smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(Cl)cc(C[N@@H+](C)[C@H]2CCC[NH2+]CC2)c1O ZINC000231458690 623347928 /nfs/dbraw/zinc/34/79/28/623347928.db2.gz GFXDUYPCBCRNTK-ZDUSSCGKSA-N 2 1 298.814 2.628 10 10 CFCEMP C[NH+]1CCC([NH2+]Cc2c(O)ccc3ccccc32)CC1 ZINC000037267167 523777206 /nfs/dbraw/zinc/77/72/06/523777206.db2.gz KSTSMJSJXHJVKK-UHFFFAOYSA-N 2 1 270.376 2.729 10 10 CFCEMP C[C@@H]([NH3+])c1ccc(N(C)[C@@H]2CCC[N@@H+](C)C2)c(Cl)c1 ZINC000061698202 525025696 /nfs/dbraw/zinc/02/56/96/525025696.db2.gz NMZLEZOHLSDILQ-DGCLKSJQSA-N 2 1 281.831 2.890 10 10 CFCEMP C[C@H]1CCCC[N@@H+]1CCC[NH2+]Cc1cccc(F)c1O ZINC000164928482 526249114 /nfs/dbraw/zinc/24/91/14/526249114.db2.gz AKKMRBSTWBPZRH-ZDUSSCGKSA-N 2 1 280.387 2.885 10 10 CFCEMP C[C@H]1CCCC[N@H+]1CCC[NH2+]Cc1cccc(F)c1O ZINC000164928482 526249116 /nfs/dbraw/zinc/24/91/16/526249116.db2.gz AKKMRBSTWBPZRH-ZDUSSCGKSA-N 2 1 280.387 2.885 10 10 CFCEMP CC[N@H+](Cc1ccc(N(C)C)cc1)C[C@@H]1CCC[NH2+]C1 ZINC000220357697 647114435 /nfs/dbraw/zinc/11/44/35/647114435.db2.gz AKXGWJATEGLDAY-MRXNPFEDSA-N 2 1 275.440 2.574 10 10 CFCEMP Cc1ccc(O)c2c1[C@@H](C)C[C@H]2[N@H+]1CCC[NH2+]CC1 ZINC000038087000 174098556 /nfs/dbraw/zinc/09/85/56/174098556.db2.gz CSYQGLJIPIQYKU-QWHCGFSZSA-N 2 1 260.381 2.544 10 10 CFCEMP CC[N@H+]1CC[C@@H](C[NH2+]Cc2c(O)ccc3ccccc32)C1 ZINC000037644062 521710365 /nfs/dbraw/zinc/71/03/65/521710365.db2.gz UAIPZORXMNLEDT-AWEZNQCLSA-N 2 1 284.403 2.977 10 10 CFCEMP CC[C@H](c1ccccc1O)[N@H+]1C[C@@H](C)[C@](C)(C[NH3+])C1 ZINC000311544270 618714929 /nfs/dbraw/zinc/71/49/29/618714929.db2.gz UQTVGBZAQRILLY-XNRPHZJLSA-N 2 1 262.397 2.760 10 10 CFCEMP C[C@H]([NH3+])c1ccc(N(C)[C@@H]2CCC[N@@H+](C)C2)c(Cl)c1 ZINC000061698201 524864619 /nfs/dbraw/zinc/86/46/19/524864619.db2.gz NMZLEZOHLSDILQ-WCQYABFASA-N 2 1 281.831 2.890 10 10 CFCEMP CC[N@H+](Cc1ccc(N(C)C)cc1)C[C@H]1CCC[NH2+]C1 ZINC000220357774 647114422 /nfs/dbraw/zinc/11/44/22/647114422.db2.gz AKXGWJATEGLDAY-INIZCTEOSA-N 2 1 275.440 2.574 10 10 CFCEMP C[NH+](C)CCC1CC[NH+](Cc2cccc(F)c2O)CC1 ZINC000272259383 385490809 /nfs/dbraw/zinc/49/08/09/385490809.db2.gz JWBLUXFXTATZHB-UHFFFAOYSA-N 2 1 280.387 