smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NNC(=O)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1)c1csc(N2CCOCC2)n1 ZINC000047477539 1068384355 /nfs/dbraw/zinc/38/43/55/1068384355.db2.gz OVDUXIZVBRSPKH-UHFFFAOYSA-N -1 2 417.407 -0.608 20 0 HBADLM NC(=O)Cn1cc(NS(=O)(=O)c2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)cn1 ZINC000055597275 1071739070 /nfs/dbraw/zinc/73/90/70/1071739070.db2.gz NUJPLKRUWUUGFC-SNVBAGLBSA-N -1 2 407.408 -0.393 20 0 HBADLM NC(=O)Cn1cc(NS(=O)(=O)c2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)cn1 ZINC000055597276 1071739102 /nfs/dbraw/zinc/73/91/02/1071739102.db2.gz NUJPLKRUWUUGFC-JTQLQIEISA-N -1 2 407.408 -0.393 20 0 HBADLM COCCNC(=O)Cn1cc(NC(=O)c2cc(C)c3c(=O)[nH]c(=O)nc-3[n-]2)cn1 ZINC000469697453 1072135927 /nfs/dbraw/zinc/13/59/27/1072135927.db2.gz IJSBGLMXIJEFIC-UHFFFAOYSA-N -1 2 401.383 -0.044 20 0 HBADLM COC(=O)Cn1ncc(NS(=O)(=O)c2ccc(C(=O)NCC(=O)[O-])cc2)c1C ZINC000475834863 1069188216 /nfs/dbraw/zinc/18/82/16/1069188216.db2.gz QSTFBOOBCCSBDS-UHFFFAOYSA-N -1 2 410.408 -0.020 20 0 HBADLM COC(=O)Cn1cc(S(=O)(=O)Nc2cc(C(=O)[O-])cc(S(C)(=O)=O)c2)cn1 ZINC000476415046 1069403789 /nfs/dbraw/zinc/40/37/89/1069403789.db2.gz AQLCUHSYDXLJCA-UHFFFAOYSA-N -1 2 417.421 -0.041 20 0 HBADLM O=C([O-])CNC(=O)c1ccc(S(=O)(=O)Nc2cnn(CC(=O)NC3CC3)c2)cc1 ZINC000511123950 1068691568 /nfs/dbraw/zinc/69/15/68/1068691568.db2.gz VJRFZJRCWNOBET-UHFFFAOYSA-N -1 2 421.435 -0.223 20 0 HBADLM Cc1cc(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)[n-]c2nc(=O)[nH]c(=O)c1-2 ZINC000531282320 1069108467 /nfs/dbraw/zinc/10/84/67/1069108467.db2.gz NSCUHCQBIPELDG-UHFFFAOYSA-N -1 2 409.362 -0.058 20 0 HBADLM CN(C)C(=O)Cn1cc(NS(=O)(=O)c2ccc(C(=O)NCC(=O)[O-])cc2)cn1 ZINC000589437694 1070776531 /nfs/dbraw/zinc/77/65/31/1070776531.db2.gz ZAEWMVDQBHYNJP-UHFFFAOYSA-N -1 2 409.424 -0.414 20 0 HBADLM CNC(=O)Cn1cc(NS(=O)(=O)c2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)cn1 ZINC000614849461 1069224186 /nfs/dbraw/zinc/22/41/86/1069224186.db2.gz KEJXFGHMVPLXLO-LLVKDONJSA-N -1 2 421.435 -0.133 20 0 HBADLM CNC(=O)Cn1cc(NS(=O)(=O)c2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)cn1 ZINC000614849462 1069224371 /nfs/dbraw/zinc/22/43/71/1069224371.db2.gz KEJXFGHMVPLXLO-NSHDSACASA-N -1 2 421.435 -0.133 20 0 HBADLM NC(=O)CS(=O)(=O)[N-]C(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O ZINC000766920287 1070161111 /nfs/dbraw/zinc/16/11/11/1070161111.db2.gz ADQMGLCZVKSGJB-UHFFFAOYSA-N -1 2 422.444 -0.129 20 0 HBADLM COCCCn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)CC(N)=O)cc2[nH]c1=S ZINC000766925936 1070163346 /nfs/dbraw/zinc/16/33/46/1070163346.db2.gz VDSDBSFMTUXIEV-UHFFFAOYSA-N -1 2 414.465 -0.733 20 0 HBADLM O=C1NC2(CCCCC2)C(=O)N1[N-]S(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000767528393 1070182542 /nfs/dbraw/zinc/18/25/42/1070182542.db2.gz FTXSCOUJRSWJFU-UHFFFAOYSA-N -1 2 408.396 -0.116 20 0 HBADLM COC(=O)Cn1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cn1 ZINC000776302660 1071800118 /nfs/dbraw/zinc/80/01/18/1071800118.db2.gz BCUINNVRTVCVQQ-UHFFFAOYSA-N -1 2 416.437 -0.318 20 0 HBADLM COc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])n(C)n2)cc1[C@]1(C)NC(=O)NC1=O ZINC000788130172 1070399769 /nfs/dbraw/zinc/39/97/69/1070399769.db2.gz DXUFWDYGKBINAB-INIZCTEOSA-N -1 2 423.407 -0.018 20 0 HBADLM COc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])n(C)n2)cc1[C@@]1(C)NC(=O)NC1=O ZINC000788130173 1070399926 /nfs/dbraw/zinc/39/99/26/1070399926.db2.gz