smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1c(F)cccc1Cl ZINC000508812573 340253561 /nfs/dbraw/zinc/25/35/61/340253561.db2.gz OHEKBYSDMUMFEU-NSHDSACASA-N 1 2 322.767 4.580 20 5 DJBDLO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1c(F)cccc1Cl ZINC000508812573 340253562 /nfs/dbraw/zinc/25/35/62/340253562.db2.gz OHEKBYSDMUMFEU-NSHDSACASA-N 1 2 322.767 4.580 20 5 DJBDLO Cc1ccc([C@H]2C[C@H](C)CC[N@@H+]2Cc2csc([N+](=O)[O-])c2)o1 ZINC000464835711 339156105 /nfs/dbraw/zinc/15/61/05/339156105.db2.gz RLTNFQWAWRNTGJ-BXUZGUMPSA-N 1 2 320.414 4.531 20 5 DJBDLO Cc1ccc([C@H]2C[C@H](C)CC[N@H+]2Cc2csc([N+](=O)[O-])c2)o1 ZINC000464835711 339156106 /nfs/dbraw/zinc/15/61/06/339156106.db2.gz RLTNFQWAWRNTGJ-BXUZGUMPSA-N 1 2 320.414 4.531 20 5 DJBDLO Cc1ccc([C@@H]2C[C@@H](C)CC[N@@H+]2Cc2csc([N+](=O)[O-])c2)o1 ZINC000464835712 339156300 /nfs/dbraw/zinc/15/63/00/339156300.db2.gz RLTNFQWAWRNTGJ-FZMZJTMJSA-N 1 2 320.414 4.531 20 5 DJBDLO Cc1ccc([C@@H]2C[C@@H](C)CC[N@H+]2Cc2csc([N+](=O)[O-])c2)o1 ZINC000464835712 339156301 /nfs/dbraw/zinc/15/63/01/339156301.db2.gz RLTNFQWAWRNTGJ-FZMZJTMJSA-N 1 2 320.414 4.531 20 5 DJBDLO C[C@@H](c1ccco1)[N@H+](Cc1ccc(Cl)cc1[N+](=O)[O-])C1CC1 ZINC000440901476 338399620 /nfs/dbraw/zinc/39/96/20/338399620.db2.gz MQNATKDMEYRUFT-NSHDSACASA-N 1 2 320.776 4.567 20 5 DJBDLO C[C@@H](c1ccco1)[N@@H+](Cc1ccc(Cl)cc1[N+](=O)[O-])C1CC1 ZINC000440901476 338399621 /nfs/dbraw/zinc/39/96/21/338399621.db2.gz MQNATKDMEYRUFT-NSHDSACASA-N 1 2 320.776 4.567 20 5 DJBDLO C[C@@H](c1ccccc1[N+](=O)[O-])[N@@H+]1CC[C@@H]1c1ccc(Cl)cc1 ZINC000511590589 340331701 /nfs/dbraw/zinc/33/17/01/340331701.db2.gz CTZXSKVIWZUDAR-BLLLJJGKSA-N 1 2 316.788 4.756 20 5 DJBDLO C[C@@H](c1ccccc1[N+](=O)[O-])[N@H+]1CC[C@@H]1c1ccc(Cl)cc1 ZINC000511590589 340331702 /nfs/dbraw/zinc/33/17/02/340331702.db2.gz CTZXSKVIWZUDAR-BLLLJJGKSA-N 1 2 316.788 4.756 20 5 DJBDLO C[C@@H]([NH2+][C@H](c1ccco1)c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000152768326 525671627 /nfs/dbraw/zinc/67/16/27/525671627.db2.gz LWRXGNBLQUAPOE-KUHUBIRLSA-N 1 2 322.364 4.628 20 5 DJBDLO C[C@H]([NH2+][C@@H](C)c1c(F)cccc1Cl)c1ccccc1[N+](=O)[O-] ZINC000531443637 