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)CCN1C(=O)N(CC(N)=O)C(=O)C12CCN(C/C=C/c1ccc(N(C)C)cc1)CC2	ZINC000014732391	519652310	/nfs/dbraw/zinc/65/23/10/519652310.db2.gz	CDHZRSBTXCJYSE-AATRIKPKSA-N	0	3	455.603	2.396	50	10		JECAHN
COc1cc(/C=C2/SC(=S)N(CCC(=O)OCCN(C)C)C2=O)cc(OC)c1OC	ZINC000008757390	554659723	/nfs/dbraw/zinc/65/97/23/554659723.db2.gz	QVPQOQHFYJCXSN-FOWTUZBSSA-N	0	3	454.570	2.409	50	10		JECAHN
COc1cccc(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)c1O	ZINC000014993986	525954238	/nfs/dbraw/zinc/95/42/38/525954238.db2.gz	CWPHIHCQPHKUIL-UHFFFAOYSA-N	0	3	453.518	2.091	50	10		JECAHN
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@H]1c1ccc(OC)cc1	ZINC000009189975	554961906	/nfs/dbraw/zinc/96/19/06/554961906.db2.gz	IMMVCWQIBVQMNF-YADHBBJMSA-N	0	3	466.538	2.232	50	10		JECAHN
COc1ccc(O)c(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)c1	ZINC000023129871	556018981	/nfs/dbraw/zinc/01/89/81/556018981.db2.gz	JOGPWPMRRPNHPP-UHFFFAOYSA-N	0	3	453.518	2.091	50	10		JECAHN
O=S(=O)(c1ccc(N2CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)nc1)N1CCOCC1	ZINC000014267701	555757390	/nfs/dbraw/zinc/75/73/90/555757390.db2.gz	REQKRJXIMFUMEF-UHFFFAOYSA-N	0	3	468.579	2.284	50	10		JECAHN
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@H]1c1ccc(OC)cc1	ZINC000009189976	554961875	/nfs/dbraw/zinc/96/18/75/554961875.db2.gz	IMMVCWQIBVQMNF-VXKWHMMOSA-N	0	3	466.538	2.232	50	10		JECAHN
COCCNCc1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C	ZINC000013113293	556317477	/nfs/dbraw/zinc/31/74/77/556317477.db2.gz	DTTLFWMJVRSJNH-UHFFFAOYSA-N	0	3	476.643	2.451	50	10		JECAHN
CCOC(=O)c1ccc(N2C(=O)C[C@H](NCCCN3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1	ZINC000101684115	569802884	/nfs/dbraw/zinc/80/28/84/569802884.db2.gz	LWCWDUXJHLIDEX-DEOSSOPVSA-N	0	3	494.592	2.306	50	10		JECAHN
CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCCN1CCN(c2ccc(OC)cc2)CC1	ZINC000015679432	555944820	/nfs/dbraw/zinc/94/48/20/555944820.db2.gz	BNEQNCUKCNWWBB-UHFFFAOYSA-N	0	3	470.614	2.051	50	10	biogenic	JECAHN
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@@H]1c1ccc(OC)cc1	ZINC000009191963	554964546	/nfs/dbraw/zinc/96/45/46/554964546.db2.gz	IMMVCWQIBVQMNF-FGZHOGPDSA-N	0	3	466.538	2.232	50	10		JECAHN
COc1ccccc1N1C(=O)C(=CNCCN(C)C)C(=O)N(c2ccccc2OC)C1=S	ZINC000019996777	555577058	/nfs/dbraw/zinc/57/70/58/555577058.db2.gz	YVWBZTFHTFIDCU-UHFFFAOYSA-N	0	3	454.552	2.404	50	10		JECAHN
CCOc1cccc(CN2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)c1O	ZINC000014885842	521346726	/nfs/dbraw/zinc/34/67/26/521346726.db2.gz	HNJITDKICGCOKE-UHFFFAOYSA-N	0	3	465.554	2.178	50	10		JECAHN
COc1ccc2ccc([O-])c(C[NH+]3CCN(c4ccc(S(=O)(=O)N5CCOCC5)cn4)CC3)c2c1	ZINC000014268040	555757409	/nfs/dbraw/zinc/75/74/09/555757409.db2.gz	UWXWWPSOWYLBBG-UHFFFAOYSA-N	0	3	498.605	2.292	50	10		JECAHN
COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2cc(OC)ccc2O)CC3)cc1	ZINC000014887796	523704783	/nfs/dbraw/zinc/70/47/83/523704783.db2.gz	MHRSXVGZPXMBSQ-UHFFFAOYSA-N	0	3	451.527	2.032	50	10		JECAHN
COc1ccc(CN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)c(O)c1	ZINC000012038724	555891539	/nfs/dbraw/zinc/89/15/39/555891539.db2.gz	XMAAEGHWVIRMBL-KRWDZBQOSA-N	0	3	451.527	2.307	50	10		JECAHN
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@@H]1c1ccc(OC)cc1	ZINC000009191964	554964473	/nfs/dbraw/zinc/96/44/73/554964473.db2.gz	IMMVCWQIBVQMNF-FCHUYYIVSA-N	0	3	466.538	2.232	50	10		JECAHN
COc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)c(O)c1	ZINC000012038721	555891587	/nfs/dbraw/zinc/89/15/87/555891587.db2.gz	XMAAEGHWVIRMBL-QGZVFWFLSA-N	0	3	451.527	2.307	50	10		JECAHN
COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2cccc(OC)c2O)CC3)cc1	ZINC000014988417	523703847	/nfs/dbraw/zinc/70/38/47/523703847.db2.gz	KHHCVJBDJBJCSI-UHFFFAOYSA-N	0	3	451.527	2.032	50	10		JECAHN
CCOC(=O)c1ccc(N2C(=O)C[C@@H](NCCCN3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1	ZINC000018220117	556312898	/nfs/dbraw/zinc/31/28/98/556312898.db2.gz	LWCWDUXJHLIDEX-XMMPIXPASA-N	0	3	494.592	2.306	50	10		JECAHN