smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOCC[N@@H+]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C[C@@H]1CC ZINC000116899060 643474950 /nfs/dbraw/zinc/47/49/50/643474950.db2.gz SZPJJLZLGMTKNE-HNNXBMFYSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C[C@@H]1CC ZINC000116899060 643474953 /nfs/dbraw/zinc/47/49/53/643474953.db2.gz SZPJJLZLGMTKNE-HNNXBMFYSA-N 1 2 385.917 2.333 10 30 GEEELO CN(C)c1ccc(C=[NH+]Nc2nnc(SCC(=O)NC(C)(C)C)[nH]2)cc1 ZINC000005901127 522134607 /nfs/dbraw/zinc/13/46/07/522134607.db2.gz GQEIWJKQVDMOTN-VCHYOVAHSA-N 1 2 375.502 2.324 10 30 GEEELO N#Cc1ccc(C[NH+]2CCN(c3ccc4nncn4n3)CC2)c(Br)c1 ZINC000181092165 532290388 /nfs/dbraw/zinc/29/03/88/532290388.db2.gz BSPAGUQGAFOZPB-UHFFFAOYSA-N 1 2 398.268 2.081 10 30 GEEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C[C@H]1CC ZINC000183666267 532327552 /nfs/dbraw/zinc/32/75/52/532327552.db2.gz MTVAWIRSYFPFGU-OAHLLOKOSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C[C@H]1CC ZINC000183666267 532327554 /nfs/dbraw/zinc/32/75/54/532327554.db2.gz MTVAWIRSYFPFGU-OAHLLOKOSA-N 1 2 385.917 2.333 10 30 GEEELO N#Cc1cc(Br)cc(S(=O)(=O)NC[C@H]2CCn3cc[nH+]c3C2)c1 ZINC000328637931 570786418 /nfs/dbraw/zinc/78/64/18/570786418.db2.gz WCUWMEMUBLGVGE-NSHDSACASA-N 1 2 395.282 2.058 10 30 GEEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C[C@H]1CC ZINC000116899058 643474970 /nfs/dbraw/zinc/47/49/70/643474970.db2.gz SZPJJLZLGMTKNE-OAHLLOKOSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C[C@H]1CC ZINC000116899058 643474976 /nfs/dbraw/zinc/47/49/76/643474976.db2.gz SZPJJLZLGMTKNE-OAHLLOKOSA-N 1 2 385.917 2.333 10 30 GEEELO N#Cc1ccc(S(=O)(=O)CC[N@@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)cc1 ZINC000188070681 532346494 /nfs/dbraw/zinc/34/64/94/532346494.db2.gz OLOVEEAYZAMAOT-WMZOPIPTSA-N 1 2 376.503 2.101 10 30 GEEELO N#Cc1ccc(S(=O)(=O)CC[N@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)cc1 ZINC000188070681 532346495 /nfs/dbraw/zinc/34/64/95/532346495.db2.gz OLOVEEAYZAMAOT-WMZOPIPTSA-N 1 2 376.503 2.101 10 30 GEEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@H]1CC ZINC000157667741 531751252 /nfs/dbraw/zinc/75/12/52/531751252.db2.gz ZUJNRNRCSWWPRF-MRXNPFEDSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@H]1CC ZINC000157667741 531751264 /nfs/dbraw/zinc/75/12/64/531751264.db2.gz ZUJNRNRCSWWPRF-MRXNPFEDSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C[C@H]1CC ZINC000184743535 645024867 /nfs/dbraw/zinc/02/48/67/645024867.db2.gz GZJQUIMXNPXBBD-OAHLLOKOSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C[C@H]1CC