smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N[C@H](CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-]	ZINC000050027284	574414948	/nfs/dbraw/zinc/41/49/48/574414948.db2.gz	IQMIOSLWXYYPIU-ZYHUDNBSSA-N	-2	3	319.317	0.082	1	0	endogenous,in-vitro	DCAFHL
N[C@@H](CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100386641	571806054	/nfs/dbraw/zinc/80/60/54/571806054.db2.gz	SCAODUGVDMRRCV-JTQLQIEISA-N	-2	3	310.306	0.528	1	0	endogenous,in-vitro	DCAFHL
CC[C@H](CP(=O)([O-])[O-])OCCn1cnc2c1ncnc2N	ZINC000072175841	191071529	/nfs/dbraw/zinc/07/15/29/191071529.db2.gz	WCQVFDLLFVDKQO-MRVPVSSYSA-N	-2	3	315.270	0.381	1	0		DCAFHL
O=C([O-])[C@H]1CN([C@H](c2ccccc2)P(=O)([O-])[O-])CC[NH2+]1	ZINC000095614269	185382637	/nfs/dbraw/zinc/38/26/37/185382637.db2.gz	IQVRRMXXZQMFLA-MNOVXSKESA-N	-2	3	300.251	0.221	1	0		DCAFHL
C[C@H](CCNC(=O)[C@@H](N)Cc1ccccc1)P(=O)([O-])[O-]	ZINC000066074173	184387311	/nfs/dbraw/zinc/38/73/11/184387311.db2.gz	BLIYFSSEJIFXAP-PWSUYJOCSA-N	-2	3	300.295	0.629	1	0		DCAFHL
O=P([O-])([O-])C(O)([C@H]1CCc2ccncc21)P(=O)([O-])[O-]	ZINC000026734753	581102267	/nfs/dbraw/zinc/10/22/67/581102267.db2.gz	WBALRBOBYFLYPZ-QMMMGPOBSA-N	-4	3	309.151	0.113	1	0		DCAFHL
O=P([O-])([O-])C(Nc1ccc(Cl)cn1)P(=O)([O-])[O-]	ZINC000006536597	181352029	/nfs/dbraw/zinc/35/20/29/181352029.db2.gz	BNMYZGAZFGNKTH-UHFFFAOYSA-N	-4	3	302.547	0.786	1	0	in-vivo	DCAFHL
CCCCCC[S@@](=O)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000095582337	185380941	/nfs/dbraw/zinc/38/09/41/185380941.db2.gz	WCHKELVQXQOOHC-SFHVURJKSA-N	-4	3	322.256	0.997	1	0		DCAFHL
O=P([O-])([O-])C(NCCc1ccc(O)cc1)P(=O)([O-])[O-]	ZINC000006535551	181351852	/nfs/dbraw/zinc/35/18/52/181351852.db2.gz	SQDIFGUZSZTPCW-UHFFFAOYSA-N	-4	3	311.167	0.163	1	0		DCAFHL
C[C@H](CCNC(=O)[C@H](N)Cc1ccccc1)P(=O)([O-])[O-]	ZINC000066074171	184386915	/nfs/dbraw/zinc/38/69/15/184386915.db2.gz	BLIYFSSEJIFXAP-ZYHUDNBSSA-N	-2	3	300.295	0.629	1	0		DCAFHL
Nc1nc(=S)c2c([nH]1)N(CCOCP(=O)([O-])[O-])CN2	ZINC000042923185	183319185	/nfs/dbraw/zinc/31/91/85/183319185.db2.gz	FMFSJYMYNWKBLN-UHFFFAOYSA-N	-2	3	307.272	0.063	1	0		DCAFHL
CC(C)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)P(=O)([O-])[O-]	ZINC000066074643	184387299	/nfs/dbraw/zinc/38/72/99/184387299.db2.gz	QDAZTQKITKVCOA-AAEUAGOBSA-N	-2	3	300.295	0.832	1	0		DCAFHL
O=P([O-])([O-])C(O)(CSc1ccncc1)P(=O)([O-])[O-]	ZINC000005940951	181299575	/nfs/dbraw/zinc/29/95/75/181299575.db2.gz	WPUCYGNICODQKR-UHFFFAOYSA-N	-4	3	315.180	0.175	1	0		DCAFHL
