smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1	ZINC000003010476	372764390	/nfs/dbraw/zinc/76/43/90/372764390.db2.gz	GVCTYSKUHKXJDZ-BDAKNGLRSA-N	-1	1	323.309	-2.084	40	0		DAABMM
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)[n-]1	ZINC000017191007	182079240	/nfs/dbraw/zinc/07/92/40/182079240.db2.gz	TZLFZCHHZJNLME-FJFJXFQQSA-N	-1	1	304.328	-2.075	40	0		DAABMM
O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1nc2ncnc-2c(O)[n-]1	ZINC000575424742	373282703	/nfs/dbraw/zinc/28/27/03/373282703.db2.gz	WPLHFNQHKZJWHT-RFZPGFLSSA-N	-1	1	310.295	-1.246	40	0		DAABMM
O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1c1nc2ncnc-2c(O)[n-]1	ZINC000575424744	373282721	/nfs/dbraw/zinc/28/27/21/373282721.db2.gz	WPLHFNQHKZJWHT-WHFBIAKZSA-N	-1	1	310.295	-1.246	40	0		DAABMM
Nc1nc2c([n-]c(=O)n2C[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000043772533	183385688	/nfs/dbraw/zinc/38/56/88/183385688.db2.gz	ABEWVEHXYZBELZ-LCZOEFHHSA-N	-1	1	313.270	-3.523	40	0	in-vitro	DAABMM
Nc1nc2c([n-]c(=O)n2C[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000064858446	184304762	/nfs/dbraw/zinc/30/47/62/184304762.db2.gz	ABEWVEHXYZBELZ-HBGVPEAKSA-N	-1	1	313.270	-3.523	40	0	in-vitro	DAABMM
O=C([O-])[C@@H](O)CC[NH2+][C@@H](CC[N@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000005134109	304096853	/nfs/dbraw/zinc/09/68/53/304096853.db2.gz	CUZKLRTTYZOCSD-CIUDSAMLSA-N	-1	1	304.299	-1.586	40	0	in-man	DAABMM
Nc1c(-c2nccc(=O)[n-]2)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008652800	372771772	/nfs/dbraw/zinc/77/17/72/372771772.db2.gz	LDFZLLGJMRPQDT-HLSLMNAFSA-N	-1	1	309.282	-2.173	40	0		DAABMM
CSc1nc2c(nnn2[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000008652637	372772396	/nfs/dbraw/zinc/77/23/96/372772396.db2.gz	DQBQMOTXTAXYOY-FJFJXFQQSA-N	-1	1	315.311	-2.152	40	0		DAABMM
CCOC(=O)[C@@H](CO)c1nc2c([n-]c1=O)c(=O)n(C)c(=O)n2C	ZINC000017379520	372780877	/nfs/dbraw/zinc/78/08/77/372780877.db2.gz	FVUORAMBNOOBRH-LURJTMIESA-N	-1	1	324.293	-2.041	40	0		DAABMM
O=c1[nH]c2c([nH]c(=O)[n-]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000013524035	372930943	/nfs/dbraw/zinc/93/09/43/372930943.db2.gz	XRFDFDQNRIGZOW-UMMCILCDSA-N	-1	1	300.227	-3.682	40	0	in-vitro	DAABMM
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)[n-]1	ZINC000017191009	182079469	/nfs/dbraw/zinc/07/94/69/182079469.db2.gz	TZLFZCHHZJNLME-ICKFSKTQSA-N	-1	1	304.328	-2.075	40	0		DAABMM
Nc1c(-c2nccc(=O)[n-]2)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008652732	372771029	/nfs/dbraw/zinc/77/10/29/372771029.db2.gz	LDFZLLGJMRPQDT-LIUNCGPYSA-N	-1	1	309.282	-1.761	40	0		DAABMM
Nc1nc2c(sc(=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000008214713	372771747	/nfs/dbraw/zinc/77/17/47/372771747.db2.gz	TZYVRXZQAWPIAB-FCLHUMLKSA-N	-1	1	316.295	-2.660	40	0	investigational	DAABMM
CSc1nc2c(nnn2[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000008652635	372772164	/nfs/dbraw/zinc/77/21/64/372772164.db2.gz	DQBQMOTXTAXYOY-UUOKFMHZSA-N	-1	1	315.311	-1.740	40	0		DAABMM
