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)C[C@H](NC(=O)[C@H](CC#Cc1ccccc1Cl)NC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000013779379	563006147	/nfs/dbraw/zinc/00/61/47/563006147.db2.gz	ZQPJYEAKRRNXJM-HOTGVXAUSA-N	-2	0	430.825	1.791	1	30		IDEFRL
O=C([O-])c1cn(C2CC2)c2nc(N3CCC(n4cc(/C=N/[O-])nn4)CC3)c(F)cc2c1=O	ZINC000049050008	563136760	/nfs/dbraw/zinc/13/67/60/563136760.db2.gz	CSHFQKPLSHXTPD-GZIVZEMBSA-N	-2	0	441.423	1.810	1	30		IDEFRL
O=C([O-])c1ccc(C(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000040822403	563107012	/nfs/dbraw/zinc/10/70/12/563107012.db2.gz	ZHFBKRPYKSBHJQ-IAGOWNOFSA-N	-2	0	430.482	1.615	1	30		IDEFRL
O=C([O-])c1cc(O)cc(C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])c1	ZINC000036185354	563091798	/nfs/dbraw/zinc/09/17/98/563091798.db2.gz	PGYPBHRBMFXDCC-DLBZAZTESA-N	-2	0	446.481	1.321	1	30		IDEFRL
O=C([O-])c1cc(O)cc(C(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])c1	ZINC000036185352	563091887	/nfs/dbraw/zinc/09/18/87/563091887.db2.gz	PGYPBHRBMFXDCC-IAGOWNOFSA-N	-2	0	446.481	1.321	1	30		IDEFRL
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-]	ZINC000026251178	563030079	/nfs/dbraw/zinc/03/00/79/563030079.db2.gz	BGSOJVFOEQLVMH-MKIDGPAKSA-N	-2	0	442.445	1.899	3	30	in-vitro	IDEFRL
NC(=S)NN=Cc1ncccc1NC(=O)OCc1ccc(OP(=O)([O-])[O-])cc1	ZINC000001546561	562922769	/nfs/dbraw/zinc/92/27/69/562922769.db2.gz	UCMCLWSDFLBKDB-QGMBQPNBSA-N	-2	0	425.363	1.469	1	30		IDEFRL
CCCCCNC(=O)[C@H](Cc1ccc(OCC#N)c(C(=O)[O-])c1)NC(=O)CCC(=O)[O-]	ZINC000013473176	562988191	/nfs/dbraw/zinc/98/81/91/562988191.db2.gz	MJWQLVUDORZHGL-INIZCTEOSA-N	-2	0	433.461	1.486	1	30		IDEFRL
CCCCCNC(=O)[C@@H](Cc1ccc(OCC#N)c(C(=O)[O-])c1)NC(=O)CCC(=O)[O-]	ZINC000029474963	563080819	/nfs/dbraw/zinc/08/08/19/563080819.db2.gz	MJWQLVUDORZHGL-MRXNPFEDSA-N	-2	0	433.461	1.486	1	30		IDEFRL
O=C([O-])c1cccc(C(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])n1	ZINC000036185337	563091864	/nfs/dbraw/zinc/09/18/64/563091864.db2.gz	YQNNQNMYHRQVKT-GDBMZVCRSA-N	-2	0	431.470	1.010	1	30		IDEFRL
O=C([O-])c1ccc(C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000040822406	563106972	/nfs/dbraw/zinc/10/69/72/563106972.db2.gz	ZHFBKRPYKSBHJQ-DLBZAZTESA-N	-2	0	430.482	1.615	1	30		IDEFRL
CN(C)c1ccc(-c2c(C#N)c([O-])n([N-]S(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1	ZINC000001650969	562923842	/nfs/dbraw/zinc/92/38/42/562923842.db2.gz	OJCAFBUATRCALU-UHFFFAOYSA-N	-2	0	435.465	1.963	1	30		IDEFRL
O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](CC#Cc1ccccc1F)NC[P@](=O)([O-])O	ZINC000013779372	563006106	/nfs/dbraw/zinc/00/61/06/563006106.db2.gz	FHUNSTCXYNMIRB-OALUTQOASA-N	-2	0	448.387	1.473	1	30		IDEFRL