ZINC000184743535 645024871 /nfs/dbraw/zinc/02/48/71/645024871.db2.gz GZJQUIMXNPXBBD-OAHLLOKOSA-N 1 2 385.917 2.333 10 30 GEEELO N#Cc1cc(Br)cc(S(=O)(=O)N2CCC[C@@H]2Cn2cc[nH+]c2)c1 ZINC000155254896 531668702 /nfs/dbraw/zinc/66/87/02/531668702.db2.gz KAJVNKLOZISGQF-CQSZACIVSA-N 1 2 395.282 2.371 10 30 GEEELO N#Cc1cc(Br)cc(S(=O)(=O)N2CCC[C@H]2Cn2cc[nH+]c2)c1 ZINC000155254814 531667561 /nfs/dbraw/zinc/66/75/61/531667561.db2.gz KAJVNKLOZISGQF-AWEZNQCLSA-N 1 2 395.282 2.371 10 30 GEEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@@H]1CC ZINC000157667889 531751486 /nfs/dbraw/zinc/75/14/86/531751486.db2.gz ZUJNRNRCSWWPRF-INIZCTEOSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@@H]1CC ZINC000157667889 531751489 /nfs/dbraw/zinc/75/14/89/531751489.db2.gz ZUJNRNRCSWWPRF-INIZCTEOSA-N 1 2 385.917 2.333 10 30 GEEELO N#Cc1cc(Br)cc(S(=O)(=O)N2CC[N@@H+]3CCCC[C@@H]3C2)c1 ZINC000155130600 531658155 /nfs/dbraw/zinc/65/81/55/531658155.db2.gz GLPGJMNMDSAIIW-CQSZACIVSA-N 1 2 384.299 2.180 10 30 GEEELO N#Cc1cc(Br)cc(S(=O)(=O)N2CC[N@H+]3CCCC[C@@H]3C2)c1 ZINC000155130600 531658162 /nfs/dbraw/zinc/65/81/62/531658162.db2.gz GLPGJMNMDSAIIW-CQSZACIVSA-N 1 2 384.299 2.180 10 30 GEEELO Cc1ccc2cc(C#N)c(N3CC[NH+](CCNC(=O)C4CC4)CC3)nc2c1C ZINC000026400682 206301702 /nfs/dbraw/zinc/30/17/02/206301702.db2.gz RQBGBWWAPLBLRY-UHFFFAOYSA-N 1 2 377.492 2.372 10 30 GEEELO N#Cc1ccc(Br)c(C[NH+]2CCN(c3ccc4nncn4n3)CC2)c1 ZINC000191784549 532366250 /nfs/dbraw/zinc/36/62/50/532366250.db2.gz HVUTUIMOPUJRNQ-UHFFFAOYSA-N 1 2 398.268 2.081 10 30 GEEELO N#Cc1cccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3cnccn3)no2)c1 ZINC000015675478 211126496 /nfs/dbraw/zinc/12/64/96/211126496.db2.gz CZLACOUGLJLINQ-SFHVURJKSA-N 1 2 384.403 2.421 10 30 GEEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2cccc(Cl)c2C#N)C[C@@H]1CC ZINC000157668208 531751918 /nfs/dbraw/zinc/75/19/18/531751918.db2.gz LLAOAVHHOKGEBD-AWEZNQCLSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2cccc(Cl)c2C#N)C[C@@H]1CC ZINC000157668208 531751923 /nfs/dbraw/zinc/75/19/23/531751923.db2.gz LLAOAVHHOKGEBD-AWEZNQCLSA-N 1 2 385.917 2.333 10 30 GEEELO N#Cc1cccc(S(=O)(=O)CC[N@@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)c1 ZINC000188121157 532346693 /nfs/dbraw/zinc/34/66/93/532346693.db2.gz KQMHHYRBHDTOFC-WMZOPIPTSA-N 1 2 376.503 2.101 10 30 GEEELO N#Cc1cccc(S(=O)(=O)CC[N@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)c1 ZINC000188121157 532346694 /nfs/dbraw/zinc/34/66/94/532346694.db2.gz KQMHHYRBHDTOFC-WMZOPIPTSA-N 1 2 376.503 2.101 10 30 GEEELO