333353840 /nfs/dbraw/zinc/35/38/40/333353840.db2.gz GGPZYFKMKOPHNV-QWRGUYRKSA-N 1 2 322.767 4.799 20 5 DJBDLO Cc1ccc([C@H]2C[C@@H](C)CC[N@@H+]2Cc2csc([N+](=O)[O-])c2)o1 ZINC000464835714 339156317 /nfs/dbraw/zinc/15/63/17/339156317.db2.gz RLTNFQWAWRNTGJ-SMDDNHRTSA-N 1 2 320.414 4.531 20 5 DJBDLO Cc1ccc([C@H]2C[C@@H](C)CC[N@H+]2Cc2csc([N+](=O)[O-])c2)o1 ZINC000464835714 339156318 /nfs/dbraw/zinc/15/63/18/339156318.db2.gz RLTNFQWAWRNTGJ-SMDDNHRTSA-N 1 2 320.414 4.531 20 5 DJBDLO C[N@H+](Cc1cccc2ccccc21)Cc1c(F)cccc1[N+](=O)[O-] ZINC000505785313 340177930 /nfs/dbraw/zinc/17/79/30/340177930.db2.gz TWXPLMIBHUUHAA-UHFFFAOYSA-N 1 2 324.355 4.519 20 5 DJBDLO C[N@@H+](Cc1cccc2ccccc21)Cc1c(F)cccc1[N+](=O)[O-] ZINC000505785313 340177931 /nfs/dbraw/zinc/17/79/31/340177931.db2.gz TWXPLMIBHUUHAA-UHFFFAOYSA-N 1 2 324.355 4.519 20 5 DJBDLO C[C@@H]([NH2+][C@@H](c1ccco1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000078991460 341251463 /nfs/dbraw/zinc/25/14/63/341251463.db2.gz ZQGPXKHZWJZZPK-AUUYWEPGSA-N 1 2 322.364 4.628 20 5 DJBDLO CC(C)c1nc([C@H](C)[NH2+][C@@H](C)c2ccccc2[N+](=O)[O-])cs1 ZINC000266778974 519867622 /nfs/dbraw/zinc/86/76/22/519867622.db2.gz MHQGHPDJFRWCDZ-RYUDHWBXSA-N 1 2 319.430 4.587 20 5 DJBDLO C[C@@H]([NH2+][C@H](C)c1c(F)cccc1Cl)c1ccccc1[N+](=O)[O-] ZINC000531443635 333353777 /nfs/dbraw/zinc/35/37/77/333353777.db2.gz GGPZYFKMKOPHNV-GHMZBOCLSA-N 1 2 322.767 4.799 20 5 DJBDLO C[C@@H](c1cccc(Cl)c1)[N@H+](C)Cc1c(F)cccc1[N+](=O)[O-] ZINC000505818914 340178774 /nfs/dbraw/zinc/17/87/74/340178774.db2.gz DINLGZPRNJIHMQ-NSHDSACASA-N 1 2 322.767 4.580 20 5 DJBDLO C[C@@H](c1cccc(Cl)c1)[N@@H+](C)Cc1c(F)cccc1[N+](=O)[O-] ZINC000505818914 340178775 /nfs/dbraw/zinc/17/87/75/340178775.db2.gz DINLGZPRNJIHMQ-NSHDSACASA-N 1 2 322.767 4.580 20 5 DJBDLO C[C@H]([NH2+][C@@H](c1ccco1)c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000078991511 341251423 /nfs/dbraw/zinc/25/14/23/341251423.db2.gz BGMQVLKBKNIYDI-IFXJQAMLSA-N 1 2 322.364 4.628 20 5 DJBDLO C[C@H]([NH2+][C@H](c1ccco1)c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000078991493 341251494 /nfs/dbraw/zinc/25/14/94/341251494.db2.gz