smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCC(=O)[O-])c([P@](=O)([O-])O)c3)nc21	ZINC000001554112	561677680	/nfs/dbraw/zinc/67/76/80/561677680.db2.gz	XHHPUQMHNMMJCE-UHFFFAOYSA-N	-2	2	551.279	3.312	1	0		KGAFLL
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCC(=O)[O-])c([P@@](=O)([O-])O)c3)nc21	ZINC000001554112	561677679	/nfs/dbraw/zinc/67/76/79/561677679.db2.gz	XHHPUQMHNMMJCE-UHFFFAOYSA-N	-2	2	551.279	3.312	1	0		KGAFLL
CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)[O-])NC(=O)NCc1ccc(O[P@](=O)([O-])O)cc1	ZINC000013606489	561721729	/nfs/dbraw/zinc/72/17/29/561721729.db2.gz	OJGGZVLDGHDLDX-FQEVSTJZSA-N	-2	2	513.528	3.010	1	0		KGAFLL
CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)[O-])NC(=O)NCc1ccc(O[P@@](=O)([O-])O)cc1	ZINC000013606489	561721727	/nfs/dbraw/zinc/72/17/27/561721727.db2.gz	OJGGZVLDGHDLDX-FQEVSTJZSA-N	-2	2	513.528	3.010	1	0		KGAFLL
CC(=O)N[C@@H](Cc1ccc(C(P(=O)([O-])O)[P@](=O)([O-])O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1	ZINC000027743792	561882769	/nfs/dbraw/zinc/88/27/69/561882769.db2.gz	UWNVRISRGNCNMT-XDHUDOTRSA-N	-2	2	639.579	3.023	1	0		KGAFLL
CC(=O)N[C@@H](Cc1ccc(C(P(=O)([O-])O)[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1	ZINC000027743792	561882768	/nfs/dbraw/zinc/88/27/68/561882768.db2.gz	UWNVRISRGNCNMT-XDHUDOTRSA-N	-2	2	639.579	3.023	1	0		KGAFLL
COc1cc(CN(Cc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)ccc1C(F)(F)[P@](=O)([O-])O	ZINC000028527624	561932574	/nfs/dbraw/zinc/93/25/74/561932574.db2.gz	AJBKTUZNIXGUJQ-UHFFFAOYSA-N	-2	2	678.625	3.027	1	0		KGAFLL
COc1cc(CN(Cc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)ccc1C(F)(F)[P@@](=O)([O-])O	ZINC000028527624	561932573	/nfs/dbraw/zinc/93/25/73/561932573.db2.gz	AJBKTUZNIXGUJQ-UHFFFAOYSA-N	-2	2	678.625	3.027	1	0		KGAFLL
CS(=O)(=O)Nc1ccc(CN(Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1	ZINC000028527804	561932696	/nfs/dbraw/zinc/93/26/96/561932696.db2.gz	IWMFSFRUELQRAL-UHFFFAOYSA-N	-2	2	634.572	3.140	1	0		KGAFLL
CS(=O)(=O)Nc1ccc(CN(Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1	ZINC000028527804	561932694	/nfs/dbraw/zinc/93/26/94/561932694.db2.gz	IWMFSFRUELQRAL-UHFFFAOYSA-N	-2	2	634.572	3.140	1	0		KGAFLL
CN(C)S(=O)(=O)c1ccc(CN(Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1	ZINC000028528077	561932797	/nfs/dbraw/zinc/93/27/97/561932797.db2.gz	OQGMUPUFKVSJLK-UHFFFAOYSA-N	-2	2	648.599	3.018	1	0		KGAFLL
CN(C)S(=O)(=O)c1ccc(CN(Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1	ZINC000028528077	561932796	/nfs/dbraw/zinc/93/27/96/561932796.db2.gz	OQGMUPUFKVSJLK-UHFFFAOYSA-N	-2	2	648.599	3.018	1	0		KGAFLL
CN(Cc1ccccc1)C(=O)CN(Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)S(=O)(=O)c1ccc(OCC(=O)[O-])cc1	ZINC000028528152	561932792	/nfs/dbraw/zinc/93/27/92/561932792.db2.gz	CBNYIKBHZCSLNJ-UHFFFAOYSA-N	-2	2	612.544	3.227	1	0		KGAFLL
