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](N)CCC(=O)[O-])C(=O)[O-]	ZINC000002507924	351308876	/nfs/dbraw/zinc/30/88/76/351308876.db2.gz	YBAFDPFAUTYYRW-YUMQZZPRSA-N	-2	3	260.290	-0.206	40	0	endogenous,in-man	CBABHL
COC(=O)c1ccccc1S(=O)(=O)[N-]c1nn[n-]n1	ZINC000004389091	351319285	/nfs/dbraw/zinc/31/92/85/351319285.db2.gz	LMCLUXWWRQFWBQ-UHFFFAOYSA-N	-2	3	283.269	-0.213	40	0		CBABHL
COCc1cc(=O)[n-]c(N2CC[C@@H](C(=O)[O-])C2)n1	ZINC000096516730	351774869	/nfs/dbraw/zinc/77/48/69/351774869.db2.gz	ITFZOYCFKHCQSE-SSDOTTSWSA-N	-2	3	253.258	-0.173	40	0		CBABHL
N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000002391137	169790778	/nfs/dbraw/zinc/79/07/78/169790778.db2.gz	NALWOULWGHTVDA-UWVGGRQHSA-N	-2	3	296.279	-0.694	40	0	endogenous,in-man	CBABHL
O=C([O-])C[C@@H](C[S@](=O)CP(=O)([O-])[O-])C(=O)[O-]	ZINC000005502155	304073525	/nfs/dbraw/zinc/07/35/25/304073525.db2.gz	ZSUMMIONAWKOPK-FOIQGAMDSA-N	-4	3	274.187	-0.954	40	0		CBABHL
O=C([O-])C[C@@H](C[S@@](=O)CP(=O)([O-])[O-])C(=O)[O-]	ZINC000005502153	304073639	/nfs/dbraw/zinc/07/36/39/304073639.db2.gz	ZSUMMIONAWKOPK-LQMFNZFOSA-N	-4	3	274.187	-0.954	40	0		CBABHL
O=C([O-])[C@H]1CN(C/C=C\P(=O)([O-])[O-])CC[NH2+]1	ZINC000072186813	304198313	/nfs/dbraw/zinc/19/83/13/304198313.db2.gz	VZXMZMJSGLFKQI-XZVAZARWSA-N	-2	3	250.191	-0.964	40	0		CBABHL
O=C([O-])c1cnc(NCCN2CCOCC2)[n-]c1=O	ZINC000217673000	544489673	/nfs/dbraw/zinc/48/96/73/544489673.db2.gz	RTVBFJXYVVUROY-UHFFFAOYSA-N	-2	3	268.273	-0.788	40	0		CBABHL
CCc1cc(=O)n2nc(N3CC[C@@H](C(=O)[O-])C3)[n-]c2n1	ZINC000110755413	186320140	/nfs/dbraw/zinc/32/01/40/186320140.db2.gz	GBNYONYVOHXZEB-SSDOTTSWSA-N	-2	3	277.284	-0.109	40	0		CBABHL
O=C([O-])c1cnc(NCCCN2CCOCC2)[n-]c1=O	ZINC000137459727	351922639	/nfs/dbraw/zinc/92/26/39/351922639.db2.gz	FJGORHWTXULVSB-UHFFFAOYSA-N	-2	3	282.300	-0.398	40	0		CBABHL
CCS(=O)(=O)N(C)Cc1ncc(C(=O)[O-])c(=O)[n-]1	ZINC000020134295	171022158	/nfs/dbraw/zinc/02/21/58/171022158.db2.gz	YVDLXNJECJHKJK-UHFFFAOYSA-N	-2	3	275.286	-0.750	40	0		CBABHL
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000001579638	351304065	/nfs/dbraw/zinc/30/40/65/351304065.db2.gz	HWMGTNOVUDIKRE-UWVGGRQHSA-N	-2	3	280.280	-0.400	40	0	endogenous,in-man	CBABHL
O=C([O-])[C@H](Cn1cc(F)c(=O)[n-]c1=O)NC(=O)C1CCC1	ZINC000067896170	351612989	/nfs/dbraw/zinc/61/29/89/351612989.db2.gz	RKBMQCZTSQYRTA-QMMMGPOBSA-N	-2	3	299.258	-0.955	40	0	biogenic,in-vitro	CBABHL
