smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C=c1\[nH]c(=O)/c(=C/CC)[n-]c1=O	28020698	166069940	/nfs/dbraw/zinc/06/99/40/166069940.db2.gz	IDKCJUWXNUFKNA-PEPZGXQESA-N	-1	0	180.207	-0.946	1	0		ABAFRM
C=C(N)[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-]	100353889	166139685	/nfs/dbraw/zinc/13/96/85/166139685.db2.gz	OOAFVNGAWRSPGL-YFKPBYRVSA-N	-1	0	188.183	-0.676	3	0	world	ABAFRM
CNC(=O)[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)[O-]	28109379	167974152	/nfs/dbraw/zinc/97/41/52/167974152.db2.gz	WLYZYZDSVXEBSG-BWBBJGPYSA-N	-1	0	197.190	-0.613	1	0		ABAFRM
C[NH2+][C@@H](COP(=O)([O-])[O-])C(C)=O	84757010	168036336	/nfs/dbraw/zinc/03/63/36/168036336.db2.gz	SJOWPHHBVLXJHH-YFKPBYRVSA-N	-1	0	197.127	-0.727	1	0	in-man	ABAFRM
CONC(=O)CCC[P@@](=O)([O-])O	95572642	168202258	/nfs/dbraw/zinc/20/22/58/168202258.db2.gz	SWBPZYOZAXDBKK-UHFFFAOYSA-N	-1	0	197.127	-0.378	1	0		ABAFRM
CO[PH](O)(O)OCC(=O)[O-]	42988971	168221705	/nfs/dbraw/zinc/22/17/05/168221705.db2.gz	PTQJHSSUXHVCKD-UHFFFAOYSA-N	-1	0	172.073	-0.872	1	0		ABAFRM
CS(=O)(=O)[O-]	8418524	168293547	/nfs/dbraw/zinc/29/35/47/168293547.db2.gz	AFVFQIVMOAPDHO-UHFFFAOYSA-N	-1	0	96.107	-0.496	1	0	in-vitro	ABAFRM
C[C@]1([C@H]([NH3+])C(=O)[O-])CC[C@H]1C(=O)[O-]	96905082	168689622	/nfs/dbraw/zinc/68/96/22/168689622.db2.gz	FFMDBPCCMUXCED-UUEMRFSQSA-N	-1	0	187.195	-0.101	1	0		ABAFRM
NC(=O)[C@@H]([NH3+])Cc1ccc(O)cn1	1645829	169159637	/nfs/dbraw/zinc/15/96/37/169159637.db2.gz	YYKSPECTEPGNCJ-ZETCQYMHSA-N	-1	0	181.195	-0.858	1	0		ABAFRM
[NH3+]CCSP(=O)([O-])[O-]	3872179	169193282	/nfs/dbraw/zinc/19/32/82/169193282.db2.gz	RZPNFYXFSHGGBE-UHFFFAOYSA-N	-1	0	157.131	-0.229	1	0	in-vitro	ABAFRM
[NH3+]C[C@@H](O)CSP(=O)([O-])[O-]	31371897	169205557	/nfs/dbraw/zinc/20/55/57/169205557.db2.gz	AWFDOAUBMAHQFU-GSVOUGTGSA-N	-1	0	187.157	-0.868	1	0	in-vitro	ABAFRM
[NH3+]C[C@H](O)CSP(=O)([O-])[O-]	31371901	169212364	/nfs/dbraw/zinc/21/23/64/169212364.db2.gz	AWFDOAUBMAHQFU-VKHMYHEASA-N	-1	0	187.157	-0.868	1	0	in-vitro	ABAFRM
[NH3+][C@@H](CCCCNC(=O)[O-])C(=O)[O-]	6753301	169244894	/nfs/dbraw/zinc/24/48/94/169244894.db2.gz	PWIKLEYMFKCERQ-YFKPBYRVSA-N	-1	0	190.199	-0.164	1	0	in-vivo	ABAFRM