CN(Cc1ccccc1)C(=O)CN(Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)S(=O)(=O)c1ccc(OCC(=O)[O-])cc1	ZINC000028528152	561932791	/nfs/dbraw/zinc/93/27/91/561932791.db2.gz	CBNYIKBHZCSLNJ-UHFFFAOYSA-N	-2	2	612.544	3.227	1	0		KGAFLL
COc1ccc(CNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(=O)Cc2cccc3ccccc32)cc1	ZINC000029471643	562025641	/nfs/dbraw/zinc/02/56/41/562025641.db2.gz	IVZVYUSWMFIOEN-KYJUHHDHSA-N	-2	2	677.647	3.256	1	0		KGAFLL
COc1ccc(CNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(=O)Cc2cccc3ccccc32)cc1	ZINC000029471643	562025639	/nfs/dbraw/zinc/02/56/39/562025639.db2.gz	IVZVYUSWMFIOEN-KYJUHHDHSA-N	-2	2	677.647	3.256	1	0		KGAFLL
CC(=O)N[C@@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N(C)CCCC1CCCCC1	ZINC000029561473	562033303	/nfs/dbraw/zinc/03/33/03/562033303.db2.gz	XYDDYEATSKZMBM-GOTSBHOMSA-N	-2	2	603.600	3.129	1	0		KGAFLL
CC(=O)N[C@@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N(C)CCCC1CCCCC1	ZINC000029561473	562033302	/nfs/dbraw/zinc/03/33/02/562033302.db2.gz	XYDDYEATSKZMBM-GOTSBHOMSA-N	-2	2	603.600	3.129	1	0		KGAFLL
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)C(F)(F)F	ZINC000029563001	562033690	/nfs/dbraw/zinc/03/36/90/562033690.db2.gz	GOGNXYHBHOYHFX-SFTDATJTSA-N	-2	2	625.578	3.306	1	0		KGAFLL
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)C(F)(F)F	ZINC000029563001	562033688	/nfs/dbraw/zinc/03/36/88/562033688.db2.gz	GOGNXYHBHOYHFX-SFTDATJTSA-N	-2	2	625.578	3.306	1	0		KGAFLL
COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(-c3cc(O)c4c(=O)cc(O)cc-4o3)cc2OC)ccc1O	ZINC000058590585	562700319	/nfs/dbraw/zinc/70/03/19/562700319.db2.gz	WXNJNHFYIWEHIL-AHWVRZQESA-N	-2	2	526.494	3.076	1	0	in-vitro	KGAFLL
COc1ccc(OC)c2c(Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)cc(C)[nH+]c12	ZINC000073310158	562737806	/nfs/dbraw/zinc/73/78/06/562737806.db2.gz	QCVJTGPWOOVZAH-UHFFFAOYSA-N	-2	2	584.606	3.197	1	0		KGAFLL
Cc1ccc(C(=O)Nc2ccc(CP(=O)([O-])O)cc2C[P@](=O)([O-])O)cc1NC(=O)c1cccc(N)c1	ZINC000073407526	562738701	/nfs/dbraw/zinc/73/87/01/562738701.db2.gz	WMAYLMUZFCUDDH-UHFFFAOYSA-N	-2	2	533.414	3.437	1	0		KGAFLL
Cc1ccc(C(=O)Nc2ccc(CP(=O)([O-])O)cc2C[P@@](=O)([O-])O)cc1NC(=O)c1cccc(N)c1	ZINC000073407526	562738700	/nfs/dbraw/zinc/73/87/00/562738700.db2.gz	WMAYLMUZFCUDDH-UHFFFAOYSA-N	-2	2	533.414	3.437	1	0		KGAFLL
Cc1ccc(C(=O)Nc2ccc(C[P@](=O)([O-])O)cc2CP(=O)([O-])O)cc1NC(=O)c1cccc(N)c1	ZINC000073407526	562738699	/nfs/dbraw/zinc/73/86/99/562738699.db2.gz	WMAYLMUZFCUDDH-UHFFFAOYSA-N	-2	2	533.414	3.437	1	0		KGAFLL
Cc1ccc(C(=O)Nc2ccc(C[P@@](=O)([O-])O)cc2CP(=O)([O-])O)cc1NC(=O)c1cccc(N)c1	ZINC000073407526	562738698	/nfs/dbraw/zinc/73/86/98/562738698.db2.gz	WMAYLMUZFCUDDH-UHFFFAOYSA-N	-2	2	533.414	3.437	1	0		KGAFLL
