smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)OC[C@@H]1O[C@H](n2cc(Br)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000002244197	569213749	/nfs/dbraw/zinc/21/37/49/569213749.db2.gz	OVWGEZUVGHETAU-MNXVOIDGSA-N	-1	3	449.210	-0.377	50	0		IBAAHM
CN(C(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1)[C@H]1CCS(=O)(=O)C1	ZINC000003426396	562935653	/nfs/dbraw/zinc/93/56/53/562935653.db2.gz	GEWMLWWJEFQAKL-VSGCLNPGSA-N	-1	3	430.504	-0.235	50	0		IBAAHM
CN(C(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1)[C@@H]1CCS(=O)(=O)C1	ZINC000003426397	562935624	/nfs/dbraw/zinc/93/56/24/562935624.db2.gz	GEWMLWWJEFQAKL-JOZWUWCOSA-N	-1	3	430.504	-0.235	50	0		IBAAHM
CC(=O)OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C[C@@H]1OC(C)=O	ZINC000003861761	555949314	/nfs/dbraw/zinc/94/93/14/555949314.db2.gz	LVDYIZDWXVFTQG-HBNTYKKESA-N	-1	3	438.174	-0.077	50	0		IBAAHM
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c21	ZINC000004097895	565087187	/nfs/dbraw/zinc/08/71/87/565087187.db2.gz	DLIKSSGEMUFQOK-SFTVRKLSSA-N	-1	3	434.397	-0.017	50	0	biogenic,in-vitro	IBAAHM
COC(CNC(=O)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1[O-])OC	ZINC000006296579	562946623	/nfs/dbraw/zinc/94/66/23/562946623.db2.gz	NWAADAOARKXBRL-UHFFFAOYSA-N	-1	3	425.463	-0.102	50	0		IBAAHM
COCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2CSCC2=O)c(=O)[n-]c1=O	ZINC000009222580	569512790	/nfs/dbraw/zinc/51/27/90/569512790.db2.gz	DXIMMMBXVKXEQF-UHFFFAOYSA-N	-1	3	433.490	-0.169	50	0		IBAAHM
CCn1cc(C(=O)NCC(=O)Nc2c[nH]c(=O)[n-]c2=O)c(=O)c2cc3c(cc21)OCO3	ZINC000009341036	569523913	/nfs/dbraw/zinc/52/39/13/569523913.db2.gz	PDMVZFVGLNXUFT-UHFFFAOYSA-N	-1	3	427.373	-0.505	50	0		IBAAHM
CCn1cc(C(=O)N[C@@H](C)C(=O)Nc2c[nH]c(=O)[n-]c2=O)c(=O)c2cc3c(cc21)OCO3	ZINC000009341321	569523928	/nfs/dbraw/zinc/52/39/28/569523928.db2.gz	GHACEMZWWOOPQH-VIFPVBQESA-N	-1	3	441.400	-0.116	50	0		IBAAHM
NS(=O)(=O)c1cccc(NC(=O)COC(=O)C[N-]S(=O)(=O)c2ccccc2F)c1	ZINC000009585103	569549517	/nfs/dbraw/zinc/54/95/17/569549517.db2.gz	MNJWRTNCDJOSOV-UHFFFAOYSA-N	-1	3	445.450	-0.067	50	0		IBAAHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)CC[C@H]3NC(=O)[N-]C3=O)CC2)cc1OC	ZINC000009711801	569562062	/nfs/dbraw/zinc/56/20/62/569562062.db2.gz	PITBLVLZLJZSGK-CYBMUJFWSA-N	-1	3	440.478	-0.475	50	0		IBAAHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)CC[C@@H]3NC(=O)[N-]C3=O)CC2)cc1OC	ZINC000009711802	569562068	/nfs/dbraw/zinc/56/20/68/569562068.db2.gz	PITBLVLZLJZSGK-ZDUSSCGKSA-N	-1	3	440.478	-0.475	50	0		IBAAHM
Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000010022421	569299202	/nfs/dbraw/zinc/29/92/02/569299202.db2.gz	LDCYTZBNGSVWRO-RZIFZGNASA-N	-1	3	430.504	-0.268	50	0		IBAAHM
Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1	ZINC000010022423	569299200	/nfs/dbraw/zinc/29/92/00/569299200.db2.gz	LDCYTZBNGSVWRO-PPYMECGQSA-N	-1	3	430.504	-0.268	50	0		IBAAHM
Cc1cccc(OCC(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(=O)[n-]2)c1	ZINC000011582583	557204554	/nfs/dbraw/zinc/20/45/54/557204554.db2.gz	LUIIRNXKBAXCIH-ZKRNXSKHSA-N	-1	3	431.405	-0.943	50	0		IBAAHM
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1	ZINC000015680597	568806340	/nfs/dbraw/zinc/80/63/40/568806340.db2.gz	HMMSCNOIZNUAAT-UHFFFAOYSA-N	-1	3	444.473	-0.092	50	0		IBAAHM
O=c1[n-]cnc2c1nc(N1CCN(Cc3ccccc3)CC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000019926700	557498807	/nfs/dbraw/zinc/49/88/07/557498807.db2.gz	WAHZEOJIQHNDJX-WVSUBDOOSA-N	-1	3	442.476	-0.947	50	0		IBAAHM
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccco3)n[nH]2)CC1	ZINC000020532908	525402166	/nfs/dbraw/zinc/40/21/66/525402166.db2.gz	NHKROJUQDVTVII-UHFFFAOYSA-N	-1	3	434.434	-0.499	50	0		IBAAHM
COC(CNC(=O)c1cnc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2c1[O-])OC	ZINC000020754050	522534956	/nfs/dbraw/zinc/53/49/56/522534956.db2.gz	CMULGEGSXUISEJ-UHFFFAOYSA-N	-1	3	438.506	-0.187	50	0		IBAAHM
C[C@@H](NC(=O)Cn1cc(Br)c(=O)[n-]c1=O)c1ccc(S(N)(=O)=O)cc1	ZINC000023674348	557105393	/nfs/dbraw/zinc/10/53/93/557105393.db2.gz	LTFWVCTUAKRBFP-MRVPVSSYSA-N	-1	3	431.268	-0.176	50	0		IBAAHM
C[C@H](NC(=O)Cn1cc(Br)c(=O)[n-]c1=O)c1ccc(S(N)(=O)=O)cc1	ZINC000023674352	557105436	/nfs/dbraw/zinc/10/54/36/557105436.db2.gz	LTFWVCTUAKRBFP-QMMMGPOBSA-N	-1	3	431.268	-0.176	50	0		IBAAHM
CC(=O)OC[C@@H]1O[C@H](n2cc(Br)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000027519910	569218214	/nfs/dbraw/zinc/21/82/14/569218214.db2.gz	OVWGEZUVGHETAU-OPDFLTKYSA-N	-1	3	449.210	-0.377	50	0		IBAAHM
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCc2ccc(O)cc2)C1	ZINC000031809786	569457643	/nfs/dbraw/zinc/45/76/43/569457643.db2.gz	ZPHPURRGINLJNU-CQSZACIVSA-N	-1	3	436.490	-0.163	50	0		IBAAHM
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccc(O)cc2)C1	ZINC000031809791	569457645	/nfs/dbraw/zinc/45/76/45/569457645.db2.gz	ZPHPURRGINLJNU-AWEZNQCLSA-N	-1	3	436.490	-0.163	50	0		IBAAHM
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NC[C@@H](O)c2ccccc2)C1	ZINC000031811082	569457698	/nfs/dbraw/zinc/45/76/98/569457698.db2.gz	XECQTJRHNMVTQF-HUUCEWRRSA-N	-1	3	436.490	-0.378	50	0		IBAAHM
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NC[C@@H](O)c2ccccc2)C1	ZINC000031811086	569457658	/nfs/dbraw/zinc/45/76/58/569457658.db2.gz	XECQTJRHNMVTQF-LSDHHAIUSA-N	-1	3	436.490	-0.378	50	0		IBAAHM