2.695 10 10 CFCEMP C[N@H+](Cc1c(O)ccc2ccccc21)C[C@H]1CC[NH+](C)C1 ZINC000156018250 523157111 /nfs/dbraw/zinc/15/71/11/523157111.db2.gz RVEATGFBFFIHGV-AWEZNQCLSA-N 2 1 284.403 2.929 10 10 CFCEMP C[NH+](Cc1c(O)ccc2ccccc21)C[C@H]1CC[N@H+](C)C1 ZINC000156018250 523157117 /nfs/dbraw/zinc/15/71/17/523157117.db2.gz RVEATGFBFFIHGV-AWEZNQCLSA-N 2 1 284.403 2.929 10 10 CFCEMP C[NH+](Cc1c(O)ccc2ccccc21)C[C@H]1CC[N@@H+](C)C1 ZINC000156018250 523157125 /nfs/dbraw/zinc/15/71/25/523157125.db2.gz RVEATGFBFFIHGV-AWEZNQCLSA-N 2 1 284.403 2.929 10 10 CFCEMP C[N@H+](Cc1c(O)ccc2ccccc21)C[C@@H]1CC[NH+](C)C1 ZINC000156018370 523157548 /nfs/dbraw/zinc/15/75/48/523157548.db2.gz RVEATGFBFFIHGV-CQSZACIVSA-N 2 1 284.403 2.929 10 10 CFCEMP C[NH+](Cc1c(O)ccc2ccccc21)C[C@@H]1CC[N@H+](C)C1 ZINC000156018370 523157552 /nfs/dbraw/zinc/15/75/52/523157552.db2.gz RVEATGFBFFIHGV-CQSZACIVSA-N 2 1 284.403 2.929 10 10 CFCEMP C[NH+](Cc1c(O)ccc2ccccc21)C[C@@H]1CC[N@@H+](C)C1 ZINC000156018370 523157560 /nfs/dbraw/zinc/15/75/60/523157560.db2.gz RVEATGFBFFIHGV-CQSZACIVSA-N 2 1 284.403 2.929 10 10 CFCEMP C[N@@H+](Cc1cc(Cl)ccc1O)[C@H]1CCC[NH2+]CC1 ZINC000231461221 623348805 /nfs/dbraw/zinc/34/88/05/623348805.db2.gz HKCUFDWBOHHPTB-ZDUSSCGKSA-N 2 1 268.788 2.620 10 10 CFCEMP Cc1ccc(O)c2c1[C@@H](C)C[C@@H]2[N@H+]1CCC[NH2+]CC1 ZINC000038086998 174098365 /nfs/dbraw/zinc/09/83/65/174098365.db2.gz CSYQGLJIPIQYKU-STQMWFEESA-N 2 1 260.381 2.544 10 10 CFCEMP C[NH2+][C@H](C)c1ccc(N2CCC[N@@H+](C)CC2)c(Cl)c1 ZINC000061694553 522449490 /nfs/dbraw/zinc/44/94/90/522449490.db2.gz YSMFUHZQBTZEMN-GFCCVEGCSA-N 2 1 281.831 2.762 10 10 CFCEMP [NH3+]CCCC[C@H]([NH3+])c1c(O)cc(Cl)cc1Cl ZINC000575439584 382771457 /nfs/dbraw/zinc/77/14/57/382771457.db2.gz TTZFJKVIKIZQKY-VIFPVBQESA-N 2 1 263.168 2.828 10 10 CFCEMP C[C@@H](C[NH2+]Cc1cccc(F)c1O)C[NH+]1CCCCC1 ZINC000165032001 524742296 /nfs/dbraw/zinc/74/22/96/524742296.db2.gz LEAGKOWZBCUPDW-ZDUSSCGKSA-N 2 1 280.387 2.743 10 10 CFCEMP C[C@@H]([NH2+]CC1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1cc(O)ccc1O ZINC000038019013 173994840 /nfs/dbraw/zinc/99/48/40/173994840.db2.gz QMJDBMPDLVNWHR-RLAWYHOSSA-N 2 