smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccc(F)cc3)CC2)CC1	ZINC000020465406	575367961	/nfs/dbraw/zinc/36/79/61/575367961.db2.gz	QKLMOZCHNNJGFI-CLAROIROSA-N	1	3	422.545	0.121	40	0	biogenic,in-vitro	HCABHO
CN1[C@@H]2CCN(C3CC[NH+](C)CC3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccco1	ZINC000022922548	291175533	/nfs/dbraw/zinc/17/55/33/291175533.db2.gz	CPULJYRAJABSEL-DSKINZAPSA-N	1	3	417.554	0.643	40	0	biogenic,in-vitro	HCABHO
C[NH+]1CCC(NC[C@]2(COc3ccc(S(C)(=O)=O)cc3)C[C@@H](O)[C@@H](O)C2)CC1	ZINC000107283926	291175937	/nfs/dbraw/zinc/17/59/37/291175937.db2.gz	DLJDNPIHEYMZJK-PMOLBWCYSA-N	1	3	412.552	0.655	40	0	biogenic,in-vitro	HCABHO
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](C[NH2+]C4CCNCC4)[C@@H](O)[C@H]3O2)cc1	ZINC000225512396	291179851	/nfs/dbraw/zinc/17/98/51/291179851.db2.gz	SGADKCKVHGBUBR-UWRIJYQHSA-N	1	3	419.522	0.329	40	0	biogenic,in-vitro	HCABHO
C[NH+]1CCC(NC[C@H]2O[C@@H]3C[C@@H](CC(=O)N4CCC(F)(F)C4)O[C@@H]3[C@@H]2O)CC1	ZINC000225518913	291175961	/nfs/dbraw/zinc/17/59/61/291175961.db2.gz	HKSCZRLJAMEIJV-GRLWTPEZSA-N	1	3	403.470	0.214	40	0	biogenic,in-vitro	HCABHO
CN(CC1(O)CCN(c2ccnc3ccncc32)CC1)C(=O)[C@@H](N)CCCC[NH3+]	ZINC000257208267	568778504	/nfs/dbraw/zinc/77/85/04/568778504.db2.gz	BLKJFGSHZLFOOJ-KRWDZBQOSA-N	1	3	400.527	0.876	40	0		HCABHO
COc1cc(CN2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)ccc1OCCC[NH+](C)C	ZINC000257295908	559285915	/nfs/dbraw/zinc/28/59/15/559285915.db2.gz	RAJQRPKGQIIYSY-PMACEKPBSA-N	1	3	406.571	0.818	40	0		HCABHO
COc1cc(CN[C@@H]2C[C@@H](O)CN(C(C)=O)C[C@H]2O)ccc1OCCC[NH+](C)C	ZINC000585271511	559115879	/nfs/dbraw/zinc/11/58/79/559115879.db2.gz	GCFNTXVLSSSOIK-GUDVDZBRSA-N	1	3	409.527	0.458	40	0		HCABHO
COc1cc(CN2CC[C@@](O)(CN3CCN(C)CC3)C2)ccc1OCC[NH+](C)C	ZINC000585272304	559118121	/nfs/dbraw/zinc/11/81/21/559118121.db2.gz	KDTZJHLRIBUGII-JOCHJYFZSA-N	1	3	406.571	0.820	40	0		HCABHO
COc1cc(CN2CC[C@](O)(CN3CCN(C)CC3)C2)ccc1OCC[NH+](C)C	ZINC000585272315	559117975	/nfs/dbraw/zinc/11/79/75/559117975.db2.gz	KDTZJHLRIBUGII-QFIPXVFZSA-N	1	3	406.571	0.820	40	0		HCABHO
CC(=O)N1CCN(C[C@]2(O)CCN(Cc3ccc(OCC[NH+](C)C)cc3)C2)CC1	ZINC000585273576	559117575	/nfs/dbraw/zinc/11/75/75/559117575.db2.gz	QPUDXFYFUXWAKZ-JOCHJYFZSA-N	1	3	404.555	0.728	40	0		HCABHO
CC(=O)N1CCN(C[C@@]2(O)CCN(Cc3ccc(OCC[NH+](C)C)cc3)C2)CC1	ZINC000585273587	559117546	/nfs/dbraw/zinc/11/75/46/559117546.db2.gz	QPUDXFYFUXWAKZ-QFIPXVFZSA-N	1	3	404.555	0.728	40	0		HCABHO
CN1CCN(C[C@]2(O)CC[N@@H+](Cc3ccc(OCCN4CCOCC4)cc3)C2)CC1	ZINC000585274457	559118728	/nfs/dbraw/zinc/11/87/28/559118728.db2.gz	XOIOLXFRFAOQEG-HSZRJFAPSA-N	1	3	418.582	0.582	40	0		HCABHO
CN1CCN(C[C@]2(O)CC[N@H+](Cc3ccc(OCCN4CCOCC4)cc3)C2)CC1	ZINC000585274457	559118727	/nfs/dbraw/zinc/11/87/27/559118727.db2.gz	XOIOLXFRFAOQEG-HSZRJFAPSA-N	1	3	418.582	0.582	40	0		HCABHO
CN1CCN(C[C@@]2(O)CC[N@@H+](Cc3ccc(OCCN4CCOCC4)cc3)C2)CC1	ZINC000585274458	559118644	/nfs/dbraw/zinc/11/86/44/559118644.db2.gz	XOIOLXFRFAOQEG-QHCPKHFHSA-N	1	3	418.582	0.582	40	0		HCABHO
CN1CCN(C[C@@]2(O)CC[N@H+](Cc3ccc(OCCN4CCOCC4)cc3)C2)CC1	ZINC000585274458	559118642	/nfs/dbraw/zinc/11/86/42/559118642.db2.gz	XOIOLXFRFAOQEG-QHCPKHFHSA-N	1	3	418.582	0.582	40	0		HCABHO
C[NH+]1CCC(NC[C@H]2O[C@@H]3C[C@@H](CC(=O)NCc4cccnc4)O[C@@H]3[C@@H]2O)CC1	ZINC000604381017	568489153	/nfs/dbraw/zinc/48/91/53/568489153.db2.gz	BTYOQEQXVRCBHP-VXXGZENSSA-N	1	3	404.511	0.058	40	0	biogenic,in-vitro	HCABHO
O=C(C[C@H]1C[C@H]2O[C@H](C[NH2+]C3CCNCC3)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1	ZINC000604381662	568489267	/nfs/dbraw/zinc/48/92/67/568489267.db2.gz	JXKYHHVMXMOIPQ-VLFNSIGCSA-N	1	3	407.486	0.459	40	0	biogenic,in-vitro	HCABHO
C[NH+]1CCC(NC[C@H]2O[C@@H]3C[C@@H](CC(=O)NCc4ccc(F)cc4)O[C@@H]3[C@@H]2O)CC1	ZINC000604381727	568489227	/nfs/dbraw/zinc/48/92/27/568489227.db2.gz	LQGOVDHNXDNOOW-UWRIJYQHSA-N	1	3	421.513	0.802	40	0	biogenic,in-vitro	HCABHO