[NH3+][C@@H](C[C@@H]([18F])C(=O)[O-])C(=O)[O-]	102808991	169247743	/nfs/dbraw/zinc/24/77/43/169247743.db2.gz	JPSHPWJJSVEEAX-SQEVOQPYSA-N	-1	0	164.123	-0.789	1	0		ABAFRM
[NH3+][C@@H](C[C@H]([18F])C(=O)[O-])C(=O)[O-]	102808989	169248127	/nfs/dbraw/zinc/24/81/27/169248127.db2.gz	JPSHPWJJSVEEAX-DIXDPKRGSA-N	-1	0	164.123	-0.789	1	0		ABAFRM
[NH3+][C@]1(C(=O)[O-])C[C@H]2C[C@@H]1[C@@H]2C(=O)[O-]	29333465	169280523	/nfs/dbraw/zinc/28/05/23/169280523.db2.gz	JCGJEPFYMOHIDP-AFCXAGJDSA-N	-1	0	185.179	-0.491	1	0		ABAFRM
[NH3+][C@]1(C(=O)[O-])[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])C2	29330120	169280662	/nfs/dbraw/zinc/28/06/62/169280662.db2.gz	HWVSNQLIQVRAMF-OLNRIVSGSA-N	-1	0	199.206	-0.101	1	0		ABAFRM
O=C(NO)OCC[P@@](=O)([O-])O	29059364	169330433	/nfs/dbraw/zinc/33/04/33/169330433.db2.gz	QKWWYQUREUKDAE-UHFFFAOYSA-N	-1	0	185.072	-0.721	1	0		ABAFRM
O=C1C(O)C[C@@H](C(=O)[O-])C[C@H]1O	100034198	169345547	/nfs/dbraw/zinc/34/55/47/169345547.db2.gz	YVYKOQWMJZXRRM-PUFIMZNGSA-N	-1	0	174.152	-0.745	1	0	in-vivo	ABAFRM
O=C([O-])[C@@H]1C=CC([N+](=O)[O-])=C[C@H]1O	71789576	169345891	/nfs/dbraw/zinc/34/58/91/169345891.db2.gz	QMPXKXHGSZCNNS-PHDIDXHHSA-N	-1	0	185.135	-0.222	1	0		ABAFRM
O=C1C(O)C[C@@H](C(=O)[O-])C[C@H]1O	103539000	169345999	/nfs/dbraw/zinc/34/59/99/169345999.db2.gz	YVYKOQWMJZXRRM-UYFOZJQFSA-N	-1	0	174.152	-0.745	1	0	in-vitro	ABAFRM
O=C([O-])[C@@H]1C=CC([N+](=O)[O-])=C[C@@H]1O	71789575	169346039	/nfs/dbraw/zinc/34/60/39/169346039.db2.gz	QMPXKXHGSZCNNS-RITPCOANSA-N	-1	0	185.135	-0.222	1	0		ABAFRM
O=C([O-])[C@H]1C=CC([N+](=O)[O-])=C[C@@H]1O	71789577	169351612	/nfs/dbraw/zinc/35/16/12/169351612.db2.gz	QMPXKXHGSZCNNS-WDSKDSINSA-N	-1	0	185.135	-0.222	1	0		ABAFRM
O=C([O-])[C@H]1C=CC([N+](=O)[O-])=C[C@H]1O	71789578	169351618	/nfs/dbraw/zinc/35/16/18/169351618.db2.gz	QMPXKXHGSZCNNS-NTSWFWBYSA-N	-1	0	185.135	-0.222	1	0		ABAFRM
O=C([O-])[C@H]1C[C@H]2C[C@@H]1[C@@H](C(=O)[O-])[NH2+]2	28566766	169354790	/nfs/dbraw/zinc/35/47/90/169354790.db2.gz	NLXPBTDXNHRYAS-VANKVMQKSA-N	-1	0	185.179	-0.478	1	0		ABAFRM
O=CN(O)C[C@@H]1C[C@H]1[P@@](=O)([O-])O	13686193	169397763	/nfs/dbraw/zinc/39/77/63/169397763.db2.gz	UQUOLLQTLQTTFU-CRCLSJGQSA-N	-1	0	195.111	-0.600	1	0		ABAFRM