1 290.407 2.621 10 10 CFCEMP C[C@H](C[NH2+]Cc1cccc(F)c1O)C[NH+]1CCCCC1 ZINC000165032108 524487632 /nfs/dbraw/zinc/48/76/32/524487632.db2.gz LEAGKOWZBCUPDW-CYBMUJFWSA-N 2 1 280.387 2.743 10 10 CFCEMP C[C@H]([NH3+])c1ccc(N2CC[NH+](C3CC3)CC2)c(Cl)c1 ZINC000061696928 524864751 /nfs/dbraw/zinc/86/47/51/524864751.db2.gz ULDGGCWQCVPYKZ-NSHDSACASA-N 2 1 279.815 2.644 10 10 CFCEMP COc1cc(Cl)cc(C[N@@H+](C)[C@@H]2CCC[NH2+]CC2)c1O ZINC000231458663 623347262 /nfs/dbraw/zinc/34/72/62/623347262.db2.gz GFXDUYPCBCRNTK-CYBMUJFWSA-N 2 1 298.814 2.628 10 10 CFCEMP Cc1ccc(O)c2c1[C@H](C)C[C@H]2[N@H+]1CCC[NH2+]CC1 ZINC000038086999 174098520 /nfs/dbraw/zinc/09/85/20/174098520.db2.gz CSYQGLJIPIQYKU-CHWSQXEVSA-N 2 1 260.381 2.544 10 10 CFCEMP C[N@@H+](Cc1cc(Cl)ccc1O)[C@@H]1CCC[NH2+]CC1 ZINC000231461197 623347204 /nfs/dbraw/zinc/34/72/04/623347204.db2.gz HKCUFDWBOHHPTB-CYBMUJFWSA-N 2 1 268.788 2.620 10 10 CFCEMP C[C@H](c1ccc(N(C)C)cc1)[N@H+]1C[C@@H](C)[C@](C)(C[NH3+])C1 ZINC000312272905 618915771 /nfs/dbraw/zinc/91/57/71/618915771.db2.gz IQASYWIFCDNQFX-CKEIUWERSA-N 2 1 275.440 2.730 10 10 CFCEMP C[NH2+][C@@H](C)c1ccc(N2CCC[N@@H+](C)CC2)c(Cl)c1 ZINC000061694552 522332238 /nfs/dbraw/zinc/33/22/38/522332238.db2.gz YSMFUHZQBTZEMN-LBPRGKRZSA-N 2 1 281.831 2.762 10 10 CFCEMP CC[N@H+]1CC[C@H](C[NH2+]Cc2c(O)ccc3ccccc32)C1 ZINC000037644061 521717310 /nfs/dbraw/zinc/71/73/10/521717310.db2.gz UAIPZORXMNLEDT-CQSZACIVSA-N 2 1 284.403 2.977 10 10 CFCEMP [NH3+]CCCC[C@@H]([NH3+])c1c(O)cc(Cl)cc1Cl ZINC000575439648 382771432 /nfs/dbraw/zinc/77/14/32/382771432.db2.gz TTZFJKVIKIZQKY-SECBINFHSA-N 2 1 263.168 2.828 10 10 CFCEMP Cc1ccc(O)c2c1[C@H](C)C[C@@H]2[N@H+]1CCC[NH2+]CC1 ZINC000038086997 174098488 /nfs/dbraw/zinc/09/84/88/174098488.db2.gz CSYQGLJIPIQYKU-OLZOCXBDSA-N 2 1 260.381 2.544 10 10 CFCEMP C[C@@H]1CCCC[N@@H+]1CCC[NH2+]Cc1cccc(F)c1O ZINC000164928376 524104840 /nfs/dbraw/zinc/10/48/40/524104840.db2.gz AKKMRBSTWBPZRH-CYBMUJFWSA-N 2 1 280.387 2.885 10 10 CFCEMP C[C@@H]1CCCC[N@H+]1CCC[NH2+]Cc1cccc(F)c1O ZINC000164928376 524104848 /nfs/dbraw/zinc/10/48/48/524104848.db2.gz AKKMRBSTWBPZRH-CYBMUJFWSA-N 2 1 280.387 2.885 10 10 CFCEMP