CSc1nc2c(ncn2[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000008655928	372772562	/nfs/dbraw/zinc/77/25/62/372772562.db2.gz	GBYNCABPYXTMHP-CRKDRTNXSA-N	-1	1	314.323	-1.547	40	0		DAABMM
Cn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=O	ZINC000016929008	182065137	/nfs/dbraw/zinc/06/51/37/182065137.db2.gz	HPKQEMIXSLRGJU-FULWYAMNSA-N	-1	1	313.270	-3.383	40	0		DAABMM
CSc1nc2c(ncn2[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000017191040	182079274	/nfs/dbraw/zinc/07/92/74/182079274.db2.gz	GBYNCABPYXTMHP-KMPDEGCQSA-N	-1	1	314.323	-1.547	40	0		DAABMM
Nc1c(-c2nccc(=O)[n-]2)ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000018202769	182098057	/nfs/dbraw/zinc/09/80/57/182098057.db2.gz	LDFZLLGJMRPQDT-XTUIFYDRSA-N	-1	1	309.282	-2.173	40	0		DAABMM
Cn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000004880288	279315758	/nfs/dbraw/zinc/31/57/58/279315758.db2.gz	HPKQEMIXSLRGJU-HAVMAKPUSA-N	-1	1	313.270	-3.383	40	0		DAABMM
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(N)c(=O)[n-]1	ZINC000005545828	181255421	/nfs/dbraw/zinc/25/54/21/181255421.db2.gz	TZLFZCHHZJNLME-UUOKFMHZSA-N	-1	1	304.328	-2.075	40	0		DAABMM
Cn1c2c(nc(N)[n-]c2=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000008627915	372771530	/nfs/dbraw/zinc/77/15/30/372771530.db2.gz	HPKQEMIXSLRGJU-PXMDKTAGSA-N	-1	1	313.270	-2.971	40	0		DAABMM
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1nc2ncnc-2c(O)[n-]1	ZINC000575424743	373283809	/nfs/dbraw/zinc/28/38/09/373283809.db2.gz	WPLHFNQHKZJWHT-UHNVWZDZSA-N	-1	1	310.295	-1.246	40	0		DAABMM
[NH3+][C@@H](CCN[C@@H](CC[N@@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001530134	373352100	/nfs/dbraw/zinc/35/21/00/373352100.db2.gz	KRGPXXHMOXVMMM-CIUDSAMLSA-N	-1	1	303.315	-1.620	40	0	biogenic,in-vitro	DAABMM
[NH3+][C@@H](CCN[C@@H](CC[N@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001530134	373352109	/nfs/dbraw/zinc/35/21/09/373352109.db2.gz	KRGPXXHMOXVMMM-CIUDSAMLSA-N	-1	1	303.315	-1.620	40	0	biogenic,in-vitro	DAABMM
CSc1nc2c(ncn2[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000017191037	286734721	/nfs/dbraw/zinc/73/47/21/286734721.db2.gz	GBYNCABPYXTMHP-UHTZMRCNSA-N	-1	1	314.323	-1.547	40	0		DAABMM
CSc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)[n-]1	ZINC000005544770	181255534	/nfs/dbraw/zinc/25/55/34/181255534.db2.gz	XBUKSMTYONJOSY-MELKFHRFSA-N	-1	1	319.339	-2.296	40	0		DAABMM
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[P@H](=O)CO)C(=O)[O-]	ZINC000015020035	372778480	/nfs/dbraw/zinc/77/84/80/372778480.db2.gz	VGEZOZJJXPKDEJ-FXQIFTODSA-N	-1	1	323.286	-1.693	40	0	in-vitro	DAABMM
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[P@@H](=O)CO)C(=O)[O-]	ZINC000015020035	372778485	/nfs/dbraw/zinc/77/84/85/372778485.db2.gz	VGEZOZJJXPKDEJ-FXQIFTODSA-N	-1	1	323.286	-1.693	40	0	in-vitro	DAABMM