O=[N+]([O-])OCCS(=O)(=O)[O-]	28957274	171047918	/nfs/dbraw/zinc/04/79/18/171047918.db2.gz	WYXAJLXDZOEYDP-UHFFFAOYSA-N	-1	0	171.130	-0.918	1	0		ABAFRM
O=C([O-])C[C@@H]1NC[C@@H]2CCCN2C1=O	96929741	171142632	/nfs/dbraw/zinc/14/26/32/171142632.db2.gz	LDIKVMIGZZXMNT-BQBZGAKWSA-N	-1	0	198.222	-0.576	1	0		ABAFRM
C[S@@](=N)(=O)CC[P@@](=O)([O-])O	102788569	171146604	/nfs/dbraw/zinc/14/66/04/171146604.db2.gz	SYMPVCLZNPUPFB-SNVBAGLBSA-N	-1	0	187.157	-0.159	1	0		ABAFRM
O=C([O-])c1occ(O)c(=O)c1O	13339233	171222734	/nfs/dbraw/zinc/22/27/34/171222734.db2.gz	FSZYSZXTKRDSLF-UHFFFAOYSA-N	-1	0	172.092	-0.251	1	0		ABAFRM
O=C([O-])[C@@H]1[C@@H]2CC[C@@]3(COC(=O)[C@@H]13)O2	340795	325595076	/nfs/dbraw/zinc/59/50/76/325595076.db2.gz	ZTNJBIVXMUDZMQ-VODXULPGSA-N	-1	0	198.174	-0.208	1	0		ABAFRM
[O-]c1ccc[n+]([O-])c1	13511094	560217942	/nfs/dbraw/zinc/21/79/42/560217942.db2.gz	UUOCOSWXLKRDRD-UHFFFAOYSA-O	-1	0	112.108	-0.083	1	0	in-vitro	ABAFRM
O=C([O-])[C@]1(O)C=CCCC1=O	14497258	560221915	/nfs/dbraw/zinc/22/19/15/560221915.db2.gz	WEZWWZKUBQCMBL-ZETCQYMHSA-N	-1	0	156.137	-0.279	1	0	in-vitro	ABAFRM
O=C([O-])[C@@]1(O)C=CCCC1=O	14497255	560221958	/nfs/dbraw/zinc/22/19/58/560221958.db2.gz	WEZWWZKUBQCMBL-SSDOTTSWSA-N	-1	0	156.137	-0.279	1	0	in-vitro	ABAFRM
C[P@@](N)(=O)[O-]	58649976	572957842	/nfs/dbraw/zinc/95/78/42/572957842.db2.gz	XQJNSUNTLIFUSQ-UHFFFAOYSA-N	-1	0	95.038	-0.240	1	0	in-vitro	ABAFRM
CC(=O)NC(CCC(N)=O)C(=O)[O-]	39128449	574414453	/nfs/dbraw/zinc/41/44/53/574414453.db2.gz	ZCGXHPUHGDMDLD-UHFFFAOYSA-N	-1	0	188.183	-0.327	1	0	endogenous,in-vitro	ABAFRM
CC(=O)NC(C(=O)[O-])[C@H](C)O	69488622	574416445	/nfs/dbraw/zinc/41/64/45/574416445.db2.gz	JTRXMYYPJROMOX-VKHMYHEASA-N	-1	0	161.157	-0.212	1	0	endogenous,in-vitro	ABAFRM
CC(=O)NC(C(=O)[O-])[C@@H](C)O	69488621	574416448	/nfs/dbraw/zinc/41/64/48/574416448.db2.gz	JTRXMYYPJROMOX-GSVOUGTGSA-N	-1	0	161.157	-0.212	1	0	endogenous,in-vitro	ABAFRM
CC(=O)NC(CO)C(=O)[O-]	69488618	574416451	/nfs/dbraw/zinc/41/64/51/574416451.db2.gz	ZWIHKSMXOARWIG-UHFFFAOYSA-N	-1	0	147.130	-0.600	1	0	endogenous,in-vitro	ABAFRM
CC(=O)NC(CC(N)=O)C(=O)[O-]	69488589	574416455	/nfs/dbraw/zinc/41/64/55/574416455.db2.gz	CMYUGTCMNPZCMS-UHFFFAOYSA-N	-1	0	174.156	-0.717	1	0	endogenous,in-vitro	ABAFRM