O=P([O-])([O-])CCOCCOCCP(=O)([O-])[O-]	ZINC000096308247	351774809	/nfs/dbraw/zinc/77/48/09/351774809.db2.gz	WFYMNIPZKITWCE-UHFFFAOYSA-N	-4	3	278.134	-0.625	40	0		CBABHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2nccs2)c[nH]1	ZINC000005329138	170086368	/nfs/dbraw/zinc/08/63/68/170086368.db2.gz	PPDCVSHRJYNECO-UHFFFAOYSA-N	-2	3	274.283	-0.680	40	0		CBABHL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]CCO)c1	ZINC000035598657	172287656	/nfs/dbraw/zinc/28/76/56/172287656.db2.gz	ICFRGBCRJZTBFI-UHFFFAOYSA-N	-2	3	263.246	-0.206	40	0		CBABHL
N[C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027731561	544418136	/nfs/dbraw/zinc/41/81/36/544418136.db2.gz	NALWOULWGHTVDA-ZJUUUORDSA-N	-2	3	296.279	-0.694	40	0	endogenous,in-man	CBABHL
CCc1cc(=O)n2nc(N3CC[C@H](C(=O)[O-])C3)[n-]c2n1	ZINC000110755409	186320025	/nfs/dbraw/zinc/32/00/25/186320025.db2.gz	GBNYONYVOHXZEB-ZETCQYMHSA-N	-2	3	277.284	-0.109	40	0		CBABHL
COP(=O)(OC)Oc1c([O-])[nH]c(=O)[n-]c1=O	ZINC000001680554	351305881	/nfs/dbraw/zinc/30/58/81/351305881.db2.gz	HVRCJMKUAYWIKC-UHFFFAOYSA-N	-2	3	252.119	-0.862	40	0		CBABHL
COc1cc(C(=O)NCC(=O)NCC(=O)[O-])ccc1[O-]	ZINC000002689475	351310246	/nfs/dbraw/zinc/31/02/46/351310246.db2.gz	IMMBBYGNPLYINH-UHFFFAOYSA-N	-2	3	282.252	-0.669	40	0		CBABHL
Cc1csc([N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)n1	ZINC000005329140	170086324	/nfs/dbraw/zinc/08/63/24/170086324.db2.gz	HJMLBFUWPFZFQM-UHFFFAOYSA-N	-2	3	288.310	-0.371	40	0		CBABHL
O=C([O-])C[N-]S(=O)(=O)c1cccc2nonc21	ZINC000096529738	419472076	/nfs/dbraw/zinc/47/20/76/419472076.db2.gz	WAWICIZRFACQHG-UHFFFAOYSA-N	-2	3	257.227	-0.414	40	0		CBABHL
O=C([O-])CN1CC[C@@H](n2cc(Cl)c(=O)[n-]c2=O)C1=O	ZINC000663220121	419830034	/nfs/dbraw/zinc/83/00/34/419830034.db2.gz	NSBQEMNZBBZACV-ZCFIWIBFSA-N	-2	3	287.659	-0.540	40	0		CBABHL
Cc1cc(=O)[n-]c(-n2[n-]c(=O)c3cccnc3c2=O)n1	ZINC000016283998	301371284	/nfs/dbraw/zinc/37/12/84/301371284.db2.gz	IACLBEGXZRSLEL-UHFFFAOYSA-N	-2	3	271.236	-0.122	40	0		CBABHL
N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000001579640	351303925	/nfs/dbraw/zinc/30/39/25/351303925.db2.gz	HWMGTNOVUDIKRE-VHSXEESVSA-N	-2	3	280.280	-0.400	40	0	endogenous,in-man	CBABHL
Cc1cc(=O)n2nc(N3CC[C@@H](C(=O)[O-])C3)[n-]c2n1	ZINC000096516065	351774888	/nfs/dbraw/zinc/77/48/88/351774888.db2.gz	RXDMPFWYAHLNLG-SSDOTTSWSA-N	-2	3	263.257	-0.363	40	0		CBABHL