O=C([O-])/C(=C\CCCCOP(=O)([O-])[O-])CP(=O)([O-])[O-]	ZINC000072988191	191265688	/nfs/dbraw/zinc/26/56/88/191265688.db2.gz	JEBDXCNCPQTINO-DAXSKMNVSA-N	-5	3	318.155	0.455	1	0		DCAFHL
CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)P(=O)([O-])[O-]	ZINC000066074645	184386720	/nfs/dbraw/zinc/38/67/20/184386720.db2.gz	QDAZTQKITKVCOA-WCQYABFASA-N	-2	3	300.295	0.832	1	0		DCAFHL
N[C@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-]	ZINC000034005000	574414151	/nfs/dbraw/zinc/41/41/51/574414151.db2.gz	IQMIOSLWXYYPIU-PWSUYJOCSA-N	-2	3	319.317	0.082	1	0	endogenous,in-vitro	DCAFHL
C[C@@H](CCNC(=O)[C@H](N)Cc1ccccc1)P(=O)([O-])[O-]	ZINC000066074170	184387119	/nfs/dbraw/zinc/38/71/19/184387119.db2.gz	BLIYFSSEJIFXAP-CMPLNLGQSA-N	-2	3	300.295	0.629	1	0		DCAFHL
CCCOc1ccc(N)cc1-c1ncc(-c2nn[n-]n2)c(=O)[n-]1	ZINC000039291404	183016343	/nfs/dbraw/zinc/01/63/43/183016343.db2.gz	ZXWFWNPZBJUFHU-UHFFFAOYSA-N	-2	3	313.321	0.988	1	0		DCAFHL
CCCOc1ccc(N)cc1-c1ncc(-c2nnn[n-]2)c(=O)[n-]1	ZINC000039291404	183016344	/nfs/dbraw/zinc/01/63/44/183016344.db2.gz	ZXWFWNPZBJUFHU-UHFFFAOYSA-N	-2	3	313.321	0.988	1	0		DCAFHL
O=P([O-])([O-])C(Nc1ccc(Cl)nc1)P(=O)([O-])[O-]	ZINC000006536609	181351558	/nfs/dbraw/zinc/35/15/58/181351558.db2.gz	ABVNVACQTBSWKQ-UHFFFAOYSA-N	-4	3	302.547	0.786	1	0		DCAFHL
O=C([O-])[C@@H]1CN(Cc2ccccc2CP(=O)([O-])[O-])CC[NH2+]1	ZINC000022934018	182341717	/nfs/dbraw/zinc/34/17/17/182341717.db2.gz	RJZGZYKOSAHEEF-LBPRGKRZSA-N	-2	3	314.278	0.223	1	0		DCAFHL
O=c1[nH]cnc2c1ncn2COCCCCP(=O)([O-])[O-]	ZINC000073198208	191291175	/nfs/dbraw/zinc/29/11/75/191291175.db2.gz	GXPZLPCUNHRXRF-UHFFFAOYSA-N	-2	3	302.227	0.052	1	0		DCAFHL
N[C@H](Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069488292	574416332	/nfs/dbraw/zinc/41/63/32/574416332.db2.gz	ODUHJCCSDGRGKG-SNVBAGLBSA-N	-2	3	310.306	0.528	1	0	endogenous,in-vitro	DCAFHL
CCCCn1cc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1	ZINC000095587649	185381791	/nfs/dbraw/zinc/38/17/91/185381791.db2.gz	VVBXAVASZFMBBV-UHFFFAOYSA-O	-3	3	313.207	0.257	1	0		DCAFHL
CCCCCC[S@](=O)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000095582338	185381356	/nfs/dbraw/zinc/38/13/56/185381356.db2.gz	WCHKELVQXQOOHC-GOSISDBHSA-N	-4	3	322.256	0.997	1	0		DCAFHL
Nc1nc2c(ncn2CCCCCCP(=O)([O-])[O-])c(=O)[nH]1	ZINC000082150634	192361787	/nfs/dbraw/zinc/36/17/87/192361787.db2.gz	CULYTKHWSUTBGY-UHFFFAOYSA-N	-2	3	315.270	0.440	1	0	in-vitro	DCAFHL
