smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1[C@H]1Cc2[nH]c3ccc(Cl)cc3c(=O)c2C(=[NH+]CCC[NH+](C)C)C1	ZINC000027085085	563039215	/nfs/dbraw/zinc/03/92/15/563039215.db2.gz	PBIKZZFNSDZGSB-QQHVZJSHSA-N	2	2	437.971	4.661	1	30		IJEFLP
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@H](O)[C@H]1CCC[N@@H+]1Cc1ccccc1C#N	ZINC000028564713	563057848	/nfs/dbraw/zinc/05/78/48/563057848.db2.gz	IFLUFFSBJVKYGR-SXOMAYOGSA-N	2	2	427.592	4.648	1	30		IJEFLP
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@H](O)[C@H]1CCC[N@H+]1Cc1ccccc1C#N	ZINC000028564713	563057849	/nfs/dbraw/zinc/05/78/49/563057849.db2.gz	IFLUFFSBJVKYGR-SXOMAYOGSA-N	2	2	427.592	4.648	1	30		IJEFLP
CC[NH+](CC)CC(=O)Nc1nc2ccc3sc(NC(=O)C[NH+](CC)CC)nc3c2s1	ZINC000027181530	563040269	/nfs/dbraw/zinc/04/02/69/563040269.db2.gz	SDONQXSVFCKWBC-UHFFFAOYSA-N	2	2	448.618	4.766	1	30		IJEFLP
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCC[N@@H+]1Cc1ccccc1C#N	ZINC000028564724	563057844	/nfs/dbraw/zinc/05/78/44/563057844.db2.gz	IFLUFFSBJVKYGR-KAYWLYCHSA-N	2	2	427.592	4.648	1	30		IJEFLP
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCC[N@H+]1Cc1ccccc1C#N	ZINC000028564724	563057845	/nfs/dbraw/zinc/05/78/45/563057845.db2.gz	IFLUFFSBJVKYGR-KAYWLYCHSA-N	2	2	427.592	4.648	1	30		IJEFLP
CC(C)(Cc1csc2ccccc12)[NH2+]C[C@@H](O)[C@H]1CCC[N@@H+]1Cc1cccc(C#N)c1	ZINC000028564667	563057764	/nfs/dbraw/zinc/05/77/64/563057764.db2.gz	BNJSVXAJEDIILM-DNQXCXABSA-N	2	2	433.621	4.709	1	30		IJEFLP
CC(C)(Cc1csc2ccccc12)[NH2+]C[C@@H](O)[C@H]1CCC[N@H+]1Cc1cccc(C#N)c1	ZINC000028564667	563057766	/nfs/dbraw/zinc/05/77/66/563057766.db2.gz	BNJSVXAJEDIILM-DNQXCXABSA-N	2	2	433.621	4.709	1	30		IJEFLP
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCC[N@@H+]1Cc1cccc(C#N)c1	ZINC000028564746	563057810	/nfs/dbraw/zinc/05/78/10/563057810.db2.gz	VNGWSBJQSMWRPW-KAYWLYCHSA-N	2	2	427.592	4.648	1	30		IJEFLP
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCC[N@H+]1Cc1cccc(C#N)c1	ZINC000028564746	563057812	/nfs/dbraw/zinc/05/78/12/563057812.db2.gz	VNGWSBJQSMWRPW-KAYWLYCHSA-N	2	2	427.592	4.648	1	30		IJEFLP
COc1ccc([C@H]2Cc3[nH]c4ccc(Cl)cc4c(=O)c3C(=[NH+]CCC[NH+](C)C)C2)cc1	ZINC000027085613	563039142	/nfs/dbraw/zinc/03/91/42/563039142.db2.gz	FFECHBLBZDOIHC-QNAXDZHFSA-N	2	2	437.971	4.661	1	30		IJEFLP