BGMQVLKBKNIYDI-LIRRHRJNSA-N 1 2 322.364 4.628 20 5 DJBDLO C[C@@H]([NH2+][C@@H](C)c1ccccc1[N+](=O)[O-])c1c(F)cccc1Cl ZINC000531443638 333353782 /nfs/dbraw/zinc/35/37/82/333353782.db2.gz GGPZYFKMKOPHNV-WDEREUQCSA-N 1 2 322.767 4.799 20 5 DJBDLO Cc1ccc([C@@H]2C[C@H](C)CC[N@@H+]2Cc2csc([N+](=O)[O-])c2)o1 ZINC000464835713 339156099 /nfs/dbraw/zinc/15/60/99/339156099.db2.gz RLTNFQWAWRNTGJ-RISCZKNCSA-N 1 2 320.414 4.531 20 5 DJBDLO Cc1ccc([C@@H]2C[C@H](C)CC[N@H+]2Cc2csc([N+](=O)[O-])c2)o1 ZINC000464835713 339156100 /nfs/dbraw/zinc/15/61/00/339156100.db2.gz RLTNFQWAWRNTGJ-RISCZKNCSA-N 1 2 320.414 4.531 20 5 DJBDLO CC(C)c1nc([C@H](C)[NH2+][C@H](C)c2ccccc2[N+](=O)[O-])cs1 ZINC000266778969 519867510 /nfs/dbraw/zinc/86/75/10/519867510.db2.gz MHQGHPDJFRWCDZ-NEPJUHHUSA-N 1 2 319.430 4.587 20 5 DJBDLO C[C@H](c1ccco1)[N@H+](Cc1ccc(Cl)cc1[N+](=O)[O-])C1CC1 ZINC000440901475 338399695 /nfs/dbraw/zinc/39/96/95/338399695.db2.gz MQNATKDMEYRUFT-LLVKDONJSA-N 1 2 320.776 4.567 20 5 DJBDLO C[C@H](c1ccco1)[N@@H+](Cc1ccc(Cl)cc1[N+](=O)[O-])C1CC1 ZINC000440901475 338399696 /nfs/dbraw/zinc/39/96/96/338399696.db2.gz MQNATKDMEYRUFT-LLVKDONJSA-N 1 2 320.776 4.567 20 5 DJBDLO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1c(F)cccc1Cl ZINC000508812571 340253478 /nfs/dbraw/zinc/25/34/78/340253478.db2.gz OHEKBYSDMUMFEU-LLVKDONJSA-N 1 2 322.767 4.580 20 5 DJBDLO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1c(F)cccc1Cl ZINC000508812571 340253479 /nfs/dbraw/zinc/25/34/79/340253479.db2.gz OHEKBYSDMUMFEU-LLVKDONJSA-N 1 2 322.767 4.580 20 5 DJBDLO C[N@H+](Cc1ccc2ccccc2c1)Cc1c(F)cccc1[N+](=O)[O-] ZINC000505591178 340172083 /nfs/dbraw/zinc/17/20/83/340172083.db2.gz QZMJCTJGDIRPHG-UHFFFAOYSA-N 1 2 324.355 4.519 20 5 DJBDLO C[N@@H+](Cc1ccc2ccccc2c1)Cc1c(F)cccc1[N+](=O)[O-] ZINC000505591178 340172084 /nfs/dbraw/zinc/17/20/84/340172084.db2.gz QZMJCTJGDIRPHG-UHFFFAOYSA-N 1 2 324.355 4.519 20 5 DJBDLO C[C@@H](c1ccc(Cl)cc1)[N@H+](C)Cc1c(F)cccc1[N+](=O)[O-] ZINC000505615305 340173137 /nfs/dbraw/zinc/17/31/37/340173137.db2.gz SOXSLUXOTTZYIR-NSHDSACASA-N 1 2 322.767 4.580 20 5 DJBDLO C[C@@H](c1ccc(Cl)cc1)[N@@H+](C)Cc1c(F)cccc1[N+](=O)[O-] ZINC000505615305 