O=C(Cn1cc(Br)c(=O)[n-]c1=O)Nc1cccc(CN2C(=O)CNC2=O)c1	ZINC000032373213	569461459	/nfs/dbraw/zinc/46/14/59/569461459.db2.gz	CAWLBWOVECIYFM-UHFFFAOYSA-N	-1	3	436.222	-0.010	50	0		IBAAHM
COCCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c([C@@]2(C)NC(=O)[N-]C2=O)c1	ZINC000032927790	556656605	/nfs/dbraw/zinc/65/66/05/556656605.db2.gz	UMZDWFRFOYYCHP-QGZVFWFLSA-N	-1	3	428.467	-0.867	50	0		IBAAHM
COCCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c([C@]2(C)NC(=O)[N-]C2=O)c1	ZINC000032927792	556656570	/nfs/dbraw/zinc/65/65/70/556656570.db2.gz	UMZDWFRFOYYCHP-KRWDZBQOSA-N	-1	3	428.467	-0.867	50	0		IBAAHM
CN(C)CCNC(=O)CN1CCN(c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)CC1	ZINC000033259946	556899055	/nfs/dbraw/zinc/89/90/55/556899055.db2.gz	CVOCSOJEZRBQCY-UHFFFAOYSA-N	-1	3	427.527	-0.444	50	0		IBAAHM
CN(C(=O)COC(=O)C[N-]S(=O)(=O)/C=C\c1ccccc1)[C@H]1CCS(=O)(=O)C1	ZINC000033483854	523829933	/nfs/dbraw/zinc/82/99/33/523829933.db2.gz	GEWMLWWJEFQAKL-XMELGKRDSA-N	-1	3	430.504	-0.235	50	0		IBAAHM
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NC[C@H](O)c2ccccc2)C1	ZINC000035581127	525402976	/nfs/dbraw/zinc/40/29/76/525402976.db2.gz	XECQTJRHNMVTQF-GJZGRUSLSA-N	-1	3	436.490	-0.378	50	0		IBAAHM
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NC[C@H](O)c2ccccc2)C1	ZINC000035581130	525401699	/nfs/dbraw/zinc/40/16/99/525401699.db2.gz	XECQTJRHNMVTQF-CABCVRRESA-N	-1	3	436.490	-0.378	50	0		IBAAHM
Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCC(N2CCC[C@@H]2C(N)=O)CC1	ZINC000058370705	556783789	/nfs/dbraw/zinc/78/37/89/556783789.db2.gz	LGRLVVZFDSYILI-SWLSCSKDSA-N	-1	3	427.527	-0.101	50	0		IBAAHM
Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCC(N2CCC[C@H]2C(N)=O)CC1	ZINC000058370707	556783697	/nfs/dbraw/zinc/78/36/97/556783697.db2.gz	LGRLVVZFDSYILI-WFASDCNBSA-N	-1	3	427.527	-0.101	50	0		IBAAHM
Cn1cnc(S(=O)(=O)[N-]CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1	ZINC000079074513	569324707	/nfs/dbraw/zinc/32/47/07/569324707.db2.gz	APSPWIRNSHKFOF-UHFFFAOYSA-N	-1	3	427.508	-0.769	50	0		IBAAHM
CCOCCS(=O)(=O)[N-]CC(=O)OCC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O	ZINC000079100879	569325515	/nfs/dbraw/zinc/32/55/15/569325515.db2.gz	IZCMDIPYVATZIY-UHFFFAOYSA-N	-1	3	448.498	-0.983	50	0		IBAAHM
CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCCN2CCN(C(C)=O)CC2)c(OC)c1	ZINC000089274526	568909812	/nfs/dbraw/zinc/90/98/12/568909812.db2.gz	UCNKYSJMJOVGDZ-UHFFFAOYSA-N	-1	3	448.567	-0.101	50	0		IBAAHM
O=c1[n-]cnc2c1nc(N1CCN(Cc3ccccc3)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000096601990	556837590	/nfs/dbraw/zinc/83/75/90/556837590.db2.gz	WAHZEOJIQHNDJX-MCNSXXNHSA-N	-1	3	442.476	-0.947	50	0		IBAAHM