O=C([O-])c1cccnc1C(=O)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000040764384	563106664	/nfs/dbraw/zinc/10/66/64/563106664.db2.gz	MZMIRMODVHFKDK-HUUCEWRRSA-N	-2	0	431.470	1.010	1	30		IDEFRL
N#Cc1cc(CCOc2cc([O-])c3c(=O)cc(C(=O)[O-])oc3c2)ccc1NC(=O)C(=O)[O-]	ZINC000014980344	563017463	/nfs/dbraw/zinc/01/74/63/563017463.db2.gz	PXBBGVBSWVBFNE-UHFFFAOYSA-N	-3	0	438.348	1.713	1	30		IDEFRL
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-]	ZINC000060255948	563146993	/nfs/dbraw/zinc/14/69/93/563146993.db2.gz	BGSOJVFOEQLVMH-LRIWQSHXSA-N	-2	0	442.445	1.899	3	30	in-vitro	IDEFRL
CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)n(COP(=O)([O-])[O-])c1=O	ZINC000043202165	563119483	/nfs/dbraw/zinc/11/94/83/563119483.db2.gz	WIOJVLNWONBDDM-UHFFFAOYSA-N	-2	0	435.373	1.631	1	30		IDEFRL
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C#N)c1)NC(=O)CCC(=O)[O-]	ZINC000013473175	562988215	/nfs/dbraw/zinc/98/82/15/562988215.db2.gz	BVSKXEJGDSCEDB-INIZCTEOSA-N	-2	0	433.461	1.220	1	30		IDEFRL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1ccc([N+](=O)[O-])c([O-])c1	ZINC000040567938	563105140	/nfs/dbraw/zinc/10/51/40/563105140.db2.gz	DPGHGMAJUKIKOS-LSDHHAIUSA-N	-2	0	447.469	1.531	1	30		IDEFRL
O=C([O-])c1cccnc1C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000040764385	563106626	/nfs/dbraw/zinc/10/66/26/563106626.db2.gz	MZMIRMODVHFKDK-LSDHHAIUSA-N	-2	0	431.470	1.010	1	30		IDEFRL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1ccc([N+](=O)[O-])c([O-])c1	ZINC000040567936	563105132	/nfs/dbraw/zinc/10/51/32/563105132.db2.gz	DPGHGMAJUKIKOS-HUUCEWRRSA-N	-2	0	447.469	1.531	1	30		IDEFRL
CCCCCNC(=O)[C@@H](Cc1ccc(OCC(=O)[O-])c(C#N)c1)NC(=O)CCC(=O)[O-]	ZINC000029481200	563081112	/nfs/dbraw/zinc/08/11/12/563081112.db2.gz	BVSKXEJGDSCEDB-MRXNPFEDSA-N	-2	0	433.461	1.220	1	30		IDEFRL
O=C([O-])c1cccc(C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])n1	ZINC000036185340	563091886	/nfs/dbraw/zinc/09/18/86/563091886.db2.gz	YQNNQNMYHRQVKT-GOEBONIOSA-N	-2	0	431.470	1.010	1	30		IDEFRL
CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000013779369	563006121	/nfs/dbraw/zinc/00/61/21/563006121.db2.gz	UJDQJONXBJDHMR-HOTGVXAUSA-N	-2	0	432.360	1.415	1	30		IDEFRL
COc1ccccc1C#CC[C@H](NC[P@@](=O)([O-])O)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000029330047	563078084	/nfs/dbraw/zinc/07/80/84/563078084.db2.gz	ZDYHILCYVCQAML-HOTGVXAUSA-N	-2	0	426.406	1.146	1	30		IDEFRL
CC(C)c1ccc(CCN(CC(=O)[O-])S(=O)(=O)c2cc(/C(N)=N/O)ccc2[O-])cc1	ZINC000040860321	563108003	/nfs/dbraw/zinc/10/80/03/563108003.db2.gz	UVQWIZQLDXVRAJ-UHFFFAOYSA-N	-2	0	435.502	1.928	1	30		IDEFRL