smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
OC[C@H]1O[C@H]([S-])[C@H](O)[C@@H](O)[C@H]1O	3873644	571815121	/nfs/dbraw/zinc/81/51/21/571815121.db2.gz	JUSMHIGDXPKSID-FPRJBGLDSA-N	-1	3	196.224	-2.284	50	30		AAEAHM
CN([O-])C(=O)CN	5463736	343003457	/nfs/dbraw/zinc/00/34/57/343003457.db2.gz	SAHKRARBJVIRKN-UHFFFAOYSA-N	-1	3	104.109	-1.207	50	30		AAEAHM
C=CCNC(=O)c1cc(=O)[n-]c(=O)[nH]1	2186603	166185533	/nfs/dbraw/zinc/18/55/33/166185533.db2.gz	JPGRYPIZPHNGEV-UHFFFAOYSA-N	-1	3	195.178	-1.021	50	30	biogenic	AAEAHM
CS(=O)(=O)C/C(N)=N\[O-]	3883414	168291839	/nfs/dbraw/zinc/29/18/39/168291839.db2.gz	PIXITPIFCMHKJZ-UHFFFAOYSA-N	-1	3	152.175	-1.223	50	30	in-vitro	AAEAHM
N/C(CC(=O)N[O-])=N\O	44551486	169133350	/nfs/dbraw/zinc/13/33/50/169133350.db2.gz	KJLHDYYDHSKUPX-UHFFFAOYSA-N	-1	3	133.107	-1.372	50	30		AAEAHM
N[C@@H](CO)/C([O-])=N/O	94437876	169244244	/nfs/dbraw/zinc/24/42/44/169244244.db2.gz	LELJBJGDDGUFRP-REOHCLBHSA-N	-1	3	120.108	-1.348	50	30	in-vitro,metabolite	AAEAHM
N[C@@H](CS)C(=O)NCC(=O)[O-]	4095652	169245440	/nfs/dbraw/zinc/24/54/40/169245440.db2.gz	ZUKPVRWZDMRIEO-VKHMYHEASA-N	-1	3	178.213	-1.556	50	30	endogenous,in-man	AAEAHM
N[C@@H]1CCN([O-])C1=O	3791818	169254365	/nfs/dbraw/zinc/25/43/65/169254365.db2.gz	HCKUBNLZMKAEIN-GSVOUGTGSA-N	-1	3	116.120	-1.065	50	30	in-vitro	AAEAHM
[NH3+][C@H](CCC(=O)N[O-])C(=O)[O-]	3872704	169265122	/nfs/dbraw/zinc/26/51/22/169265122.db2.gz	YVGZXTQJQNXIAU-GSVOUGTGSA-N	-1	3	162.145	-1.316	50	30		AAEAHM
N[C@H](CO)C(=O)N[O-]	4507561	169265374	/nfs/dbraw/zinc/26/53/74/169265374.db2.gz	LELJBJGDDGUFRP-UWTATZPHSA-N	-1	3	120.108	-2.189	50	30	in-vitro	AAEAHM
N[C@H](CS)C(=O)NCC(=O)[O-]	4507480	169268325	/nfs/dbraw/zinc/26/83/25/169268325.db2.gz	ZUKPVRWZDMRIEO-GSVOUGTGSA-N	-1	3	178.213	-1.556	50	30	endogenous,in-man	AAEAHM
N[C@H]1CCN([O-])C1=O	3870324	169275288	/nfs/dbraw/zinc/27/52/88/169275288.db2.gz	HCKUBNLZMKAEIN-VKHMYHEASA-N	-1	3	116.120	-1.065	50	30	in-vitro	AAEAHM
O=C(CC(=O)NO)N[O-]	12370857	169317450	/nfs/dbraw/zinc/31/74/50/169317450.db2.gz	PZFQKMJVRDKVMJ-UHFFFAOYSA-N	-1	3	134.091	-1.613	50	30		AAEAHM
O=C(NO)c1c[nH]c(=O)[n-]c1=O	4775674	169331634	/nfs/dbraw/zinc/33/16/34/169331634.db2.gz	XQVIOIHGCXHOHS-UHFFFAOYSA-N	-1	3	171.112	-1.818	50	30		AAEAHM
NCC(=O)NCC(=O)[O-]	5112515	171015780	/nfs/dbraw/zinc/01/57/80/171015780.db2.gz	YMAWOPBAYDPSLA-UHFFFAOYSA-N	-1	3	132.119	-1.014	50	30	endogenous,in-man	AAEAHM
OC[C@@H]1O[C@H]([S-])[C@H](O)[C@H](O)[C@@H]1O	100686989	343719796	/nfs/dbraw/zinc/71/97/96/343719796.db2.gz	JUSMHIGDXPKSID-YDMGZANHSA-N	-1	3	196.224	-2.284	50	30		AAEAHM
OC[C@@H]1O[C@H]([S-])[C@H](O)[C@H](O)[C@H]1O	1320114	351284369	/nfs/dbraw/zinc/28/43/69/351284369.db2.gz	JUSMHIGDXPKSID-HGVZOGFYSA-N	-1	3	196.224	-2.284	50	30		AAEAHM
OC[C@H]1O[C@@H]([S-])[C@H](O)[C@@H](O)[C@@H]1O	3815614	351320490	/nfs/dbraw/zinc/32/04/90/351320490.db2.gz	JUSMHIGDXPKSID-DVKNGEFBSA-N	-1	3	196.224	-2.284	50	30	in-vivo	AAEAHM
OC[C@H]1O[C@@H]([S-])[C@H](O)[C@@H](O)[C@H]1O	3873643	351321531	/nfs/dbraw/zinc/32/15/31/351321531.db2.gz	JUSMHIGDXPKSID-PHYPRBDBSA-N	-1	3	196.224	-2.284	50	30	in-vitro	AAEAHM
O=c1ccn(C/C=N/[O-])c(=O)[nH]1	4032019	351324029	/nfs/dbraw/zinc/32/40/29/351324029.db2.gz	NZICAKDGKKXSDK-FARCUNLSSA-N	-1	3	169.140	-1.003	50	30		AAEAHM
OC[C@@H]1O[C@H]([S-])[C@H](O)[C@@H](O)[C@@H]1O	28522388	351422119	/nfs/dbraw/zinc/42/21/19/351422119.db2.gz	JUSMHIGDXPKSID-DSOBHZJASA-N	-1	3	196.224	-2.284	50	30		AAEAHM
OC[C@@H]1O[C@H]([S-])[C@H](O)[C@@H](O)[C@H]1O	247645424	371734464	/nfs/dbraw/zinc/73/44/64/371734464.db2.gz	JUSMHIGDXPKSID-FQJSGBEDSA-N	-1	3	196.224	-2.284	50	30		AAEAHM
Cn1cc(/C(N)=N/[O-])nn1	306349365	527142219	/nfs/dbraw/zinc/14/22/19/527142219.db2.gz	UXJSKNOALKPRKZ-UHFFFAOYSA-N	-1	3	141.134	-1.090	50	30		AAEAHM