smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-][C@H]1CCS(=O)(=O)C1	ZINC000012372057	372776124	/nfs/dbraw/zinc/77/61/24/372776124.db2.gz	GFKRLCLPXIYTCN-LURJTMIESA-N	-1	1	323.352	-2.163	50	0		DAAAMM
CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)CCc1nnc(N)[n-]c1=O	ZINC000223859575	373086569	/nfs/dbraw/zinc/08/65/69/373086569.db2.gz	JEQFFUYPTQDWNB-UYZPKGHCSA-N	-1	1	322.369	-1.487	50	0		DAAAMM
CO[C@H]1COC[C@@H]1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000289509203	131392512	/nfs/dbraw/zinc/39/25/12/131392512.db2.gz	KQVLUVKRHLVGIU-YUMQZZPRSA-N	-1	1	319.339	-2.224	50	0		DAAAMM
O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)NN1CC(=O)[N-]C1=O	ZINC000047428942	409369910	/nfs/dbraw/zinc/36/99/10/409369910.db2.gz	QKSHLKLDQFFNGG-UHFFFAOYSA-N	-1	1	317.261	-1.727	50	0		DAAAMM
Nc1nc2c([nH]c(=S)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[n-]1	ZINC000027408802	527559275	/nfs/dbraw/zinc/55/92/75/527559275.db2.gz	KZELNMSPWPFAEB-SAFLGMAISA-N	-1	1	315.311	-2.024	50	0		DAAAMM
C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000005706857	181274939	/nfs/dbraw/zinc/27/49/39/181274939.db2.gz	NXVQLROTKQDHIA-LURJTMIESA-N	-1	1	317.302	-4.117	50	0		DAAAMM
CNc1ncc(C(=O)N2CCN(CC(=O)[O-])C[C@H](O)C2)cn1	ZINC000097619722	372846540	/nfs/dbraw/zinc/84/65/40/372846540.db2.gz	YPQAYGIOHKFSLR-JTQLQIEISA-N	-1	1	309.326	-1.278	50	0		DAAAMM
O=S(=O)([O-])CCN1CCC[N@@H+](CCS(=O)(=O)[O-])CC1	ZINC000019594730	182133078	/nfs/dbraw/zinc/13/30/78/182133078.db2.gz	QZTMPPUJIVQNKS-UHFFFAOYSA-N	-1	1	316.401	-1.230	50	0	in-vitro	DAAAMM
Nc1cc(=O)[n-]c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1	ZINC000009477355	373737051	/nfs/dbraw/zinc/73/70/51/373737051.db2.gz	UEDHZSSMUUCBTQ-ZCFIWIBFSA-N	-1	1	318.380	-1.253	50	0		DAAAMM
CC(C)C[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)[O-]	ZINC000001576021	279184472	/nfs/dbraw/zinc/18/44/72/279184472.db2.gz	OTEWWRBKGONZBW-QMMMGPOBSA-N	-1	1	302.331	-2.207	50	0		DAAAMM
CN(C[C@H](O)COCCCN1CCOCC1)S(=O)(=O)[O-]	ZINC000022205850	662370174	/nfs/dbraw/zinc/37/01/74/662370174.db2.gz	ROJIGBRRBLQBHY-NSHDSACASA-N	-1	1	312.388	-1.179	50	0		DAAAMM
CC(C)=CCN1CCNC(=O)[C@@H]1CC(=O)NCc1nn[n-]n1	ZINC000072128142	678855473	/nfs/dbraw/zinc/85/54/73/678855473.db2.gz	FHCOGYMIJNTWRJ-JTQLQIEISA-N	-1	1	307.358	-1.027	50	0		DAAAMM
CC(C)=CCN1CCNC(=O)[C@H]1CC(=O)NCc1nn[n-]n1	ZINC000072128143	678855514	/nfs/dbraw/zinc/85/55/14/678855514.db2.gz	FHCOGYMIJNTWRJ-SNVBAGLBSA-N	-1	1	307.358	-1.027	50	0		DAAAMM