NC(=O)NCC(=O)[O-]	69488648	574416461	/nfs/dbraw/zinc/41/64/61/574416461.db2.gz	YGMHDTXSSKOCAP-UHFFFAOYSA-N	-1	0	118.092	-0.430	1	0	endogenous,in-vitro	ABAFRM
CC(NC(N)=O)C(=O)[O-]	69488631	574416462	/nfs/dbraw/zinc/41/64/62/574416462.db2.gz	XDISRBURHCASJI-UHFFFAOYSA-N	-1	0	132.119	-0.040	1	0	endogenous,in-vitro	ABAFRM
NC(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	69488650	574416463	/nfs/dbraw/zinc/41/64/63/574416463.db2.gz	FGOKQNIDQFMELO-UHFFFAOYSA-N	-1	0	198.182	-0.094	1	0	endogenous,in-vitro	ABAFRM
C[C@@H](O)C(NC(N)=O)C(=O)[O-]	69488669	574416474	/nfs/dbraw/zinc/41/64/74/574416474.db2.gz	QHAUVXQZMBCAQD-UWTATZPHSA-N	-1	0	162.145	-0.679	1	0	endogenous,in-vitro	ABAFRM
NC(=O)CCC(NC(N)=O)C(=O)[O-]	69488643	574416476	/nfs/dbraw/zinc/41/64/76/574416476.db2.gz	MYRUGGFHZMKNLO-UHFFFAOYSA-N	-1	0	189.171	-0.795	1	0	endogenous,in-vitro	ABAFRM
C[C@H](O)C(NC(N)=O)C(=O)[O-]	69488671	574416477	/nfs/dbraw/zinc/41/64/77/574416477.db2.gz	QHAUVXQZMBCAQD-REOHCLBHSA-N	-1	0	162.145	-0.679	1	0	endogenous,in-vitro	ABAFRM
[NH2+]=CNC(CC(=O)[O-])C(=O)[O-]	69488687	574416491	/nfs/dbraw/zinc/41/64/91/574416491.db2.gz	OCCAVBUWMPGCHM-UHFFFAOYSA-N	-1	0	160.129	-0.057	1	0	endogenous,in-vitro	ABAFRM
O=CNC(Cc1c[nH]cn1)C(=O)[O-]	69488750	574416492	/nfs/dbraw/zinc/41/64/92/574416492.db2.gz	LHVGZMDCBIUWDC-UHFFFAOYSA-N	-1	0	183.167	-0.017	1	0	endogenous,in-vitro	ABAFRM
O=CNCC(=O)[O-]	69488748	574416500	/nfs/dbraw/zinc/41/65/00/574416500.db2.gz	LBDJYLZOVFXYOM-UHFFFAOYSA-N	-1	0	103.077	-0.353	1	0	endogenous,in-vitro	ABAFRM
NC(=O)CCC(NC=O)C(=O)[O-]	69488744	574416502	/nfs/dbraw/zinc/41/65/02/574416502.db2.gz	WQNQRLGCNUDXSC-UHFFFAOYSA-N	-1	0	174.156	-0.717	1	0	endogenous,in-vitro	ABAFRM
C[C@@H](O)C(NC=O)C(=O)[O-]	69488771	574416510	/nfs/dbraw/zinc/41/65/10/574416510.db2.gz	GNUVMOOPSADAOU-GSVOUGTGSA-N	-1	0	147.130	-0.602	1	0	endogenous,in-vitro	ABAFRM
C[C@H](O)C(NC=O)C(=O)[O-]	69488775	574416512	/nfs/dbraw/zinc/41/65/12/574416512.db2.gz	GNUVMOOPSADAOU-VKHMYHEASA-N	-1	0	147.130	-0.602	1	0	endogenous,in-vitro	ABAFRM
O=CNC(CO)C(=O)[O-]	69488769	574416521	/nfs/dbraw/zinc/41/65/21/574416521.db2.gz	AGXBHZJJEQSVGT-UHFFFAOYSA-N	-1	0	133.103	-0.990	1	0	endogenous,in-vitro	ABAFRM