smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)COCCNc1[nH]c2ccccc2[nH+]1 ZINC000161082326 188047695 /nfs/dbraw/zinc/04/76/95/188047695.db2.gz MZRVWUQTXATHQY-UHFFFAOYSA-N 1 1 233.315 2.647 10 70 BFIEMO CC[C@@H]1CN2CCCC[C@@H]2C[N@H+]1C[C@@H]1C[C@@H]1C ZINC000160198302 538883576 /nfs/dbraw/zinc/88/35/76/538883576.db2.gz YNJICYCOPOSAIC-BYNSBNAKSA-N 1 1 236.403 2.591 10 70 BFIEMO CC[C@@H]1C[N@@H+]2CCCC[C@@H]2CN1C[C@@H]1C[C@@H]1C ZINC000160198302 538883579 /nfs/dbraw/zinc/88/35/79/538883579.db2.gz YNJICYCOPOSAIC-BYNSBNAKSA-N 1 1 236.403 2.591 10 70 BFIEMO CC[C@@H]1C[N@H+]2CCCC[C@@H]2CN1C[C@@H]1C[C@@H]1C ZINC000160198302 538883581 /nfs/dbraw/zinc/88/35/81/538883581.db2.gz YNJICYCOPOSAIC-BYNSBNAKSA-N 1 1 236.403 2.591 10 70 BFIEMO CC[C@](C)(O)C[N@H+]1CCC[C@@H]1c1ccco1 ZINC000161138603 385745397 /nfs/dbraw/zinc/74/53/97/385745397.db2.gz CWUNZLFCJGSUAP-YPMHNXCESA-N 1 1 223.316 2.578 10 70 BFIEMO CC1=C(C)C[N@H+](C)[C@@H](Cc2ccc(O)cc2)C1 ZINC000217621942 344202654 /nfs/dbraw/zinc/20/26/54/344202654.db2.gz WPNZYDVTWBAVGG-CQSZACIVSA-N 1 1 231.339 2.975 10 70 BFIEMO CC(C)[N@@H+]1C[C@H](N[C@@H](C)c2ccco2)[C@@H](C)C1 ZINC000160228803 384664611 /nfs/dbraw/zinc/66/46/11/384664611.db2.gz VQDAWSDOJOCPRO-AVGNSLFASA-N 1 1 236.359 2.659 10 70 BFIEMO CC(C)N1C[C@H]([NH2+][C@@H](C)c2ccco2)[C@@H](C)C1 ZINC000160228803 384664618 /nfs/dbraw/zinc/66/46/18/384664618.db2.gz VQDAWSDOJOCPRO-AVGNSLFASA-N 1 1 236.359 2.659 10 70 BFIEMO C/C=C/CCNc1[nH]c2ccccc2[nH+]1 ZINC000160550332 388073428 /nfs/dbraw/zinc/07/34/28/388073428.db2.gz WMWKUPDZBIWKNE-NSCUHMNNSA-N 1 1 201.273 2.941 10 70 BFIEMO CCc1nnc(C[NH2+][C@@H](C)c2ccccc2C)[nH]1 ZINC000160269128 361303220 /nfs/dbraw/zinc/30/32/20/361303220.db2.gz LIWSHNNLNOBASB-NSHDSACASA-N 1 1 244.342 2.526 10 70 BFIEMO CC[C@@](C)(O)C[N@H+]1CCC[C@@H]1c1ccco1 ZINC000161138726 171178279 /nfs/dbraw/zinc/17/82/79/171178279.db2.gz CWUNZLFCJGSUAP-DGCLKSJQSA-N 1 1 223.316 2.578 10 70 BFIEMO CC1=C(C)C[N@H+](C)[C@H](Cc2ccc(O)cc2)C1 ZINC000217621862 344202632 /nfs/dbraw/zinc/20/26/32/344202632.db2.gz WPNZYDVTWBAVGG-AWEZNQCLSA-N 1 1 231.339 2.975 10 70 BFIEMO C[N@H+]1CCC=C2c3cccc4c3[C@@H](CN4)C[C@H]21 ZINC000218162313 345216287 /nfs/dbraw/zinc/21/62/87/345216287.db2.gz CQJKIISEWCYAPL-QMTHXVAHSA-N 1 1 226.323 2.687 10 70 BFIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](N[C@@H](C)c2ccco2)C1 ZINC000160228660 384666012 /nfs/dbraw/zinc/66/60/12/384666012.db2.gz VQDAWSDOJOCPRO-AGIUHOORSA-N 1 1 236.359 2.659 10 70 BFIEMO CC(C)N1C[C@@H](C)[C@@H]([NH2+][C@@H](C)c2ccco2)C1 ZINC000160228660 384666017 /nfs/dbraw/zinc/66/60/17/384666017.db2.gz VQDAWSDOJOCPRO-AGIUHOORSA-N 1 1 236.359 2.659 10 70 BFIEMO c1n[nH]cc1[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000160496745 357008095 /nfs/dbraw/zinc/00/80/95/357008095.db2.gz YQNRENPBVQPZTP-CQSZACIVSA-N 1 1 241.338 2.789 10 70 BFIEMO c1n[nH]cc1[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000160496607 357008117 /nfs/dbraw/zinc/00/81/17/357008117.db2.gz YQNRENPBVQPZTP-AWEZNQCLSA-N 1 1 241.338 2.789 10 70 BFIEMO