O=c1[n-]cnc2c1nc(N1CCN(Cc3ccccc3)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000096601992	556837439	/nfs/dbraw/zinc/83/74/39/556837439.db2.gz	WAHZEOJIQHNDJX-FORWCCJISA-N	-1	3	442.476	-0.947	50	0		IBAAHM
CN(C)S(=O)(=O)N1CCN(Cc2c([O-])c(CN3CCSCC3)coc2=O)CC1	ZINC000101374362	557281129	/nfs/dbraw/zinc/28/11/29/557281129.db2.gz	PLETZGLKTWKZCK-UHFFFAOYSA-N	-1	3	432.568	-0.182	50	0		IBAAHM
CN(C)S(=O)(=O)N1CCN(Cc2c([O-])occ(CN3CCSCC3)c2=O)CC1	ZINC000101374362	557281124	/nfs/dbraw/zinc/28/11/24/557281124.db2.gz	PLETZGLKTWKZCK-UHFFFAOYSA-N	-1	3	432.568	-0.182	50	0		IBAAHM
Cc1cccc(OCC(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[n-]2)c1	ZINC000103167851	557425325	/nfs/dbraw/zinc/42/53/25/557425325.db2.gz	LUIIRNXKBAXCIH-XKLVTHTNSA-N	-1	3	431.405	-0.943	50	0		IBAAHM
Cn1ccnc1S(=O)(=O)C1CN(C(=O)CC[N-]S(=O)(=O)c2ccccc2F)C1	ZINC000225678308	569406723	/nfs/dbraw/zinc/40/67/23/569406723.db2.gz	XULKLTSYILUUHY-UHFFFAOYSA-N	-1	3	430.483	-0.088	50	0		IBAAHM
Cc1cccc(OCC(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c(=O)[n-]2)c1	ZINC000238901386	569137813	/nfs/dbraw/zinc/13/78/13/569137813.db2.gz	LUIIRNXKBAXCIH-DQADVMEASA-N	-1	3	431.405	-0.531	50	0		IBAAHM
Cc1cccc(OCC(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(=O)[n-]2)c1	ZINC000238901387	569137844	/nfs/dbraw/zinc/13/78/44/569137844.db2.gz	LUIIRNXKBAXCIH-WHTWZSQMSA-N	-1	3	431.405	-0.531	50	0		IBAAHM
CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H](OC(C)=O)[C@H]2O[C@H]1n1cc(Br)c(=O)[n-]c1=O	ZINC000253529587	568643074	/nfs/dbraw/zinc/64/30/74/568643074.db2.gz	QKMYCIHZVJKDMO-RACFRTOFSA-N	-1	3	433.167	-0.602	50	0		IBAAHM
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H](OC(C)=O)[C@H](n3cc(Br)c(=O)[n-]c3=O)O[C@@H]21	ZINC000253529588	568643029	/nfs/dbraw/zinc/64/30/29/568643029.db2.gz	QKMYCIHZVJKDMO-UWKFXHKCSA-N	-1	3	433.167	-0.602	50	0		IBAAHM
O=c1[n-]cnc2c1nc(N1CCN(Cc3ccccc3)CC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000253531959	569283950	/nfs/dbraw/zinc/28/39/50/569283950.db2.gz	WAHZEOJIQHNDJX-REGYPHIPSA-N	-1	3	442.476	-0.534	50	0		IBAAHM
O=c1[n-]cnc2c1nc(N1CCN(Cc3ccccc3)CC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000253531960	569283908	/nfs/dbraw/zinc/28/39/08/569283908.db2.gz	WAHZEOJIQHNDJX-VERUCKTNSA-N	-1	3	442.476	-0.534	50	0		IBAAHM
COc1ccc(S(=O)(=O)[N-]Cc2nc(OC)nc(N3CCOCC3)n2)cc1C(N)=O	ZINC000575608684	568878396	/nfs/dbraw/zinc/87/83/96/568878396.db2.gz	XRIZGVUUFGFCOE-UHFFFAOYSA-N	-1	3	438.466	-0.697	50	0		IBAAHM
CC(=O)Nc1ncc(S(=O)(=O)[N-]CC2CCN(S(=O)(=O)N(C)C)CC2)s1	ZINC000618255622	1073373154	/nfs/dbraw/zinc/37/31/54/1073373154.db2.gz	GIVWWBRVOUNNLE-UHFFFAOYSA-N	-1	3	425.558	-0.102	50	0		IBAAHM