Cn1c2c(nc(N)[n-]c2=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=O	ZINC000016929011	182065202	/nfs/dbraw/zinc/06/52/02/182065202.db2.gz	HPKQEMIXSLRGJU-HFXAWCPLSA-N	-1	1	313.270	-3.383	40	0		DAABMM
CSc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)[n-]1	ZINC000017175025	182078375	/nfs/dbraw/zinc/07/83/75/182078375.db2.gz	XBUKSMTYONJOSY-WNCVEWTGSA-N	-1	1	319.339	-2.296	40	0		DAABMM
O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1nc2ncnc-2c(O)[n-]1	ZINC000575424741	373282887	/nfs/dbraw/zinc/28/28/87/373282887.db2.gz	WPLHFNQHKZJWHT-CRCLSJGQSA-N	-1	1	310.295	-1.246	40	0		DAABMM
Nc1nc2c([nH]c(=S)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000017353546	373462737	/nfs/dbraw/zinc/46/27/37/373462737.db2.gz	KZELNMSPWPFAEB-WCHFOYDZSA-N	-1	1	315.311	-2.024	40	0		DAABMM
Nc1nc2c([n-]c(=O)n2C[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000064858443	184304644	/nfs/dbraw/zinc/30/46/44/184304644.db2.gz	ABEWVEHXYZBELZ-GFKUXRSRSA-N	-1	1	313.270	-3.523	40	0	in-vitro	DAABMM
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])CC[P@@H](=O)CO)C(=O)[O-]	ZINC000071789603	409331098	/nfs/dbraw/zinc/33/10/98/409331098.db2.gz	VGEZOZJJXPKDEJ-PRJMDXOYSA-N	-1	1	323.286	-1.693	40	0	in-vitro	DAABMM
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC[P@H](=O)CO)C(=O)[O-]	ZINC000071789603	409331102	/nfs/dbraw/zinc/33/11/02/409331102.db2.gz	VGEZOZJJXPKDEJ-PRJMDXOYSA-N	-1	1	323.286	-1.693	40	0	in-vitro	DAABMM
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC[P@@H](=O)CO)C(=O)[O-]	ZINC000071789603	409331106	/nfs/dbraw/zinc/33/11/06/409331106.db2.gz	VGEZOZJJXPKDEJ-PRJMDXOYSA-N	-1	1	323.286	-1.693	40	0	in-vitro	DAABMM
Cn1cc(S(=O)(=O)[N-]Cc2cccnc2)c(=O)n(C)c1=O	ZINC000004271549	181090987	/nfs/dbraw/zinc/09/09/87/181090987.db2.gz	ROAWHWWURGNACK-UHFFFAOYSA-N	-1	1	310.335	-1.043	40	0		DAABMM
CSc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)[n-]1	ZINC000005544768	181255598	/nfs/dbraw/zinc/25/55/98/181255598.db2.gz	XBUKSMTYONJOSY-UBAFNQBPSA-N	-1	1	319.339	-2.296	40	0		DAABMM
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(C=O)c(=O)[n-]1	ZINC000008652717	372771272	/nfs/dbraw/zinc/77/12/72/372771272.db2.gz	ITVPUYOBKAGVDF-DAGMQNCNSA-N	-1	1	317.323	-1.433	40	0		DAABMM
CSc1nc2c(ncn2[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000008655929	372771356	/nfs/dbraw/zinc/77/13/56/372771356.db2.gz	GBYNCABPYXTMHP-KQYNXXCUSA-N	-1	1	314.323	-1.547	40	0		DAABMM
O=C([O-])CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000003010482	373312756	/nfs/dbraw/zinc/31/27/56/373312756.db2.gz	GVCTYSKUHKXJDZ-IUCAKERBSA-N	-1	1	323.309	-2.084	40	0		DAABMM
Nc1nc2c([n-]c(=O)n2C[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000064858438	184304961	/nfs/dbraw/zinc/30/49/61/184304961.db2.gz	ABEWVEHXYZBELZ-LPWJYYESSA-N	-1	1	313.270	-3.523	40	0	in-vitro	DAABMM
CSc1nc2c(nnn2[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000008652636	295689913	/nfs/dbraw/zinc/68/99/13/295689913.db2.gz	DQBQMOTXTAXYOY-ICKFSKTQSA-N	-1	1	315.311	-2.152	40	0		DAABMM