DXUFWDYGKBINAB-MRXNPFEDSA-N -1 2 423.407 -0.018 20 0 HBADLM O=C([O-])[C@@H](c1ccccc1)N1CC[C@H](NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)C1=O ZINC000788855420 1070424352 /nfs/dbraw/zinc/42/43/52/1070424352.db2.gz VMBBRDUFAXZSBX-DZGCQCFKSA-N -1 2 410.390 -0.386 20 0 HBADLM O=C([O-])[C@H](c1ccccc1)N1CC[C@@H](NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)C1=O ZINC000788855424 1070424508 /nfs/dbraw/zinc/42/45/08/1070424508.db2.gz VMBBRDUFAXZSBX-HIFRSBDPSA-N -1 2 410.390 -0.386 20 0 HBADLM O=C([O-])[C@@H](c1ccccc1)N1CC[C@@H](NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)C1=O ZINC000788855427 1070424423 /nfs/dbraw/zinc/42/44/23/1070424423.db2.gz VMBBRDUFAXZSBX-UKRRQHHQSA-N -1 2 410.390 -0.386 20 0 HBADLM O=C([O-])[C@H](c1ccccc1)N1CC[C@H](NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)C1=O ZINC000788855430 1070425213 /nfs/dbraw/zinc/42/52/13/1070425213.db2.gz VMBBRDUFAXZSBX-ZFWWWQNUSA-N -1 2 410.390 -0.386 20 0 HBADLM COC(=O)C1CCN(S(=O)(=O)[N-]C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)CC1 ZINC000815919816 1070929686 /nfs/dbraw/zinc/92/96/86/1070929686.db2.gz OFHHCAKJBHLURS-JTQLQIEISA-N -1 2 417.406 -0.065 20 0 HBADLM CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)CC1 ZINC000816094617 1070934603 /nfs/dbraw/zinc/93/46/03/1070934603.db2.gz ZLOKMINEDTXLAN-JTQLQIEISA-N -1 2 402.395 -0.785 20 0 HBADLM Cn1cc([C@@H]2CN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)C[C@H]2[NH2+]Cc2nc(=O)n(C)[nH]2)cn1 ZINC001086988237 1071147056 /nfs/dbraw/zinc/14/70/56/1071147056.db2.gz LVVWHBNJRZFVAE-BCHHIPDFSA-N -1 2 413.482 -0.651 20 0 HBADLM Cn1cc([C@@H]2CN(C(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)C[C@H]2[NH2+]Cc2nc(=O)n(C)[nH]2)cn1 ZINC001086998497 1071147126 /nfs/dbraw/zinc/14/71/26/1071147126.db2.gz PDTLGGCBVLPVAE-LJIZCISZSA-N -1 2 401.471 -0.506 20 0 HBADLM O=C(c1[nH]nc2c1CN(C(=O)c1cc(S(=O)(=O)[O-])ccc1O)C2)N1CCOCC1 ZINC001148917368 1071144578 /nfs/dbraw/zinc/14/45/78/1071144578.db2.gz BLROBFLYFXBRQZ-UHFFFAOYSA-N -1 2 422.419 -0.010 20 0 HBADLM CS(=O)(=O)N1CCN(c2cccc(Nc3[nH]c(=O)nc4[nH]c(=O)[nH]c43)n2)CC1 ZINC001170218271 1070512886 /nfs/dbraw/zinc/51/28/86/1070512886.db2.gz SSXPZAUPAWKLHV-UHFFFAOYSA-N -1 2 406.428 -0.064 20 0 HBADLM Nc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)Nc1cnn(CC(=O)[O-])c1 ZINC001176270025 1071218755 /nfs/dbraw/zinc/21/87/55/1071218755.db2.gz PPAMRZIYVKCJDZ-UHFFFAOYSA-N -1 2 409.833 -0.349 20 0 HBADLM O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCNC(=O)c1ccccc1S(=O)(=O)[O-] ZINC001189703644 1071628723 /nfs/dbraw/zinc/62/87/23/1071628723.db2.gz LGZFJTUZFZLXSL-LBPRGKRZSA-N -1 2 410.408 -0.412 20 0 HBADLM O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCNC(=O)c1ccccc1S(=O)(=O)[O-] ZINC001189703644 1071628720 /nfs/dbraw/zinc/62/87/20/1071628720.db2.gz LGZFJTUZFZLXSL-LBPRGKRZSA-N -1 2 410.408 -0.412 20 0 HBADLM COC(=O)[C@@H](Cc1c[nH+]cn1C)NC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1 ZINC001189941131 1071632644 /nfs/dbraw/zinc/63/26/44/1071632644.db2.gz AROAHBPREPFDAP-CYBMUJFWSA-N -1 2 411.392 -0.121 20 0 HBADLM COC(=O)[C@H](Cc1c[nH+]cn1C)NC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1 ZINC001189941132 1071632794 /nfs/dbraw/zinc/63/27/94/1071632794.db2.gz AROAHBPREPFDAP-ZDUSSCGKSA-N -1 2 411.392 -0.121 20 0 HBADLM N=C(NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O)SCCS(=O)(=O)[O-] ZINC001191044993 1071650343 /nfs/dbraw/zinc/65/03/43/1071650343.db2.gz FWXCYWQWZGBGNW-UHFFFAOYSA-N -1 2 417.874 -0.021 20 0 HBADLM