C[C@H](CCC(O)(P(=O)([O-])O)[P@](=O)([O-])O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000084602305	562744036	/nfs/dbraw/zinc/74/40/36/562744036.db2.gz	YUBJSNKQSBOXKG-KHLWDBHXSA-N	-2	2	538.555	3.395	1	0		KGAFLL
C[C@H](CCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000084602305	562744035	/nfs/dbraw/zinc/74/40/35/562744035.db2.gz	YUBJSNKQSBOXKG-KHLWDBHXSA-N	-2	2	538.555	3.395	1	0		KGAFLL
C[C@H](CCC(O)(P(=O)([O-])O)[P@](=O)([O-])O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000084618532	562745128	/nfs/dbraw/zinc/74/51/28/562745128.db2.gz	YUBJSNKQSBOXKG-VEPRGJRUSA-N	-2	2	538.555	3.395	1	0		KGAFLL
C[C@H](CCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000084618532	562745127	/nfs/dbraw/zinc/74/51/27/562745127.db2.gz	YUBJSNKQSBOXKG-VEPRGJRUSA-N	-2	2	538.555	3.395	1	0		KGAFLL
O=C(CCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21	ZINC000095548030	562759096	/nfs/dbraw/zinc/75/90/96/562759096.db2.gz	NLOZMMZDCUSXRJ-UHFFFAOYSA-N	-4	2	776.798	3.309	1	0		KGAFLL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000150352390	574419203	/nfs/dbraw/zinc/41/92/03/574419203.db2.gz	PUBXIIADYBXHSN-CXZSYOLWSA-O	-3	2	800.916	3.471	1	0	endogenous,in-man	KGAFLL
CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000150352391	574419238	/nfs/dbraw/zinc/41/92/38/574419238.db2.gz	PUBXIIADYBXHSN-LRWYVSKWSA-O	-3	2	800.916	3.471	1	0	endogenous,in-man	KGAFLL
CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000150352392	574419233	/nfs/dbraw/zinc/41/92/33/574419233.db2.gz	PUBXIIADYBXHSN-MNDIUHGXSA-O	-3	2	800.916	3.471	1	0	endogenous,in-man	KGAFLL
CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000150352393	574419235	/nfs/dbraw/zinc/41/92/35/574419235.db2.gz	PUBXIIADYBXHSN-BJMBPNFVSA-O	-3	2	800.916	3.471	1	0	endogenous,in-man	KGAFLL
C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000169309065	562854228	/nfs/dbraw/zinc/85/42/28/562854228.db2.gz	FQVLURQYDMOSML-OALGXETFSA-N	-3	2	717.615	3.302	1	0		KGAFLL
C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000169309065	562854227	/nfs/dbraw/zinc/85/42/27/562854227.db2.gz	FQVLURQYDMOSML-OALGXETFSA-N	-3	2	717.615	3.302	1	0		KGAFLL
CSc1nc2ncnc(NC(P(=O)([O-])O)[P@](=O)([O-])O)c2cc1-c1ccc(OC(C)C)cc1	ZINC000299824632	562883305	/nfs/dbraw/zinc/88/33/05/562883305.db2.gz	BOUNGEFZSURKKX-UHFFFAOYSA-N	-4	2	500.410	3.252	1	0		KGAFLL
CSc1nc2ncnc(NC(P(=O)([O-])O)[P@@](=O)([O-])O)c2cc1-c1ccc(OC(C)C)cc1	ZINC000299824632	562883304	/nfs/dbraw/zinc/88/33/04/562883304.db2.gz	BOUNGEFZSURKKX-UHFFFAOYSA-N	-2	2	500.410	3.252	1	0		KGAFLL
CSc1nc2ncnc(NCC(P(=O)([O-])O)[P@](=O)([O-])O)c2cc1-c1ccc(OC(C)C)cc1	ZINC000299828977	562884663	/nfs/dbraw/zinc/88/46/63/562884663.db2.gz	JSUAGZOAAZWZFK-UHFFFAOYSA-N	-2	2	514.437	3.294	1	0		KGAFLL
CSc1nc2ncnc(NCC(P(=O)([O-])O)[P@@](=O)([O-])O)c2cc1-c1ccc(OC(C)C)cc1	ZINC000299828977	562884662	/nfs/dbraw/zinc/88/46/62/562884662.db2.gz	JSUAGZOAAZWZFK-UHFFFAOYSA-N	-2	2	514.437	3.294	1	0		KGAFLL