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(N)c(=O)[n-]1	ZINC000005545827	181255513	/nfs/dbraw/zinc/25/55/13/181255513.db2.gz	TZLFZCHHZJNLME-BDXYJKHTSA-N	-1	1	304.328	-2.075	40	0		DAABMM
CSc1nc2c(nnn2[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000008652634	372772290	/nfs/dbraw/zinc/77/22/90/372772290.db2.gz	DQBQMOTXTAXYOY-BDXYJKHTSA-N	-1	1	315.311	-1.740	40	0		DAABMM
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(C=O)c(=O)[n-]1	ZINC000009703593	372774272	/nfs/dbraw/zinc/77/42/72/372774272.db2.gz	ITVPUYOBKAGVDF-QGOVLLJGSA-N	-1	1	317.323	-1.845	40	0		DAABMM
CCOC(=O)[C@H](CO)c1nc2c([n-]c1=O)c(=O)n(C)c(=O)n2C	ZINC000017379522	372782772	/nfs/dbraw/zinc/78/27/72/372782772.db2.gz	FVUORAMBNOOBRH-ZCFIWIBFSA-N	-1	1	324.293	-2.041	40	0		DAABMM
Cc1nc2c(=O)[n-]c(N)nc2n([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	ZINC000044021416	183392633	/nfs/dbraw/zinc/39/26/33/183392633.db2.gz	JLRZYRWHZVUTAV-RRKCRQDMSA-N	-1	1	309.282	-1.989	40	0		DAABMM
CC(C)C[C@@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)[O-]	ZINC000004760501	409321730	/nfs/dbraw/zinc/32/17/30/409321730.db2.gz	OTEWWRBKGONZBW-MRVPVSSYSA-N	-1	1	302.331	-2.207	40	0		DAABMM
C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000002522612	299049880	/nfs/dbraw/zinc/04/98/80/299049880.db2.gz	QIZJOTQTCAGKPU-KWQFWETISA-N	-1	1	309.322	-1.033	40	0		DAABMM
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)CC[P@H](=O)CO)C(=O)[O-]	ZINC000076932095	296093985	/nfs/dbraw/zinc/09/39/85/296093985.db2.gz	VGEZOZJJXPKDEJ-BWZBUEFSSA-N	-1	1	323.286	-1.693	40	0	in-vitro	DAABMM
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)CC[P@@H](=O)CO)C(=O)[O-]	ZINC000076932095	296093986	/nfs/dbraw/zinc/09/39/86/296093986.db2.gz	VGEZOZJJXPKDEJ-BWZBUEFSSA-N	-1	1	323.286	-1.693	40	0	in-vitro	DAABMM
C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)[O-]	ZINC000002391106	372763817	/nfs/dbraw/zinc/76/38/17/372763817.db2.gz	DLZKEQQWXODGGZ-KCJUWKMLSA-N	-1	1	309.322	-1.033	40	0		DAABMM
C[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)[C@@H](C)O	ZINC000002561115	372763940	/nfs/dbraw/zinc/76/39/40/372763940.db2.gz	COYHRQWNJDJCNA-NUJDXYNKSA-N	-1	1	321.330	-3.490	40	0		DAABMM
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(C=O)c(=O)[n-]1	ZINC000008652716	372772035	/nfs/dbraw/zinc/77/20/35/372772035.db2.gz	ITVPUYOBKAGVDF-IBNKKVAHSA-N	-1	1	317.323	-1.433	40	0		DAABMM
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(C=O)c(=O)[n-]1	ZINC000017175489	182078377	/nfs/dbraw/zinc/07/83/77/182078377.db2.gz	ITVPUYOBKAGVDF-JQCUSGDOSA-N	-1	1	317.323	-1.845	40	0		DAABMM
CSc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)[n-]1	ZINC000017175024	182078640	/nfs/dbraw/zinc/07/86/40/182078640.db2.gz	XBUKSMTYONJOSY-DMGYWXMPSA-N	-1	1	319.339	-2.296	40	0		DAABMM
Nc1c(-c2nccc(=O)[n-]2)ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008652799	303491204	/nfs/dbraw/zinc/49/12/04/303491204.db2.gz	LDFZLLGJMRPQDT-MSMCNMIDSA-N	-1	1	309.282	-1.761	40	0		DAABMM