Cn1cc(S(=O)(=O)[N-]Cc2ccncc2)c(=O)n(C)c1=O	ZINC000004271550	181091044	/nfs/dbraw/zinc/09/10/44/181091044.db2.gz	DMIOZRNXCGCVRU-UHFFFAOYSA-N	-1	1	310.335	-1.043	50	0		DAAAMM
NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	ZINC000004545906	181123192	/nfs/dbraw/zinc/12/31/92/181123192.db2.gz	MXHCPCSDRGLRER-UHFFFAOYSA-N	-1	1	303.275	-4.506	50	0	in-vitro	DAAAMM
CN1CCN2CCN(C(=O)Cc3cc(=O)[n-][nH]c3=O)C[C@H]2C1=O	ZINC000067604262	372823807	/nfs/dbraw/zinc/82/38/07/372823807.db2.gz	ZUHJHUROWDCCML-JTQLQIEISA-N	-1	1	321.337	-1.997	50	0		DAAAMM
C[C@H]1C[N@@H+](C)C[C@H]1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000257366387	372865641	/nfs/dbraw/zinc/86/56/41/372865641.db2.gz	VTEAYDYKYVETHO-DTWKUNHWSA-N	-1	1	316.383	-1.688	50	0		DAAAMM
CCOCCC[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000015324884	373611825	/nfs/dbraw/zinc/61/18/25/373611825.db2.gz	NSRJOXREAMGKKX-UHFFFAOYSA-N	-1	1	305.356	-1.211	50	0		DAAAMM
Cn1c2[n-]c(-[n+]3cccc(C(=O)[O-])c3)nc2c(=O)n(C)c1=O	ZINC000001498451	664489251	/nfs/dbraw/zinc/48/92/51/664489251.db2.gz	OSWGOGXTNXGMAA-UHFFFAOYSA-O	-1	1	302.270	-1.065	50	0		DAAAMM
Cn1c(SCc2nn[n-]n2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000004396149	181106626	/nfs/dbraw/zinc/10/66/26/181106626.db2.gz	ZCWKNFRDBQAPJO-UHFFFAOYSA-N	-1	1	308.327	-1.224	50	0		DAAAMM
NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000002522686	372764676	/nfs/dbraw/zinc/76/46/76/372764676.db2.gz	GGAPHLIUUTVYMX-QWRGUYRKSA-N	-1	1	309.322	-1.766	50	0		DAAAMM
C1CN(c2nc(-c3nn[n-]n3)nc(N3CCOCC3)n2)CCO1	ZINC000000054542	372834001	/nfs/dbraw/zinc/83/40/01/372834001.db2.gz	JMOWLYRXMHWJFI-UHFFFAOYSA-N	-1	1	319.329	-1.275	50	0		DAAAMM
CC(=O)N[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)Cc1cc(=O)[n-][nH]c1=O	ZINC000219931663	373075355	/nfs/dbraw/zinc/07/53/55/373075355.db2.gz	UHILXNDXFMMKNO-GHORINQJSA-N	-1	1	322.321	-1.986	50	0		DAAAMM
C[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000017127933	182076353	/nfs/dbraw/zinc/07/63/53/182076353.db2.gz	NXVQLROTKQDHIA-ZCFIWIBFSA-N	-1	1	317.302	-4.117	50	0		DAAAMM
COC(C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)OC	ZINC000004337661	181099571	/nfs/dbraw/zinc/09/95/71/181099571.db2.gz	XOUDAJNSXUVIPS-UHFFFAOYSA-N	-1	1	307.328	-2.019	50	0		DAAAMM
NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000004544894	181122334	/nfs/dbraw/zinc/12/23/34/181122334.db2.gz	GGAPHLIUUTVYMX-MNOVXSKESA-N	-1	1	309.322	-1.766	50	0		DAAAMM
NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000004544895	181122577	/nfs/dbraw/zinc/12/25/77/181122577.db2.gz	GGAPHLIUUTVYMX-WDEREUQCSA-N	-1	1	309.322	-1.766	50	0		DAAAMM
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC[P@](C)(=O)[O-])C(=O)[O-]	ZINC000001530428	299223196	/nfs/dbraw/zinc/22/31/96/299223196.db2.gz	GINJFDRNADDBIN-FXQIFTODSA-N	-1	1	323.286	-1.302	50	0	biogenic,in-vitro	DAAAMM
Nc1nc2c([nH]c(=S)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000012658357	372776502	/nfs/dbraw/zinc/77/65/02/372776502.db2.gz	KZELNMSPWPFAEB-UMMCILCDSA-N	-1	1	315.311	-2.024	50	0	biogenic	DAAAMM
COCCN1C(=O)C(=CNCCNC(C)=O)C(=O)[N-]C1=S	ZINC000006905323	373391845	/nfs/dbraw/zinc/39/18/45/373391845.db2.gz	ROZRPQANSBGUIO-CLFYSBASSA-N	-1	1	314.367	-1.514	50	0		DAAAMM
COCCN1C(=O)C(=CNCC(OC)OC)C(=O)[N-]C1=S	ZINC000006908263	373392061	/nfs/dbraw/zinc/39/20/61/373392061.db2.gz	WDHDECDRRIAECL-VURMDHGXSA-N	-1	1	317.367	-1.032	50	0		DAAAMM
Cn1c(N)c(C(=O)CSc2nccc(=O)[n-]2)c(=O)n(C)c1=O	ZINC000006995398	373393683	/nfs/dbraw/zinc/39/36/83/373393683.db2.gz	ITQADQCDOYLDKN-UHFFFAOYSA-N	-1	1	323.334	-1.276	50	0		DAAAMM
O=C([O-])CNc1nc(NCC(=O)[O-])[nH+]c(N2CCOCC2)n1	ZINC000002316003	373631377	/nfs/dbraw/zinc/63/13/77/373631377.db2.gz	ORNNLKQXCUZNBW-UHFFFAOYSA-N	-1	1	312.286	-1.299	50	0		DAAAMM
Nc1cc(=O)[n-]c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)n1	ZINC000009477356	373738324	/nfs/dbraw/zinc/73/83/24/373738324.db2.gz	UEDHZSSMUUCBTQ-LURJTMIESA-N	-1	1	318.380	-1.253	50	0		DAAAMM
CN(C[C@@H](O)COCCCN1CCOCC1)S(=O)(=O)[O-]	ZINC000022205847	662369905	/nfs/dbraw/zinc/36/99/05/662369905.db2.gz	ROJIGBRRBLQBHY-LLVKDONJSA-N	-1	1	312.388	-1.179	50	0		DAAAMM
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1nnn[n-]1	ZINC000008715397	372771256	/nfs/dbraw/zinc/77/12/56/372771256.db2.gz	MKEKCUMPNNKUPX-UHFFFAOYSA-N	-1	1	308.279	-1.017	50	0		DAAAMM
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1nn[n-]n1	ZINC000008715397	372771260	/nfs/dbraw/zinc/77/12/60/372771260.db2.gz	MKEKCUMPNNKUPX-UHFFFAOYSA-N	-1	1	308.279	-1.017	50	0		DAAAMM
CN1CCN2CCN(C(=O)Cc3cc(=O)[n-][nH]c3=O)C[C@@H]2C1=O	ZINC000067604261	372824861	/nfs/dbraw/zinc/82/48/61/372824861.db2.gz	ZUHJHUROWDCCML-SNVBAGLBSA-N	-1	1	321.337	-1.997	50	0		DAAAMM
CNC(=O)CNC=C1C(=O)[N-]C(=S)N(CCOC)C1=O	ZINC000006908215	373068957	/nfs/dbraw/zinc/06/89/57/373068957.db2.gz	ICTDLPJVLGFSOI-ALCCZGGFSA-N	-1	1	300.340	-1.904	50	0		DAAAMM
