smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@H](C)O)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)[N@H+](C)C1	ZINC000002122769	569152162	/nfs/dbraw/zinc/15/21/62/569152162.db2.gz	OJMMVQQUTAEWLP-YHGLQUMISA-N	1	0	406.545	-0.857	10	0		HBAERO
COc1ccc(C[C@@H]2NC(=O)[C@H]3CN(C(=O)C4CC[NH2+]CC4)CCN3C2=O)cc1	ZINC000004260207	291166646	/nfs/dbraw/zinc/16/66/46/291166646.db2.gz	DLQUCHAUEAYHBI-ZWKOTPCHSA-N	1	0	400.479	-0.225	10	0		HBAERO
[NH3+]CCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000004899892	568941394	/nfs/dbraw/zinc/94/13/94/568941394.db2.gz	MIROMRNASYKZNL-ULQDDVLXSA-N	1	0	406.483	-0.049	10	0		HBAERO
CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000004899893	568941400	/nfs/dbraw/zinc/94/14/00/568941400.db2.gz	QUAAUWNLWMLERT-IHRRRGAJSA-N	1	0	400.524	-0.277	10	0		HBAERO
COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)NC(C)C)CCN1C(=O)C1CC[NH2+]CC1	ZINC000005398657	291165424	/nfs/dbraw/zinc/16/54/24/291165424.db2.gz	QKAOCPKLWIFCBI-HIFRSBDPSA-N	1	0	411.503	-0.706	10	0		HBAERO
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)O)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[N@H+](C)C1	ZINC000011592626	558264325	/nfs/dbraw/zinc/26/43/25/558264325.db2.gz	OJMMVQQUTAEWLP-LSPDIVKYSA-N	1	0	406.545	-0.857	10	0	in-vitro	HBAERO
CCC[C@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)O)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[N@H+](C)C1	ZINC000011592627	558264231	/nfs/dbraw/zinc/26/42/31/558264231.db2.gz	OJMMVQQUTAEWLP-COLPQBOLSA-N	1	0	406.545	-0.857	10	0	in-vitro	HBAERO
CCC[C@@H]1C[C@H](C(=O)N[C@@H]([C@@H](C)O)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[N@H+](C)C1	ZINC000011592628	558264360	/nfs/dbraw/zinc/26/43/60/558264360.db2.gz	OJMMVQQUTAEWLP-REXYUVELSA-N	1	0	406.545	-0.857	10	0	in-vitro	HBAERO
CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@@H](C)O)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[N@H+](C)C1	ZINC000011592629	558264330	/nfs/dbraw/zinc/26/43/30/558264330.db2.gz	OJMMVQQUTAEWLP-OCHHPJKSSA-N	1	0	406.545	-0.857	10	0	in-vitro	HBAERO
Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CC[NH+](C)C)cc1	ZINC000020464958	575366910	/nfs/dbraw/zinc/36/69/10/575366910.db2.gz	XUUYHYFBYRYVFE-VSZNYVQBSA-N	1	0	401.529	-0.744	10	0	biogenic	HBAERO
CC(=O)OC[C@H]1O[C@@H](SC(N)=[NH2+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000038323639	558811282	/nfs/dbraw/zinc/81/12/82/558811282.db2.gz	KFSDELSPBPIZQI-HTOAHKCRSA-N	1	0	406.413	-0.304	10	0	in-vitro	HBAERO
[NH3+]CCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	ZINC000043763894	527189000	/nfs/dbraw/zinc/18/90/00/527189000.db2.gz	KIJSBKNJFAUJFV-HLLBOEOZSA-N	1	0	418.560	-0.163	10	0		HBAERO
[NH3+]CCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	ZINC000044075481	527189725	/nfs/dbraw/zinc/18/97/25/527189725.db2.gz	KIJSBKNJFAUJFV-VYDXJSESSA-N	1	0	418.560	-0.163	10	0		HBAERO
[NH3+]CCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21	ZINC000044075487	527189235	/nfs/dbraw/zinc/18/92/35/527189235.db2.gz	KIJSBKNJFAUJFV-YQQAZPJKSA-N	1	0	418.560	-0.163	10	0		HBAERO
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)[N@H+](C)C1	ZINC000044963767	520879310	/nfs/dbraw/zinc/87/93/10/520879310.db2.gz	OJMMVQQUTAEWLP-BJSLNASVSA-N	1	0	406.545	-0.857	10	0	in-vitro	HBAERO
CCC[C@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)[N@H+](C)C1	ZINC000044963769	521246161	/nfs/dbraw/zinc/24/61/61/521246161.db2.gz	OJMMVQQUTAEWLP-AEXIMLRKSA-N	1	0	406.545	-0.857	10	0	in-vitro	HBAERO
CS(=O)(=O)N(CCC(=O)N1CC[NH2+]CC1)CCN1CCN(c2ccccc2)CC1	ZINC000045945339	525153597	/nfs/dbraw/zinc/15/35/97/525153597.db2.gz	IZZWWKUKFOFGMZ-UHFFFAOYSA-N	1	0	423.583	-0.108	10	0		HBAERO
CN1CC[NH+](C[C@@H](O)Cn2c(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)CC1	ZINC000048546313	569358658	/nfs/dbraw/zinc/35/86/58/569358658.db2.gz	QGIHZOHBVUVVLJ-MRXNPFEDSA-N	1	0	412.494	-0.291	10	0		HBAERO
CN1CC[NH+](C[C@H](O)Cn2c(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)CC1	ZINC000048546316	569358637	/nfs/dbraw/zinc/35/86/37/569358637.db2.gz	QGIHZOHBVUVVLJ-INIZCTEOSA-N	1	0	412.494	-0.291	10	0		HBAERO
NC(=O)[C@H]([NH3+])Cn1cnc(I)c1I	ZINC000307278193	568907551	/nfs/dbraw/zinc/90/75/51/568907551.db2.gz	TXWIAZUVTUOJHZ-GSVOUGTGSA-N	1	0	405.965	-0.095	10	0		HBAERO
NC(=O)[C@@H]([NH3+])Cn1cnc(I)c1I	ZINC000307278194	558868654	/nfs/dbraw/zinc/86/86/54/558868654.db2.gz	TXWIAZUVTUOJHZ-VKHMYHEASA-N	1	0	405.965	-0.095	10	0		HBAERO