O=C([O-])/C(=C\P(=O)([O-])[O-])CCCCCOP(=O)([O-])[O-]	ZINC000072988211	191265377	/nfs/dbraw/zinc/26/53/77/191265377.db2.gz	BIOCKRFTMXBNRS-SREVYHEPSA-N	-5	3	318.155	0.802	1	0		DCAFHL
O=c1[nH]cnc2c1ncn2CCCCCCP(=O)([O-])[O-]	ZINC000073198578	191291267	/nfs/dbraw/zinc/29/12/67/191291267.db2.gz	OIDUMCMZUUCAQM-UHFFFAOYSA-N	-2	3	300.255	0.858	1	0		DCAFHL
O=P([O-])([O-])C(NCCCc1ccccc1)P(=O)([O-])[O-]	ZINC000006579328	181356197	/nfs/dbraw/zinc/35/61/97/181356197.db2.gz	DWGKGCWXCPLGQR-UHFFFAOYSA-N	-4	3	309.195	0.848	1	0		DCAFHL
O=C([O-])[C@H]1CN(Cc2ccccc2CP(=O)([O-])[O-])CC[NH2+]1	ZINC000022934021	182342048	/nfs/dbraw/zinc/34/20/48/182342048.db2.gz	RJZGZYKOSAHEEF-GFCCVEGCSA-N	-2	3	314.278	0.223	1	0		DCAFHL
CCCCC[S@](=O)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000095583011	185380919	/nfs/dbraw/zinc/38/09/19/185380919.db2.gz	QLKKAHMPXXNXEX-QGZVFWFLSA-N	-4	3	308.229	0.607	1	0		DCAFHL
O=P([O-])([O-])C(O)([C@@H]1CCc2ccncc21)P(=O)([O-])[O-]	ZINC000016052517	182031035	/nfs/dbraw/zinc/03/10/35/182031035.db2.gz	WBALRBOBYFLYPZ-MRVPVSSYSA-N	-4	3	309.151	0.113	1	0	in-vitro	DCAFHL
CC(C)[C@H](NC(=O)[C@H](N)Cc1ccccc1)P(=O)([O-])[O-]	ZINC000066074642	184386905	/nfs/dbraw/zinc/38/69/05/184386905.db2.gz	QDAZTQKITKVCOA-DGCLKSJQSA-N	-2	3	300.295	0.832	1	0		DCAFHL
C[C@@H](CCNC(=O)[C@@H](N)Cc1ccccc1)P(=O)([O-])[O-]	ZINC000066074172	184386752	/nfs/dbraw/zinc/38/67/52/184386752.db2.gz	BLIYFSSEJIFXAP-JQWIXIFHSA-N	-2	3	300.295	0.629	1	0		DCAFHL
N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069488294	574416340	/nfs/dbraw/zinc/41/63/40/574416340.db2.gz	ODUHJCCSDGRGKG-JTQLQIEISA-N	-2	3	310.306	0.528	1	0	endogenous,in-vitro	DCAFHL
O=P([O-])([O-])C(Cl)(Cc1cccnc1)P(=O)([O-])[O-]	ZINC000028866124	581102171	/nfs/dbraw/zinc/10/21/71/581102171.db2.gz	ZOMKQPOHSLVTPF-UHFFFAOYSA-N	-4	3	301.559	0.872	1	0		DCAFHL
N[C@H](CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000069486575	574415772	/nfs/dbraw/zinc/41/57/72/574415772.db2.gz	OENXQSMWQGKVHG-SNVBAGLBSA-N	-2	3	319.317	0.914	1	0	endogenous,in-vitro	DCAFHL
N[C@H](CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100386636	574417700	/nfs/dbraw/zinc/41/77/00/574417700.db2.gz	SCAODUGVDMRRCV-SNVBAGLBSA-N	-2	3	310.306	0.528	1	0	endogenous,in-vitro	DCAFHL