Nc1nc2c([nH]c(=S)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000012362053	373077021	/nfs/dbraw/zinc/07/70/21/373077021.db2.gz	KZELNMSPWPFAEB-VCAJRUBLSA-N	-1	1	315.311	-2.024	50	0		DAAAMM
Nc1nc2c([nH]c(=S)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000017353548	373461351	/nfs/dbraw/zinc/46/13/51/373461351.db2.gz	KZELNMSPWPFAEB-AJFJRRQVSA-N	-1	1	315.311	-2.024	50	0		DAAAMM
CN1CCN(Cc2c(C(=O)[O-])nnn2-c2nonc2N)CC1	ZINC000019848562	545643159	/nfs/dbraw/zinc/64/31/59/545643159.db2.gz	HYBVJMAOLOIEGS-UHFFFAOYSA-N	-1	1	308.302	-1.322	50	0		DAAAMM
Nc1nc2c([nH]c(=S)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000002522476	180931739	/nfs/dbraw/zinc/93/17/39/180931739.db2.gz	KZELNMSPWPFAEB-SFOZADRHSA-N	-1	1	315.311	-2.024	50	0		DAAAMM
Nc1nc(N)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[n-]1	ZINC000004097589	181072430	/nfs/dbraw/zinc/07/24/30/181072430.db2.gz	KGNGTSCIQCLKEH-SYCVNHKBSA-N	-1	1	304.259	-3.887	50	0	biogenic,in-vitro	DAAAMM
Cn1cc(S(=O)(=O)[N-]Cc2ccccn2)c(=O)n(C)c1=O	ZINC000004271548	181090822	/nfs/dbraw/zinc/09/08/22/181090822.db2.gz	SDUVNBQKKRLJCY-UHFFFAOYSA-N	-1	1	310.335	-1.043	50	0		DAAAMM
CNS(=O)(=O)c1ccc(C(=O)NN2CC(=O)[N-]C2=O)cc1	ZINC000030687260	372786713	/nfs/dbraw/zinc/78/67/13/372786713.db2.gz	RRUBHFFYIICYIJ-UHFFFAOYSA-N	-1	1	312.307	-1.209	50	0		DAAAMM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]CCCn1ccnc1	ZINC000033327161	372839443	/nfs/dbraw/zinc/83/94/43/372839443.db2.gz	PKIMJCBHKMFGEV-UHFFFAOYSA-N	-1	1	313.339	-1.063	50	0		DAAAMM
NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000004544897	181122681	/nfs/dbraw/zinc/12/26/81/181122681.db2.gz	GGAPHLIUUTVYMX-GHMZBOCLSA-N	-1	1	309.322	-1.766	50	0		DAAAMM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-][C@@H]1CCS(=O)(=O)C1	ZINC000012372056	372777845	/nfs/dbraw/zinc/77/78/45/372777845.db2.gz	GFKRLCLPXIYTCN-ZCFIWIBFSA-N	-1	1	323.352	-2.163	50	0		DAAAMM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]CCN1CCOCC1	ZINC000013582032	372809593	/nfs/dbraw/zinc/80/95/93/372809593.db2.gz	CWBZRZHCILPDHT-UHFFFAOYSA-N	-1	1	318.355	-2.018	50	0		DAAAMM
CNc1ncc(C(=O)N2CCN(CC(=O)[O-])C[C@@H](O)C2)cn1	ZINC000097619724	372846227	/nfs/dbraw/zinc/84/62/27/372846227.db2.gz	YPQAYGIOHKFSLR-SNVBAGLBSA-N	-1	1	309.326	-1.278	50	0		DAAAMM
Nc1nc2c([nH]c(=S)n2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000012362054	373077002	/nfs/dbraw/zinc/07/70/02/373077002.db2.gz	KZELNMSPWPFAEB-REZRJACNSA-N	-1	1	315.311	-2.024	50	0		DAAAMM