smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C#N)ccc1OCCCc1c([O-])nc(Nc2ccc3c(c2)CCC3)[n-]c1=O	ZINC000028570697	563059147	/nfs/dbraw/zinc/05/91/47/563059147.db2.gz	FDGPENQQJQGRGW-UHFFFAOYSA-N	-2	3	432.480	3.600	1	30		IHEFHL
O=C(C=Cc1ccc(O)cc1)COc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(O)cc1	ZINC000072119913	563163805	/nfs/dbraw/zinc/16/38/05/563163805.db2.gz	SDBJPXAJQXXKEA-FPYGCLRLSA-N	-2	3	446.411	3.944	1	30		IHEFHL
COc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](CC#Cc3ccccc3)C(=O)[O-])s2)cc1	ZINC000013862436	563012990	/nfs/dbraw/zinc/01/29/90/563012990.db2.gz	HSFOMBDSDMOJCP-IBGZPJMESA-N	-2	3	441.530	3.597	1	30		IHEFHL
CCCCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1	ZINC000095590546	563190076	/nfs/dbraw/zinc/19/00/76/563190076.db2.gz	CUPZTHYYFPEPRZ-UHFFFAOYSA-O	-3	3	439.450	3.768	1	30		IHEFHL
CCCC(=O)c1c(O)c(C)c([O-])c(CC2=C([O-])C(C(C)=O)=C(O)C(C)(C)C2=O)c1OC	ZINC000103559021	291366645	/nfs/dbraw/zinc/36/66/45/291366645.db2.gz	ZIECRHOWJLHYDJ-UHFFFAOYSA-N	-2	3	432.469	3.762	1	30	biogenic,in-vitro	IHEFHL
COc1cc(F)c(/C=C/C(=O)c2cc(Br)cc(C(=O)[O-])c2[O-])cc1OC	ZINC000066097188	563157917	/nfs/dbraw/zinc/15/79/17/563157917.db2.gz	IUSBHAZOFHDERN-ONEGZZNKSA-N	-2	3	425.206	3.905	1	30		IHEFHL
Cc1c([O-])c(CC2=C([O-])C(C(=O)C(C)C)=C(O)C(C)(C)C2=O)c(O)c(C(=O)C(C)C)c1O	ZINC000103568094	291373534	/nfs/dbraw/zinc/37/35/34/291373534.db2.gz	HFIOGBZGSGHPDC-UHFFFAOYSA-N	-2	3	446.496	3.951	1	30	biogenic,in-vitro	IHEFHL
CCCCCCCCCCOc1cccc(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])c1	ZINC000049881403	563140581	/nfs/dbraw/zinc/14/05/81/563140581.db2.gz	MHLLAPRPDYGFFU-UHFFFAOYSA-N	-4	3	438.394	3.750	1	30	in-vitro	IHEFHL
O=C(C=Cc1ccc(OCc2nc3ccccc3[nH]2)cc1)c1cc(-c2nn[n-]n2)ccc1[O-]	ZINC000058563925	563144572	/nfs/dbraw/zinc/14/45/72/563144572.db2.gz	DCODKKUTGXHLGW-YRNVUSSQSA-N	-2	3	438.447	3.924	1	30		IHEFHL
CC(C)CNC(=Nc1nn[n-]n1)Nc1cccc(C(=CCCCC(=O)[O-])c2cccnc2)c1	ZINC000013796612	563007373	/nfs/dbraw/zinc/00/73/73/563007373.db2.gz	JAANHRCZVHDEGF-KEBDBYFISA-N	-2	3	448.531	3.627	1	30		IHEFHL
CC(C)CNC(=Nc1nnn[n-]1)Nc1cccc(C(=CCCCC(=O)[O-])c2cccnc2)c1	ZINC000013796612	563007375	/nfs/dbraw/zinc/00/73/75/563007375.db2.gz	JAANHRCZVHDEGF-KEBDBYFISA-N	-2	3	448.531	3.627	1	30		IHEFHL
C=CCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nc(C)ncc1C(=O)[O-]	ZINC000013832796	563011445	/nfs/dbraw/zinc/01/14/45/563011445.db2.gz	QZOGFSQINGHROT-UHFFFAOYSA-N	-2	3	427.468	3.523	1	30		IHEFHL
C=CCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nc(C)ncc1C(=O)[O-]	ZINC000013832796	563011447	/nfs/dbraw/zinc/01/14/47/563011447.db2.gz	QZOGFSQINGHROT-UHFFFAOYSA-N	-2	3	427.468	3.523	1	30		IHEFHL
CCCCOc1ccc(C#Cc2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C(C)C)s2)cc1	ZINC000013797376	563007516	/nfs/dbraw/zinc/00/75/16/563007516.db2.gz	IOHLXUUXBXQFBO-HXUWFJFHSA-N	-2	3	435.567	3.714	1	30		IHEFHL
COc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)[O-])c2[O-])c(OC)c1OC	ZINC000066112187	563159012	/nfs/dbraw/zinc/15/90/12/563159012.db2.gz	YAIIJNQJELUHIO-GQCTYLIASA-N	-2	3	437.242	3.775	1	30		IHEFHL
COc1ccc(-c2ccc(S(=O)(=O)[N-][C@H](CC#Cc3ccccc3)C(=O)[O-])s2)cc1	ZINC000013862437	563012994	/nfs/dbraw/zinc/01/29/94/563012994.db2.gz	HSFOMBDSDMOJCP-LJQANCHMSA-N	-2	3	441.530	3.597	1	30		IHEFHL
CCCCCCCCCCCC(=O)OCCCCN([O-])C(=O)COP(=O)([O-])[O-]	ZINC000064446821	563153134	/nfs/dbraw/zinc/15/31/34/563153134.db2.gz	SEIMCLOQPHTQIO-UHFFFAOYSA-N	-3	3	425.459	3.558	1	30		IHEFHL
O=C1c2ccccc2C([O-])=C1C1=C2C(=O)N(c3ccccc3)C([O-])=C2[C@@H](c2ccccn2)N1	ZINC000018102152	563022304	/nfs/dbraw/zinc/02/23/04/563022304.db2.gz	HWRDKBQDANQECX-QKNQBKEWSA-N	-2	3	435.439	3.549	1	30		IHEFHL