O=P([O-])([O-])C(Nc1cccnc1Cl)P(=O)([O-])[O-]	ZINC000006525312	181349365	/nfs/dbraw/zinc/34/93/65/181349365.db2.gz	PPUKEDAGDUKXJE-UHFFFAOYSA-N	-4	3	302.547	0.786	1	0		DCAFHL
N[C@@H](CCC(=O)[O-])C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000040937898	183149232	/nfs/dbraw/zinc/14/92/32/183149232.db2.gz	ABZLLMYKKBMBHH-RYUDHWBXSA-N	-2	3	306.318	0.217	1	0		DCAFHL
O=C([O-])[C@H]1CN([C@@H](c2ccccc2)P(=O)([O-])[O-])CC[NH2+]1	ZINC000058609140	184125072	/nfs/dbraw/zinc/12/50/72/184125072.db2.gz	IQVRRMXXZQMFLA-GHMZBOCLSA-N	-2	3	300.251	0.221	1	0		DCAFHL
O=C([O-])/C(=C/CCCCOP(=O)([O-])[O-])CP(=O)([O-])[O-]	ZINC000072114719	191037790	/nfs/dbraw/zinc/03/77/90/191037790.db2.gz	JEBDXCNCPQTINO-QPJJXVBHSA-N	-5	3	318.155	0.455	1	0		DCAFHL
CC[C@@H](CP(=O)([O-])[O-])OCCn1cnc2c1ncnc2N	ZINC000072175840	191071339	/nfs/dbraw/zinc/07/13/39/191071339.db2.gz	WCQVFDLLFVDKQO-QMMMGPOBSA-N	-2	3	315.270	0.381	1	0		DCAFHL
N[C@@H](CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-]	ZINC000050026831	574414876	/nfs/dbraw/zinc/41/48/76/574414876.db2.gz	IQMIOSLWXYYPIU-CMPLNLGQSA-N	-2	3	319.317	0.082	1	0	endogenous,in-vitro	DCAFHL
CCCCC[S@@](=O)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000095583010	185381154	/nfs/dbraw/zinc/38/11/54/185381154.db2.gz	QLKKAHMPXXNXEX-KRWDZBQOSA-N	-4	3	308.229	0.607	1	0		DCAFHL
CCCCCS(=O)(=O)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000095585681	185381627	/nfs/dbraw/zinc/38/16/27/185381627.db2.gz	IOMAKMYJEOTXKE-UHFFFAOYSA-N	-4	3	324.228	0.273	1	0		DCAFHL
N[C@@H](CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000069486576	574415768	/nfs/dbraw/zinc/41/57/68/574415768.db2.gz	OENXQSMWQGKVHG-JTQLQIEISA-N	-2	3	319.317	0.914	1	0	endogenous,in-vitro	DCAFHL
CC(=O)Cc1noc(C2=C([O-])c3ccccc3S(=O)(=O)[N-]2)n1	ZINC000100800804	193804992	/nfs/dbraw/zinc/80/49/92/193804992.db2.gz	NCWDBMVNRAKVHU-UHFFFAOYSA-N	-2	3	321.314	0.877	1	0		DCAFHL
CC(C)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)P(=O)([O-])[O-]	ZINC000066074640	184386740	/nfs/dbraw/zinc/38/67/40/184386740.db2.gz	QDAZTQKITKVCOA-YPMHNXCESA-N	-2	3	300.295	0.832	1	0		DCAFHL
O=C([O-])/C(=C/P(=O)([O-])[O-])CCCCCOP(=O)([O-])[O-]	ZINC000072116874	191038790	/nfs/dbraw/zinc/03/87/90/191038790.db2.gz	BIOCKRFTMXBNRS-VOTSOKGWSA-N	-5	3	318.155	0.802	1	0		DCAFHL
N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-]	ZINC000038441220	574414404	/nfs/dbraw/zinc/41/44/04/574414404.db2.gz	IQMIOSLWXYYPIU-JQWIXIFHSA-N	-2	3	319.317	0.082	1	0	endogenous,in-vitro	DCAFHL