smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](NCc1cnc(N2CCOCC2)nc1)P(=O)([O-])[O-]	ZINC000218772623	382645274	/nfs/dbraw/zinc/64/52/74/382645274.db2.gz	BDYHPJKLAGECPN-VIFPVBQESA-N	-2	3	302.271	-0.074	40	0		DBABHL
N[C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000001605477	392630695	/nfs/dbraw/zinc/63/06/95/392630695.db2.gz	YSWHPLCDIMUKFE-WDEREUQCSA-N	-2	3	310.306	-0.304	40	0	endogenous,in-man	DBABHL
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002384847	303450039	/nfs/dbraw/zinc/45/00/39/303450039.db2.gz	PDSLRCZINIDLMU-QWRGUYRKSA-N	-2	3	310.306	-0.304	40	0	endogenous,in-man	DBABHL
N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000001605474	303479943	/nfs/dbraw/zinc/47/99/43/303479943.db2.gz	YSWHPLCDIMUKFE-MNOVXSKESA-N	-2	3	310.306	-0.304	40	0	endogenous,in-man	DBABHL
O=C([O-])CN(CCCCCCN1C(=O)C=CC1=O)CC(=O)[O-]	ZINC000044563758	374541113	/nfs/dbraw/zinc/54/11/13/374541113.db2.gz	OIERFUKSHOFFGX-UHFFFAOYSA-N	-2	3	312.322	-0.057	40	0		DBABHL
O=C([O-])[C@H](Cn1cc(Cl)c(=O)[n-]c1=O)NC(=O)C1CCC1	ZINC000067896085	382667400	/nfs/dbraw/zinc/66/74/00/382667400.db2.gz	PHJXOZCNNNSULM-QMMMGPOBSA-N	-2	3	315.713	-0.441	40	0	biogenic,in-vitro	DBABHL
O=C(Nc1cccc(O)c1)C([O-])=C1C(=O)[N-]C(=S)NC1=O	ZINC000102979072	374897111	/nfs/dbraw/zinc/89/71/11/374897111.db2.gz	GOKJJTRLZXUAQN-UHFFFAOYSA-N	-2	3	307.287	-0.953	40	0		DBABHL
O=C(Nc1cccc(O)c1)C(=O)c1c(=O)[n-]c(=S)[nH]c1[O-]	ZINC000102979072	374897118	/nfs/dbraw/zinc/89/71/18/374897118.db2.gz	GOKJJTRLZXUAQN-UHFFFAOYSA-N	-2	3	307.287	-0.953	40	0		DBABHL
COc1ccccc1C[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000004480001	181112985	/nfs/dbraw/zinc/11/29/85/181112985.db2.gz	IRVQLFQRBYZHRH-UHFFFAOYSA-N	-2	3	311.319	-0.450	40	0		DBABHL
N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000001605475	375416539	/nfs/dbraw/zinc/41/65/39/375416539.db2.gz	YSWHPLCDIMUKFE-GHMZBOCLSA-N	-2	3	310.306	-0.304	40	0	endogenous,in-man	DBABHL
O=c1cc([O-])[nH]c(=S)n1Cn1c(=O)cc([O-])[nH]c1=S	ZINC000005413087	181240227	/nfs/dbraw/zinc/24/02/27/181240227.db2.gz	XFEASWYSFYJUSH-UHFFFAOYSA-N	-2	3	300.321	-0.967	40	0		DBABHL
CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nc([O-])cc(=O)[n-]1	ZINC000036615464	374370962	/nfs/dbraw/zinc/37/09/62/374370962.db2.gz	GPDCPRSLJIKYOD-UHFFFAOYSA-N	-2	3	312.307	-0.039	40	0		DBABHL
O=C([O-])[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O	ZINC000226859969	304188049	/nfs/dbraw/zinc/18/80/49/304188049.db2.gz	HATUGXHNNNYEEZ-SNVBAGLBSA-N	-2	3	324.314	-0.192	40	0		DBABHL
O=C([O-])[C@H](Cn1cc(F)c(=O)[n-]c1=O)NC(=O)c1ccco1	ZINC000067896156	382667102	/nfs/dbraw/zinc/66/71/02/382667102.db2.gz	HNAJRRBHEXQWDB-ZETCQYMHSA-N	-2	3	311.225	-0.848	40	0	biogenic,in-vitro	DBABHL
O=C([O-])[C@@H](O)C[N-]S(=O)(=O)c1cccnc1C(F)(F)F	ZINC000287143449	131265737	/nfs/dbraw/zinc/26/57/37/131265737.db2.gz	HRYRCXJRCZAHFS-YFKPBYRVSA-N	-2	3	314.241	-0.176	40	0		DBABHL