CS(=O)(=O)N(Cc1cn2c([nH+]1)CCCC2)Cc1cn2ccccc2c1C#N ZINC000328614279 212085845 /nfs/dbraw/zinc/08/58/45/212085845.db2.gz AFKMEMFSLWUYBK-UHFFFAOYSA-N 1 2 383.477 2.306 10 30 GEEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C[C@@H]1CC ZINC000184743553 645025065 /nfs/dbraw/zinc/02/50/65/645025065.db2.gz GZJQUIMXNPXBBD-HNNXBMFYSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C[C@@H]1CC ZINC000184743553 645025069 /nfs/dbraw/zinc/02/50/69/645025069.db2.gz GZJQUIMXNPXBBD-HNNXBMFYSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C[C@@H]1CC ZINC000183666280 532327541 /nfs/dbraw/zinc/32/75/41/532327541.db2.gz MTVAWIRSYFPFGU-HNNXBMFYSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C[C@@H]1CC ZINC000183666280 532327544 /nfs/dbraw/zinc/32/75/44/532327544.db2.gz MTVAWIRSYFPFGU-HNNXBMFYSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1CC ZINC000116899054 643475099 /nfs/dbraw/zinc/47/50/99/643475099.db2.gz KLPIMEHVIIZTCZ-HNNXBMFYSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1CC ZINC000116899054 643475102 /nfs/dbraw/zinc/47/51/02/643475102.db2.gz KLPIMEHVIIZTCZ-HNNXBMFYSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2cccc(Cl)c2C#N)C[C@H]1CC ZINC000157668049 531752106 /nfs/dbraw/zinc/75/21/06/531752106.db2.gz LLAOAVHHOKGEBD-CQSZACIVSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2cccc(Cl)c2C#N)C[C@H]1CC ZINC000157668049 531752114 /nfs/dbraw/zinc/75/21/14/531752114.db2.gz LLAOAVHHOKGEBD-CQSZACIVSA-N 1 2 385.917 2.333 10 30 GEEELO C[NH+]1CCN(/N=C/c2cc(Br)c(O)c(Br)c2)CC1 ZINC000025337875 523866762 /nfs/dbraw/zinc/86/67/62/523866762.db2.gz CRJFHEHYVBLWCW-OVCLIPMQSA-N 1 2 377.080 2.499 10 30 GEEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@H]1CC ZINC000116899050 643475075 /nfs/dbraw/zinc/47/50/75/643475075.db2.gz KLPIMEHVIIZTCZ-OAHLLOKOSA-N 1 2 385.917 2.333 10 30 GEEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@H]1CC ZINC000116899050 643475083 /nfs/dbraw/zinc/47/50/83/643475083.db2.gz KLPIMEHVIIZTCZ-OAHLLOKOSA-N 1 2 385.917 2.333 10 30 GEEELO N#Cc1cc(Br)cc(S(=O)(=O)N2CC[N@@H+]3CCCC[C@H]3C2)c1 ZINC000246175105 532532252 /nfs/dbraw/zinc/53/22/52/532532252.db2.gz GLPGJMNMDSAIIW-AWEZNQCLSA-N 1 2 384.299 2.180 10 30 GEEELO N#Cc1cc(Br)cc(S(=O)(=O)N2CC[N@H+]3CCCC[C@H]3C2)c1 ZINC000246175105 532532261 /nfs/dbraw/zinc/53/22/61/532532261.db2.gz GLPGJMNMDSAIIW-AWEZNQCLSA-N 1 2 384.299 2.180 10 30 GEEELO N#Cc1cc(Br)cc(S(=O)(=O)NC[C@@H]2CCn3cc[nH+]c3C2)c1 ZINC000328637930 570786633 /nfs/dbraw/zinc/78/66/33/570786633.db2.gz WCUWMEMUBLGVGE-LLVKDONJSA-N 1 2 395.282 2.058 10 30 GEEELO