340173138 /nfs/dbraw/zinc/17/31/38/340173138.db2.gz SOXSLUXOTTZYIR-NSHDSACASA-N 1 2 322.767 4.580 20 5 DJBDLO C[C@H](c1ccccc1[N+](=O)[O-])[N@@H+]1CC[C@@H]1c1ccc(Cl)cc1 ZINC000511590591 340331725 /nfs/dbraw/zinc/33/17/25/340331725.db2.gz CTZXSKVIWZUDAR-MLGOLLRUSA-N 1 2 316.788 4.756 20 5 DJBDLO C[C@H](c1ccccc1[N+](=O)[O-])[N@H+]1CC[C@@H]1c1ccc(Cl)cc1 ZINC000511590591 340331726 /nfs/dbraw/zinc/33/17/26/340331726.db2.gz CTZXSKVIWZUDAR-MLGOLLRUSA-N 1 2 316.788 4.756 20 5 DJBDLO Cc1ccc(C)c([C@H](C)[N@H+](C)Cc2c(F)cccc2[N+](=O)[O-])c1 ZINC000505790069 340178035 /nfs/dbraw/zinc/17/80/35/340178035.db2.gz KPOIEYJKFWIGQH-AWEZNQCLSA-N 1 2 316.376 4.544 20 5 DJBDLO Cc1ccc(C)c([C@H](C)[N@@H+](C)Cc2c(F)cccc2[N+](=O)[O-])c1 ZINC000505790069 340178036 /nfs/dbraw/zinc/17/80/36/340178036.db2.gz KPOIEYJKFWIGQH-AWEZNQCLSA-N 1 2 316.376 4.544 20 5 DJBDLO C[C@H](c1ccccc1[N+](=O)[O-])[N@@H+]1CC[C@H]1c1ccc(Cl)cc1 ZINC000511590807 340331704 /nfs/dbraw/zinc/33/17/04/340331704.db2.gz CTZXSKVIWZUDAR-WBMJQRKESA-N 1 2 316.788 4.756 20 5 DJBDLO C[C@H](c1ccccc1[N+](=O)[O-])[N@H+]1CC[C@H]1c1ccc(Cl)cc1 ZINC000511590807 340331705 /nfs/dbraw/zinc/33/17/05/340331705.db2.gz CTZXSKVIWZUDAR-WBMJQRKESA-N 1 2 316.788 4.756 20 5 DJBDLO C[C@@H]([NH2+][C@@H](c1ccco1)c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000078991520 341251445 /nfs/dbraw/zinc/25/14/45/341251445.db2.gz BGMQVLKBKNIYDI-AUUYWEPGSA-N 1 2 322.364 4.628 20 5 DJBDLO C[C@@H]([NH2+][C@H](c1ccco1)c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000078991503 341251513 /nfs/dbraw/zinc/25/15/13/341251513.db2.gz BGMQVLKBKNIYDI-KUHUBIRLSA-N 1 2 322.364 4.628 20 5 DJBDLO C[C@H](c1cccc(Cl)c1)[N@H+](C)Cc1c(F)cccc1[N+](=O)[O-] ZINC000505818913 340178732 /nfs/dbraw/zinc/17/87/32/340178732.db2.gz DINLGZPRNJIHMQ-LLVKDONJSA-N 1 2 322.767 4.580 20 5 DJBDLO C[C@H](c1cccc(Cl)c1)[N@@H+](C)Cc1c(F)cccc1[N+](=O)[O-] ZINC000505818913 340178733 /nfs/dbraw/zinc/17/87/33/340178733.db2.gz DINLGZPRNJIHMQ-LLVKDONJSA-N 1 2 322.767 4.580 20 5 DJBDLO C[C@@H](c1ccccc1[N+](=O)[O-])[N@@H+]1CC[C@H]1c1ccc(Cl)cc1 ZINC000511590590 340331745 /nfs/dbraw/zinc/33/17/45/340331745.db2.gz