O=C([O-])C[C@H](C[S@](=O)CP(=O)([O-])[O-])C(=O)[O-]	ZINC000005502262	304081564	/nfs/dbraw/zinc/08/15/64/304081564.db2.gz	ZSUMMIONAWKOPK-SOQXXWAFSA-N	-4	3	274.187	-0.954	40	0		CBABHL
N[C@@]1(C(=O)[O-])CCc2cc(P(=O)([O-])[O-])ccc21	ZINC000028223592	544418195	/nfs/dbraw/zinc/41/81/95/544418195.db2.gz	ZNQZXIHSJUDIKL-JTQLQIEISA-N	-3	3	257.182	-0.326	40	0	in-vitro	CBABHL
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002384845	351308291	/nfs/dbraw/zinc/30/82/91/351308291.db2.gz	KTGFOCFYOZQVRJ-ZKWXMUAHSA-N	-2	3	260.290	-0.206	40	0	endogenous,in-man	CBABHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-][C@H]2C[C@H]3CC[C@@H]2C3)c[nH]1	ZINC000096295190	351775142	/nfs/dbraw/zinc/77/51/42/351775142.db2.gz	SUHHURMWVNVDQO-RNJXMRFFSA-N	-2	3	285.325	-0.470	40	0		CBABHL
O=C([O-])CN1CCO[C@@H](CCc2cc(=O)[n-]cn2)C1	ZINC000257287835	190026657	/nfs/dbraw/zinc/02/66/57/190026657.db2.gz	PRRTUOPXNWHJMJ-JTQLQIEISA-N	-2	3	267.285	-0.100	40	0		CBABHL
O=C([O-])CN1CC[C@H](n2cc(Cl)c(=O)[n-]c2=O)C1=O	ZINC000663220116	419830923	/nfs/dbraw/zinc/83/09/23/419830923.db2.gz	NSBQEMNZBBZACV-LURJTMIESA-N	-2	3	287.659	-0.540	40	0		CBABHL
Cc1cc(=O)[n-]c(-n2[n-]c(=O)c3ncccc3c2=O)n1	ZINC000016284013	301371245	/nfs/dbraw/zinc/37/12/45/301371245.db2.gz	FXYKULFAASNTEK-UHFFFAOYSA-N	-2	3	271.236	-0.122	40	0		CBABHL
NC(=O)C1CCN(c2ncc(C(=O)[O-])c(=O)[n-]2)CC1	ZINC000217673846	303239914	/nfs/dbraw/zinc/23/99/14/303239914.db2.gz	FYXWXAWCVPOEFS-UHFFFAOYSA-N	-2	3	266.257	-0.830	40	0		CBABHL
Cc1[n-]n(-c2nc3c(c(=O)[n-]2)CCC3)c(=O)c1CCO	ZINC000102965375	185800920	/nfs/dbraw/zinc/80/09/20/185800920.db2.gz	ZWYHVQQAHYHZGH-UHFFFAOYSA-N	-2	3	276.296	-0.007	40	0		CBABHL
CCN(Cc1ncc(C(=O)[O-])c(=O)[n-]1)S(=O)(=O)CC	ZINC000020134301	171021835	/nfs/dbraw/zinc/02/18/35/171021835.db2.gz	PNNHIADSMJPMDR-UHFFFAOYSA-N	-2	3	289.313	-0.360	40	0		CBABHL
CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000002556602	351309025	/nfs/dbraw/zinc/30/90/25/351309025.db2.gz	SXGAGTVDWKQYCX-BQBZGAKWSA-N	-2	3	278.330	-0.499	40	0	endogenous,in-man	CBABHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-][C@@H]2C[C@H]3CC[C@@H]2C3)c[nH]1	ZINC000096295189	351774705	/nfs/dbraw/zinc/77/47/05/351774705.db2.gz	SUHHURMWVNVDQO-XLPZGREQSA-N	-2	3	285.325	-0.470	40	0		CBABHL
