smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccncc3)c2C)C1=O	ZINC000409234383	257220854	/nfs/dbraw/zinc/22/08/54/257220854.db2.gz	WEKQUQVGFADDEC-LFIBNONCSA-N	0	3	324.384	2.792	40	10		DFCBHN
COc1ccc(N2CCN(C3Cc4ccccc4C3)CC2)cc1	ZINC000225207816	426597997	/nfs/dbraw/zinc/59/79/97/426597997.db2.gz	PZMGBDPQEQYGLN-UHFFFAOYSA-N	0	3	308.425	2.985	40	10		DFCBHN
CCC(C)(C)c1ccc([O-])c(C[N@H+](C[C@@H](C)O)C[C@H](C)O)c1	ZINC000001724240	425587686	/nfs/dbraw/zinc/58/76/86/425587686.db2.gz	HTXPNHOPRXCELS-OKILXGFUSA-N	0	3	309.450	2.643	40	10		DFCBHN
CCC(C)(C)c1ccc([O-])c(C[N@@H+](C[C@@H](C)O)C[C@H](C)O)c1	ZINC000001724240	425587689	/nfs/dbraw/zinc/58/76/89/425587689.db2.gz	HTXPNHOPRXCELS-OKILXGFUSA-N	0	3	309.450	2.643	40	10		DFCBHN
CCC(C)(C)c1ccc([O-])c(C[NH+](C[C@H](C)O)C[C@H](C)O)c1	ZINC000001724242	278582800	/nfs/dbraw/zinc/58/28/00/278582800.db2.gz	HTXPNHOPRXCELS-KBPBESRZSA-N	0	3	309.450	2.643	40	10		DFCBHN
COc1ccc2c(c1)C1=NCCN(C)c3ccc([N+](=O)[O-])c(c31)N2	ZINC000005734074	274121695	/nfs/dbraw/zinc/12/16/95/274121695.db2.gz	XMKOHDUBTMXYQH-UHFFFAOYSA-N	0	3	324.340	2.948	40	10		DFCBHN
CC(C)(C)OC(=O)NC1CC[NH+](Cc2ccccc2[O-])CC1	ZINC000067801060	425913174	/nfs/dbraw/zinc/91/31/74/425913174.db2.gz	AIAHHZKKTYPMIT-UHFFFAOYSA-N	0	3	306.406	2.881	40	10		DFCBHN
CN(C)CCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O	ZINC000004773302	181150659	/nfs/dbraw/zinc/15/06/59/181150659.db2.gz	JZTAIFJWWKIHKJ-UHFFFAOYSA-N	0	3	324.380	2.531	40	10		DFCBHN
Cc1cc(N2CCCC2)c(F)cc1CN1CC[C@@H](O)[C@H](C)C1	ZINC000036740612	425846258	/nfs/dbraw/zinc/84/62/58/425846258.db2.gz	OHMJHZVAWBCASS-RDTXWAMCSA-N	0	3	306.425	2.937	40	10		DFCBHN
COc1ccc2cc3[n+](cc2c1OC)CCc1cc([O-])c(O)cc1-3	ZINC000000338118	278000482	/nfs/dbraw/zinc/00/04/82/278000482.db2.gz	HVTCKKMWZDDWOY-UHFFFAOYSA-O	0	3	324.356	2.779	40	10	biogenic,in-vitro	DFCBHN
Cc1cc(N2CCCC2)c(F)cc1CN1CC[C@H](O)[C@H](C)C1	ZINC000012148144	425719382	/nfs/dbraw/zinc/71/93/82/425719382.db2.gz	OHMJHZVAWBCASS-KDOFPFPSSA-N	0	3	306.425	2.937	40	10		DFCBHN
Cc1cc(N2CCCC2)c(F)cc1CN1CC[C@@H](O)[C@@H](C)C1	ZINC000247921713	341371208	/nfs/dbraw/zinc/37/12/08/341371208.db2.gz	OHMJHZVAWBCASS-KBXCAEBGSA-N	0	3	306.425	2.937	40	10		DFCBHN
COc1cc(CNCc2cnn(C)c2)c(O)c(C(C)(C)C)c1	ZINC000585142024	398436627	/nfs/dbraw/zinc/43/66/27/398436627.db2.gz	MGUFVAMRCRPWLU-UHFFFAOYSA-N	0	3	303.406	2.722	40	10		DFCBHN
CCC(C)(C)c1ccc([O-])c(C[NH+](C[C@@H](C)O)C[C@@H](C)O)c1	ZINC000001724239	425587660	/nfs/dbraw/zinc/58/76/60/425587660.db2.gz	HTXPNHOPRXCELS-ZIAGYGMSSA-N	0	3	309.450	2.643	40	10		DFCBHN
CN1CCC(C(=O)NCc2ccc(N3CCCCC3)cc2)CC1	ZINC000081298061	192247096	/nfs/dbraw/zinc/24/70/96/192247096.db2.gz	LDFGLTUFSSOQDH-UHFFFAOYSA-N	0	3	315.461	2.635	40	10		DFCBHN
O=C1OCCN1CC[N@@H+](Cc1ccccc1[O-])C1CCCC1	ZINC000079099984	185158290	/nfs/dbraw/zinc/15/82/90/185158290.db2.gz	XKHGWEWRGPHWCS-UHFFFAOYSA-N	0	3	304.390	2.589	40	10		DFCBHN
O=C1OCCN1CC[N@H+](Cc1ccccc1[O-])C1CCCC1	ZINC000079099984	185158291	/nfs/dbraw/zinc/15/82/91/185158291.db2.gz	XKHGWEWRGPHWCS-UHFFFAOYSA-N	0	3	304.390	2.589	40	10		DFCBHN
CN(Cc1cccc(C(N)=O)c1)Cc1cc2c(cc1O)CCC2	ZINC000083864122	542504378	/nfs/dbraw/zinc/50/43/78/542504378.db2.gz	ZGZWVUNKXOXEFI-UHFFFAOYSA-N	0	3	310.397	2.612	40	10		DFCBHN
Cc1cc(N2CCCC2)c(F)cc1CN1CC[C@H](O)[C@@H](C)C1	ZINC000012148145	398385457	/nfs/dbraw/zinc/38/54/57/398385457.db2.gz	OHMJHZVAWBCASS-KSSFIOAISA-N	0	3	306.425	2.937	40	10		DFCBHN
c1coc(CNC2CCN(c3ccc4c(c3)OCCO4)CC2)c1	ZINC000012144202	425719291	/nfs/dbraw/zinc/71/92/91/425719291.db2.gz	CUSNQVQIVBMXEA-UHFFFAOYSA-N	0	3	314.385	2.809	40	10		DFCBHN