CTZXSKVIWZUDAR-LRDDRELGSA-N 1 2 316.788 4.756 20 5 DJBDLO C[C@@H](c1ccccc1[N+](=O)[O-])[N@H+]1CC[C@H]1c1ccc(Cl)cc1 ZINC000511590590 340331746 /nfs/dbraw/zinc/33/17/46/340331746.db2.gz CTZXSKVIWZUDAR-LRDDRELGSA-N 1 2 316.788 4.756 20 5 DJBDLO C[C@H]([NH2+][C@@H](c1ccco1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000078991456 341251427 /nfs/dbraw/zinc/25/14/27/341251427.db2.gz ZQGPXKHZWJZZPK-IFXJQAMLSA-N 1 2 322.364 4.628 20 5 DJBDLO C[C@H]([NH2+][C@H](c1ccco1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000078991443 341251447 /nfs/dbraw/zinc/25/14/47/341251447.db2.gz ZQGPXKHZWJZZPK-LIRRHRJNSA-N 1 2 322.364 4.628 20 5 DJBDLO CC(C)c1nc([C@@H](C)[NH2+][C@@H](C)c2ccccc2[N+](=O)[O-])cs1 ZINC000266778972 519866230 /nfs/dbraw/zinc/86/62/30/519866230.db2.gz MHQGHPDJFRWCDZ-NWDGAFQWSA-N 1 2 319.430 4.587 20 5 DJBDLO CC(C)c1nc([C@@H](C)[NH2+][C@H](C)c2ccccc2[N+](=O)[O-])cs1 ZINC000266778977 519866529 /nfs/dbraw/zinc/86/65/29/519866529.db2.gz MHQGHPDJFRWCDZ-VXGBXAGGSA-N 1 2 319.430 4.587 20 5 DJBDLO C[C@@H]([NH2+][C@@H](C)c1c(F)cccc1Cl)c1ccccc1[N+](=O)[O-] ZINC000531443636 333353793 /nfs/dbraw/zinc/35/37/93/333353793.db2.gz GGPZYFKMKOPHNV-MNOVXSKESA-N 1 2 322.767 4.799 20 5 DJBDLO C[C@H](c1ccc(Cl)cc1)[N@H+](C)Cc1c(F)cccc1[N+](=O)[O-] ZINC000505615304 340173078 /nfs/dbraw/zinc/17/30/78/340173078.db2.gz SOXSLUXOTTZYIR-LLVKDONJSA-N 1 2 322.767 4.580 20 5 DJBDLO C[C@H](c1ccc(Cl)cc1)[N@@H+](C)Cc1c(F)cccc1[N+](=O)[O-] ZINC000505615304 340173079 /nfs/dbraw/zinc/17/30/79/340173079.db2.gz SOXSLUXOTTZYIR-LLVKDONJSA-N 1 2 322.767 4.580 20 5 DJBDLO Cc1ccc(C)c([C@@H](C)[N@H+](C)Cc2c(F)cccc2[N+](=O)[O-])c1 ZINC000505790070 340178053 /nfs/dbraw/zinc/17/80/53/340178053.db2.gz KPOIEYJKFWIGQH-CQSZACIVSA-N 1 2 316.376 4.544 20 5 DJBDLO Cc1ccc(C)c([C@@H](C)[N@@H+](C)Cc2c(F)cccc2[N+](=O)[O-])c1 ZINC000505790070 340178054 /nfs/dbraw/zinc/17/80/54/340178054.db2.gz KPOIEYJKFWIGQH-CQSZACIVSA-N 1 2 316.376 4.544 20 5 DJBDLO C[C@@H]([NH2+][C@H](c1ccco1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000078991449 341251410 /nfs/dbraw/zinc/25/14/10/341251410.db2.gz ZQGPXKHZWJZZPK-KUHUBIRLSA-N 1 2 322.364 4.628 20 5 DJBDLO