Cc1cc(OCCCn2cc[nH+]c2)ccc1-c1csc(NC(=[NH2+])NCc2ccccc2)n1	ZINC000045302187	563129422	/nfs/dbraw/zinc/12/94/22/563129422.db2.gz	WOKSPKPOCLSHCB-UHFFFAOYSA-N	2	2	446.580	4.520	1	30		IJEFLP
[NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@H](c1ccccc1)c1ccc(Cl)c(Cl)c1	ZINC000013816391	563009371	/nfs/dbraw/zinc/00/93/71/563009371.db2.gz	VZJQWRAJEFEHEY-LJQANCHMSA-N	2	2	430.383	4.776	1	30		IJEFLP
[NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@H](c1ccccc1)c1ccc(Cl)c(Cl)c1	ZINC000013816391	563009373	/nfs/dbraw/zinc/00/93/73/563009373.db2.gz	VZJQWRAJEFEHEY-LJQANCHMSA-N	2	2	430.383	4.776	1	30		IJEFLP
COc1ccc([C@@H]2Cc3[nH]c4ccc(Cl)cc4c(=O)c3C(=[NH+]CCC[NH+](C)C)C2)cc1	ZINC000027085620	563039154	/nfs/dbraw/zinc/03/91/54/563039154.db2.gz	FFECHBLBZDOIHC-UPWLQVFWSA-N	2	2	437.971	4.661	1	30		IJEFLP
CC(C)(Cc1cc2ccccc2s1)[NH2+]C[C@@H](O)[C@H]1CCC[N@@H+]1Cc1cccc(C#N)c1	ZINC000028564720	563057864	/nfs/dbraw/zinc/05/78/64/563057864.db2.gz	HCLQARMRCPEALF-DNQXCXABSA-N	2	2	433.621	4.709	1	30	in-vitro	IJEFLP
CC(C)(Cc1cc2ccccc2s1)[NH2+]C[C@@H](O)[C@H]1CCC[N@H+]1Cc1cccc(C#N)c1	ZINC000028564720	563057865	/nfs/dbraw/zinc/05/78/65/563057865.db2.gz	HCLQARMRCPEALF-DNQXCXABSA-N	2	2	433.621	4.709	1	30	in-vitro	IJEFLP
[NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@@H](c1ccccc1)c1ccc(Cl)c(Cl)c1	ZINC000013816388	563009419	/nfs/dbraw/zinc/00/94/19/563009419.db2.gz	VZJQWRAJEFEHEY-IBGZPJMESA-N	2	2	430.383	4.776	1	30		IJEFLP
[NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@@H](c1ccccc1)c1ccc(Cl)c(Cl)c1	ZINC000013816388	563009421	/nfs/dbraw/zinc/00/94/21/563009421.db2.gz	VZJQWRAJEFEHEY-IBGZPJMESA-N	2	2	430.383	4.776	1	30		IJEFLP
CC[N@@H+]1CCC[C@@H](n2c(C)c(Cc3ccccc3)[nH+]c2-c2cccc(/C=C/C(=O)NO)c2)C1	ZINC000038360100	563097604	/nfs/dbraw/zinc/09/76/04/563097604.db2.gz	SQQLRUQGUJKQAM-DKUDOZJNSA-N	2	2	444.579	4.625	1	30		IJEFLP
CC[N@H+]1CCC[C@@H](n2c(C)c(Cc3ccccc3)[nH+]c2-c2cccc(/C=C/C(=O)NO)c2)C1	ZINC000038360100	563097605	/nfs/dbraw/zinc/09/76/05/563097605.db2.gz	SQQLRUQGUJKQAM-DKUDOZJNSA-N	2	2	444.579	4.625	1	30		IJEFLP
CCOc1ccc(Cc2[nH+]c3cc(NC(=N)c4cccs4)ccc3n2CC[NH+](C)C)cc1	ZINC000034875292	563088377	/nfs/dbraw/zinc/08/83/77/563088377.db2.gz	OONWYAYSZPBRNE-UHFFFAOYSA-N	2	2	447.608	4.686	1	30		IJEFLP
[NH3+]CC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21	ZINC000027083427	563039082	/nfs/dbraw/zinc/03/90/82/563039082.db2.gz	MDUAIDAOLDTZBB-JETKTOLISA-N	2	2	434.754	4.966	1	30		IJEFLP