O=C([O-])[C@H](Cn1cc(Cl)c(=O)[n-]c1=O)NC(=O)C1CC1	ZINC000067896068	382667115	/nfs/dbraw/zinc/66/71/15/382667115.db2.gz	ITJRUSSWZGONQB-ZETCQYMHSA-N	-2	3	301.686	-0.831	40	0	biogenic,in-vitro	DBABHL
CCOC(=O)c1cnc(-n2[n-]c(C)c(CCO)c2=O)[n-]c1=O	ZINC000102983185	374898302	/nfs/dbraw/zinc/89/83/02/374898302.db2.gz	AKRFYZVELKSJFF-UHFFFAOYSA-N	-2	3	308.294	-0.319	40	0		DBABHL
O=C([O-])CCC(=O)OCCNCCOC(=O)CCC(=O)[O-]	ZINC000005500911	181250664	/nfs/dbraw/zinc/25/06/64/181250664.db2.gz	UCNZMCMBMDHAIC-UHFFFAOYSA-N	-2	3	305.283	-0.608	40	0		DBABHL
Cc1nnc(SC(=Cc2c([O-])[nH]c(=O)[n-]c2=O)C(=O)[O-])o1	ZINC000408632048	374269294	/nfs/dbraw/zinc/26/92/94/374269294.db2.gz	IBCPTZYSMBCLTC-GORDUTHDSA-N	-3	3	312.263	-0.579	40	0		DBABHL
O=C([O-])CCCNS(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O	ZINC000226859825	375089484	/nfs/dbraw/zinc/08/94/84/375089484.db2.gz	DNHJQFCWIYYWHX-UHFFFAOYSA-N	-2	3	312.303	-0.287	40	0		DBABHL
O=C([O-])[C@H](Cn1cc(F)c(=O)[n-]c1=O)NC(=O)C1CCCC1	ZINC000067896172	382667568	/nfs/dbraw/zinc/66/75/68/382667568.db2.gz	NBBGWMSKYJQBHQ-VIFPVBQESA-N	-2	3	313.285	-0.565	40	0	biogenic,in-vitro	DBABHL
N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000001605476	303448466	/nfs/dbraw/zinc/44/84/66/303448466.db2.gz	YSWHPLCDIMUKFE-QWRGUYRKSA-N	-2	3	310.306	-0.304	40	0	endogenous,in-man	DBABHL
CS(=O)(=O)N1CCC(c2ncc(C(=O)[O-])c(=O)[n-]2)CC1	ZINC000224968276	376752481	/nfs/dbraw/zinc/75/24/81/376752481.db2.gz	IRQONTKNLYVLLS-UHFFFAOYSA-N	-2	3	301.324	-0.393	40	0		DBABHL
O=C([O-])[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O	ZINC000226859964	382637426	/nfs/dbraw/zinc/63/74/26/382637426.db2.gz	HATUGXHNNNYEEZ-JTQLQIEISA-N	-2	3	324.314	-0.192	40	0		DBABHL
COCCOCCOCCOCCOCCP(=O)([O-])[O-]	ZINC000230490804	375056577	/nfs/dbraw/zinc/05/65/77/375056577.db2.gz	RCTDZLSRRJVKHJ-UHFFFAOYSA-N	-2	3	316.287	-0.123	40	0		DBABHL
C[C@H](NCc1cnc(N2CCOCC2)nc1)P(=O)([O-])[O-]	ZINC000218772712	382645229	/nfs/dbraw/zinc/64/52/29/382645229.db2.gz	BDYHPJKLAGECPN-SECBINFHSA-N	-2	3	302.271	-0.074	40	0		DBABHL
O=c1cc([O-])nc(NNS(=O)(=O)c2ccc(Cl)cc2)[n-]1	ZINC000001651118	374241434	/nfs/dbraw/zinc/24/14/34/374241434.db2.gz	MSVUIFJLFKHHEV-UHFFFAOYSA-N	-2	3	316.726	-0.475	40	0		DBABHL
CS(=O)(=O)N1CCC[C@@H](c2ncc(C(=O)[O-])c(=O)[n-]2)C1	ZINC000224968680	376752106	/nfs/dbraw/zinc/75/21/06/376752106.db2.gz	SEYPPSWNUGVSKF-SSDOTTSWSA-N	-2	3	301.324	-0.393	40	0		DBABHL
Cc1csc([N-]S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)n1	ZINC000223285206	376723434	/nfs/dbraw/zinc/72/34/34/376723434.db2.gz	AEHUAWSTPLUQPK-UHFFFAOYSA-N	-2	3	302.337	-0.063	40	0		DBABHL
O=P([O-])([O-])CCOCCOCCOCCP(=O)([O-])[O-]	ZINC000068592463	382557511	/nfs/dbraw/zinc/55/75/11/382557511.db2.gz	QSULJYOIONNJQJ-UHFFFAOYSA-N	-4	3	322.187	-0.608	40	0		DBABHL