N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027731568	544417917	/nfs/dbraw/zinc/41/79/17/544417917.db2.gz	NALWOULWGHTVDA-VHSXEESVSA-N	-2	3	296.279	-0.694	40	0	endogenous,in-man	CBABHL
N[C@@H](CNC(=O)c1cc2ccc([O-])cc2oc1=O)C(=O)[O-]	ZINC000585090176	570250676	/nfs/dbraw/zinc/25/06/76/570250676.db2.gz	CXHGZENYYVZNDO-VIFPVBQESA-N	-2	3	292.247	-0.360	40	0		CBABHL
N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000001579641	351303975	/nfs/dbraw/zinc/30/39/75/351303975.db2.gz	HWMGTNOVUDIKRE-NXEZZACHSA-N	-2	3	280.280	-0.400	40	0	endogenous,in-man	CBABHL
[O-]c1csc(NCCNc2nc([O-])cs2)n1	ZINC000001701172	351306087	/nfs/dbraw/zinc/30/60/87/351306087.db2.gz	ACDCZYKHYCBSNR-UHFFFAOYSA-N	-2	3	258.328	-0.576	40	0		CBABHL
O=C([O-])c1cnc(CN2C(=O)CCC2=O)[n-]c1=O	ZINC000223178994	372873277	/nfs/dbraw/zinc/87/32/77/372873277.db2.gz	GNRBSEGBQGLJLP-UHFFFAOYSA-N	-2	3	251.198	-0.883	40	0		CBABHL
CCN1CCN(c2ncc(C(=O)[O-])c(=O)[n-]2)CC1	ZINC000217673531	285340044	/nfs/dbraw/zinc/34/00/44/285340044.db2.gz	BRVQKWCCVBCXSC-UHFFFAOYSA-N	-2	3	252.274	-0.390	40	0		CBABHL
O=C([O-])[C@H]1CN(C/C=C/P(=O)([O-])[O-])CC[NH2+]1	ZINC000022441635	171387451	/nfs/dbraw/zinc/38/74/51/171387451.db2.gz	VZXMZMJSGLFKQI-ABVWVHJUSA-N	-2	3	250.191	-0.964	40	0	in-man	CBABHL
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002384848	279177626	/nfs/dbraw/zinc/17/76/26/279177626.db2.gz	NFNVDJGXRFEYTK-YUMQZZPRSA-N	-2	3	260.290	-0.206	40	0	endogenous,in-man	CBABHL
Cc1cc(=O)[n-]c(-n2[n-]c(=O)c3nccnc3c2=O)n1	ZINC000016283995	301371212	/nfs/dbraw/zinc/37/12/12/301371212.db2.gz	RHFOOWVKVNWANJ-UHFFFAOYSA-N	-2	3	272.224	-0.727	40	0		CBABHL
CSCC[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000002384835	351307896	/nfs/dbraw/zinc/30/78/96/351307896.db2.gz	QTZXSYBVOSXBEJ-WDSKDSINSA-N	-2	3	264.303	-0.889	40	0	endogenous,in-man	CBABHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]Cc2ccco2)c[nH]1	ZINC000005187530	170074883	/nfs/dbraw/zinc/07/48/83/170074883.db2.gz	BMWITKGDULNHAK-UHFFFAOYSA-N	-2	3	271.254	-0.865	40	0		CBABHL
O=c1cc([O-])nc(NNC(=S)Nc2ccccc2)[n-]1	ZINC000006816313	170246224	/nfs/dbraw/zinc/24/62/24/170246224.db2.gz	IIODNDCLPXFVCV-UHFFFAOYSA-N	-2	3	277.309	-0.120	40	0		CBABHL
O=C([O-])CC[N-]S(=O)(=O)c1cccc2nonc21	ZINC000002927898	351311678	/nfs/dbraw/zinc/31/16/78/351311678.db2.gz	HPTFNLACMVDWRF-UHFFFAOYSA-N	-2	3	271.254	-0.024	40	0		CBABHL
