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)c1nc(-c2nn[nH]n2)c(NNC(=O)CN2C(=O)C(=O)N(C)C2=O)o1	ZINC000735939173	944719517	/nfs/dbraw/zinc/71/95/17/944719517.db2.gz	KNECJDFXIQWYJT-UHFFFAOYSA-N	0	1	377.321	-1.158	20	50		GAGDMN
CC(C)(C)OC(=O)NCCNC(=O)NNC(=O)Cn1cnc(-c2nn[nH]n2)n1	ZINC000819940275	945315375	/nfs/dbraw/zinc/31/53/75/945315375.db2.gz	VMILUSQOYSCOPZ-UHFFFAOYSA-N	0	1	395.384	-1.687	20	50		GAGDMN
O=C(COC(=O)CCc1nc[nH]n1)NNC(=O)c1cccc(-c2nn[nH]n2)c1	ZINC000823018171	946271483	/nfs/dbraw/zinc/27/14/83/946271483.db2.gz	INHKINSIEVSWIJ-UHFFFAOYSA-N	0	1	385.344	-1.078	20	50		GAGDMN
O=C(COC(=O)CCc1nc[nH]n1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1	ZINC000823018877	946275331	/nfs/dbraw/zinc/27/53/31/946275331.db2.gz	ZOQKGGZECYZHHU-UHFFFAOYSA-N	0	1	385.344	-1.078	20	50		GAGDMN
O=C(Cn1cnc(-c2nn[nH]n2)n1)NNC(=O)c1ccc(-n2cnnn2)cc1	ZINC000823131490	946326991	/nfs/dbraw/zinc/32/69/91/946326991.db2.gz	ICYSQGAIDHFQES-UHFFFAOYSA-N	0	1	381.320	-2.105	20	50		GAGDMN
CC(C)(C)OC(=O)NCCCC(=O)NNC(=O)Cn1cnc(-c2nn[nH]n2)n1	ZINC000824114516	608207846	/nfs/dbraw/zinc/20/78/46/608207846.db2.gz	VRHVICATACGDQG-UHFFFAOYSA-N	0	1	394.396	-1.090	20	50		GAGDMN
O=C([O-])NCC(=O)NNC(=O)NCCC[NH+]1CCN(c2ncccn2)CC1	ZINC000834204552	605493828	/nfs/dbraw/zinc/49/38/28/605493828.db2.gz	GTQSSJNTPXZCCS-UHFFFAOYSA-N	0	1	380.409	-1.413	20	50		GAGDMN
C[C@@H]1C[N@H+](CCC(=O)NNC(=O)CN2CCC[C@@H](C(=O)[O-])C2=O)C[C@H](C)O1	ZINC001594509727	985783263	/nfs/dbraw/zinc/78/32/63/985783263.db2.gz	YQFAGEMMALTNTR-FRRDWIJNSA-N	0	1	384.433	-1.044	20	50		GAGDMN
C[C@@H]1C[N@H+](CCC(=O)NNC(=O)CN2CCC[C@H](C(=O)[O-])C2=O)C[C@H](C)O1	ZINC001594509730	985782942	/nfs/dbraw/zinc/78/29/42/985782942.db2.gz	YQFAGEMMALTNTR-XQQFMLRXSA-N	0	1	384.433	-1.044	20	50		GAGDMN
O=C([O-])CN1CCC[C@H](C(=O)NNC(=O)[C@H]2CC[N@H+]2C2CCOCC2)C1=O	ZINC001595082372	951696396	/nfs/dbraw/zinc/69/63/96/951696396.db2.gz	HODWGHFVGPKNPK-CHWSQXEVSA-N	0	1	382.417	-1.290	20	50		GAGDMN
O=C([O-])CN1CCC[C@H](C(=O)NNC(=O)[C@H]2CC[N@@H+]2C2CCOCC2)C1=O	ZINC001595082372	951696393	/nfs/dbraw/zinc/69/63/93/951696393.db2.gz	HODWGHFVGPKNPK-CHWSQXEVSA-N	0	1	382.417	-1.290	20	50		GAGDMN
O=C([O-])CN1CCC[C@H](C(=O)NNC(=O)[C@@H]2CC[N@H+]2C2CCOCC2)C1=O	ZINC001595082379	951696373	/nfs/dbraw/zinc/69/63/73/951696373.db2.gz	HODWGHFVGPKNPK-OLZOCXBDSA-N	0	1	382.417	-1.290	20	50		GAGDMN
O=C([O-])CN1CCC[C@H](C(=O)NNC(=O)[C@@H]2CC[N@@H+]2C2CCOCC2)C1=O	ZINC001595082379	951696368	/nfs/dbraw/zinc/69/63/68/951696368.db2.gz	HODWGHFVGPKNPK-OLZOCXBDSA-N	0	1	382.417	-1.290	20	50		GAGDMN
O=C([O-])CN1CCC[C@@H](C(=O)NNC(=O)[C@H]2CC[N@H+]2C2CCOCC2)C1=O	ZINC001595082380	951696726	/nfs/dbraw/zinc/69/67/26/951696726.db2.gz	HODWGHFVGPKNPK-QWHCGFSZSA-N	0	1	382.417	-1.290	20	50		GAGDMN
O=C([O-])CN1CCC[C@@H](C(=O)NNC(=O)[C@H]2CC[N@@H+]2C2CCOCC2)C1=O	ZINC001595082380	951696721	/nfs/dbraw/zinc/69/67/21/951696721.db2.gz	HODWGHFVGPKNPK-QWHCGFSZSA-N	0	1	382.417	-1.290	20	50		GAGDMN
O=C([O-])CN1CCC[C@@H](C(=O)NNC(=O)[C@@H]2CC[N@H+]2C2CCOCC2)C1=O	ZINC001595082382	951696898	/nfs/dbraw/zinc/69/68/98/951696898.db2.gz	HODWGHFVGPKNPK-STQMWFEESA-N	0	1	382.417	-1.290	20	50		GAGDMN
O=C([O-])CN1CCC[C@@H](C(=O)NNC(=O)[C@@H]2CC[N@@H+]2C2CCOCC2)C1=O	ZINC001595082382	951696888	/nfs/dbraw/zinc/69/68/88/951696888.db2.gz	HODWGHFVGPKNPK-STQMWFEESA-N	0	1	382.417	-1.290	20	50		GAGDMN
C[C@@H]1C[N@H+](CCC(=O)NNC(=O)[C@H]2CCCN(CC(=O)[O-])C2=O)C[C@H](C)O1	ZINC001603460842	973293911	/nfs/dbraw/zinc/29/39/11/973293911.db2.gz	KKXFIIURSKZIEI-FRRDWIJNSA-N	0	1	384.433	-1.044	20	50		GAGDMN
C[C@@H]1C[N@H+](CCC(=O)NNC(=O)[C@@H]2CCCN(CC(=O)[O-])C2=O)C[C@H](C)O1	ZINC001603460845	973294463	/nfs/dbraw/zinc/29/44/63/973294463.db2.gz	KKXFIIURSKZIEI-XQQFMLRXSA-N	0	1	384.433	-1.044	20	50		GAGDMN