncccc3[N+](=O)[O-])CC2)cc1 ZINC001474883725 1069295629 /nfs/dbraw/zinc/29/56/29/1069295629.db2.gz DKNVCKTWGMDPRA-UHFFFAOYSA-N -1 0 454.530 1.731 20 5 JDBDRM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC([C@@H]2OCC[C@H]2[N-]C(=O)C(F)(F)F)CC1 ZINC001475294985 1069432581 /nfs/dbraw/zinc/43/25/81/1069432581.db2.gz RBEWVCGVSWRNPD-CJNGLKHVSA-N -1 0 481.449 1.840 20 5 JDBDRM CCOC(=O)c1cc(S(=O)(=O)N2CC(C[N-]C(=O)C(F)(F)F)C2)cc([N+](=O)[O-])c1C ZINC001475613197 1069505262 /nfs/dbraw/zinc/50/52/62/1069505262.db2.gz YSPCABFOBAIUJF-UHFFFAOYSA-N -1 0 453.395 1.379 20 5 JDBDRM O=C([N-]CC1CN(C(=O)c2cc([N+](=O)[O-])ccc2I)C1)C(F)(F)F ZINC001471427993 1068864995 /nfs/dbraw/zinc/86/49/95/1068864995.db2.gz SABBZPVIGAZGBW-UHFFFAOYSA-N -1 0 457.146 1.950 20 5 JDBDRM COC(=O)c1ccc(S(=O)(=O)N2CCC(C[N-]C(=O)C(F)(F)F)CC2)cc1[N+](=O)[O-] ZINC001475252925 1069412224 /nfs/dbraw/zinc/41/22/24/1069412224.db2.gz DPFBAMRQNYVYQF-UHFFFAOYSA-N -1 0 453.395 1.461 20 5 JDBDRM Cc1cc(Cl)c(S(=O)(=O)[N-][C@@H](CS(=O)(=O)N(C)C)C(F)(F)F)cc1[N+](=O)[O-] ZINC001475287069 1069427934 /nfs/dbraw/zinc/42/79/34/1069427934.db2.gz LXLQXPDHKQUSMW-NSHDSACASA-N -1 0 453.848 1.657 20 5 JDBDRM Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]C(C)(C)CC(=O)N2CCN(c3ccccc3)CC2)n1 ZINC001475290794 1069430526 /nfs/dbraw/zinc/43/05/26/1069430526.db2.gz UJIICOCQGSWLOC-UHFFFAOYSA-N -1 0 450.521 1.124 20 5 JDBDRM COc1cc(C(=O)N2CC(Oc3ccc([N+](=O)[O-])cc3)C2)cc([N-]S(C)(=O)=O)c1OC ZINC001466902317 1067944391 /nfs/dbraw/zinc/94/43/91/1067944391.db2.gz FEHOYOBGBNIRCW-UHFFFAOYSA-N -1 0 451.457 1.887 20 5 JDBDRM O=[N+]([O-])c1cc(Cl)c(F)c(S(=O)(=O)[N-]CCS(=O)(=O)NCc2ccccc2)c1 ZINC001474841242 1069281529 /nfs/dbraw/zinc/28/15/29/1069281529.db2.gz NNAQUGRWPGAFNF-UHFFFAOYSA-N -1 0 451.885 1.785 20 5 JDBDRM O=[N+]([O-])c1cc(S(=O)(=O)N2CCn3ncc(I)c3C2)ccc1[O-] ZINC001475717363 1069533609 /nfs/dbraw/zinc/53/36/09/1069533609.db2.gz PBFZLHOXCYOXJI-UHFFFAOYSA-N -1 0 450.214 1.306 20 5 JDBDRM Cc1ccc(CNC(=O)N2CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC2)cc1[N+](=O)[O-] ZINC001479121790 1070089596 /nfs/dbraw/zinc/08/95/96/1070089596.db2.gz HFXVBCBCSCDDKI-UHFFFAOYSA-N -1 0 453.443 1.564 20 5 JDBDRM O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1CCN(c2ncc(I)cn2)CC1 ZINC001470935685 1068824368 /nfs/dbraw/zinc/82/43/68/1068824368.db2.gz QVCQAFWQVUVWMJ-UHFFFAOYSA-N -1 0 455.212 1.657 20 5 JDBDRM COC(=O)c1cc([N+](=O)[O-])c(C)cc1N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1 ZINC001472763509 1069046211 /nfs/dbraw/zinc/04/62/11/1069046211.db2.gz QNWAZFNNYQQISP-UHFFFAOYSA-N -1 0 454.427 1.645 20 5 JDBDRM