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1nccs1	ZINC000003159478	351313128	/nfs/dbraw/zinc/31/31/28/351313128.db2.gz	UAXQHNRBOAOYLT-UHFFFAOYSA-N	-2	3	288.310	-0.371	40	0		CBABHL
COCc1cc(=O)[n-]c(N2CC[C@H](C(=O)[O-])C2)n1	ZINC000096516727	351775178	/nfs/dbraw/zinc/77/51/78/351775178.db2.gz	ITFZOYCFKHCQSE-ZETCQYMHSA-N	-2	3	253.258	-0.173	40	0		CBABHL
N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000001579639	351303832	/nfs/dbraw/zinc/30/38/32/351303832.db2.gz	HWMGTNOVUDIKRE-ZJUUUORDSA-N	-2	3	280.280	-0.400	40	0	endogenous,in-man	CBABHL
Cc1nc(CN(C)S(C)(=O)=O)[n-]c(=O)c1CC(=O)[O-]	ZINC000223179089	372874473	/nfs/dbraw/zinc/87/44/73/372874473.db2.gz	WEZIJJQYOXLZPK-UHFFFAOYSA-N	-2	3	289.313	-0.903	40	0		CBABHL
N[C@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027731575	544418070	/nfs/dbraw/zinc/41/80/70/544418070.db2.gz	NALWOULWGHTVDA-NXEZZACHSA-N	-2	3	296.279	-0.694	40	0	endogenous,in-man	CBABHL
N[C@H](CNC(=O)c1cc2ccc([O-])cc2oc1=O)C(=O)[O-]	ZINC000585090175	570250635	/nfs/dbraw/zinc/25/06/35/570250635.db2.gz	CXHGZENYYVZNDO-SECBINFHSA-N	-2	3	292.247	-0.360	40	0		CBABHL
CCN(Cc1ncc(C(=O)[O-])c(=O)[n-]1)S(C)(=O)=O	ZINC000020134292	171021893	/nfs/dbraw/zinc/02/18/93/171021893.db2.gz	ZEAHUGQUVARKKJ-UHFFFAOYSA-N	-2	3	275.286	-0.750	40	0		CBABHL
Cc1cc(=O)n2nc(N3CC[C@H](C(=O)[O-])C3)[n-]c2n1	ZINC000096516064	351775098	/nfs/dbraw/zinc/77/50/98/351775098.db2.gz	RXDMPFWYAHLNLG-ZETCQYMHSA-N	-2	3	263.257	-0.363	40	0		CBABHL
N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000002564475	372753513	/nfs/dbraw/zinc/75/35/13/372753513.db2.gz	KDGAYJIGGCDHPH-UWVGGRQHSA-N	-2	3	280.280	-0.400	40	0	endogenous,in-man	CBABHL
O=C([O-])CN1CCO[C@H](CCc2cc(=O)[n-]cn2)C1	ZINC000257287836	190027073	/nfs/dbraw/zinc/02/70/73/190027073.db2.gz	PRRTUOPXNWHJMJ-SNVBAGLBSA-N	-2	3	267.285	-0.100	40	0		CBABHL
Nc1cc(S(=O)(=O)CCOS(=O)(=O)[O-])ccc1[O-]	ZINC000002540000	351309014	/nfs/dbraw/zinc/30/90/14/351309014.db2.gz	SLLSIPBBZZFAKY-UHFFFAOYSA-N	-2	3	297.310	-0.433	40	0		CBABHL
O=C([O-])CNC(=O)CNC(=O)c1ccccc1[O-]	ZINC000002689481	351309949	/nfs/dbraw/zinc/30/99/49/351309949.db2.gz	YTOBMCBKPPVZEJ-UHFFFAOYSA-N	-2	3	252.226	-0.677	40	0		CBABHL
O=C([O-])C[C@H](C[S@@](=O)CP(=O)([O-])[O-])C(=O)[O-]	ZINC000005502260	304081399	/nfs/dbraw/zinc/08/13/99/304081399.db2.gz	ZSUMMIONAWKOPK-ONLIEAOESA-N	-4	3	274.187	-0.954	40	0		CBABHL