smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN[C@@H](Cc1c[nH]cn1)C(=O)[O-]	5827995	166024278	/nfs/dbraw/zinc/02/42/78/166024278.db2.gz	SVZLFLOVBBGVRX-QMMMGPOBSA-N	-1	3	193.206	-0.372	1	30		ABEFHM
C#CCN[C@@H](Cc1cnc[nH]1)C(=O)[O-]	5827995	166024280	/nfs/dbraw/zinc/02/42/80/166024280.db2.gz	SVZLFLOVBBGVRX-QMMMGPOBSA-N	-1	3	193.206	-0.372	1	30		ABEFHM
C#CCN[C@H](Cc1c[nH]cn1)C(=O)[O-]	5828002	166027672	/nfs/dbraw/zinc/02/76/72/166027672.db2.gz	SVZLFLOVBBGVRX-MRVPVSSYSA-N	-1	3	193.206	-0.372	1	30		ABEFHM
C#CCN[C@H](Cc1cnc[nH]1)C(=O)[O-]	5828002	166027673	/nfs/dbraw/zinc/02/76/73/166027673.db2.gz	SVZLFLOVBBGVRX-MRVPVSSYSA-N	-1	3	193.206	-0.372	1	30		ABEFHM
C#CSc1c[nH]c(=O)[n-]c1=O	27647346	166035517	/nfs/dbraw/zinc/03/55/17/166035517.db2.gz	ZELPNYHJNJRUJU-UHFFFAOYSA-N	-1	3	168.177	-0.254	1	30		ABEFHM
Cn1ncc2c1N([O-])C(=O)[C@@H](N)C2	95603138	169064452	/nfs/dbraw/zinc/06/44/52/169064452.db2.gz	OETBHDOEBPITJA-YFKPBYRVSA-N	-1	3	182.183	-0.974	1	30		ABEFHM
NN=Cc1ncc(CO)c(CO)c1[O-]	169317761	169135086	/nfs/dbraw/zinc/13/50/86/169135086.db2.gz	CGAULUWSEAWLLW-BIIKFXOESA-N	-1	3	197.194	-0.936	1	30		ABEFHM
O=C(CCCCc1nnn[n-]1)NO	95588296	169318485	/nfs/dbraw/zinc/31/84/85/169318485.db2.gz	PVQWWEQJMHWEAG-UHFFFAOYSA-N	-1	3	185.187	-0.582	1	30		ABEFHM
O=C(CCCCc1nn[n-]n1)NO	95588296	169318486	/nfs/dbraw/zinc/31/84/86/169318486.db2.gz	PVQWWEQJMHWEAG-UHFFFAOYSA-N	-1	3	185.187	-0.582	1	30		ABEFHM
O=C(N[O-])[C@H]1COC(c2ccco2)=N1	26937848	169329751	/nfs/dbraw/zinc/32/97/51/169329751.db2.gz	TYDQMRMSGDRPON-RXMQYKEDSA-N	-1	3	196.162	-0.070	1	30		ABEFHM
O=C1[C@@H]2C[C@@H](CCN2)N1[O-]	11688675	169392827	/nfs/dbraw/zinc/39/28/27/169392827.db2.gz	TVHDOQRUZFTFEE-UHNVWZDZSA-N	-1	3	142.158	-0.662	1	30		ABEFHM
O=C1[C@@H]2C[C@@H](CCN2)CN1[O-]	27858172	169392902	/nfs/dbraw/zinc/39/29/02/169392902.db2.gz	NLHZRQIUZGBVKY-RITPCOANSA-N	-1	3	156.185	-0.414	1	30		ABEFHM
O=C1[C@H]2C[C@H](CCN2)CN1[O-]	27858181	169393263	/nfs/dbraw/zinc/39/32/63/169393263.db2.gz	NLHZRQIUZGBVKY-NTSWFWBYSA-N	-1	3	156.185	-0.414	1	30		ABEFHM
O=C1[C@H]2C[C@H](CCN2)N1[O-]	4888	169393347	/nfs/dbraw/zinc/39/33/47/169393347.db2.gz	TVHDOQRUZFTFEE-CRCLSJGQSA-N	-1	3	142.158	-0.662	1	30		ABEFHM
O=[N+]([O-])C(=N[O-])c1c[nH]cn1	28466145	171048016	/nfs/dbraw/zinc/04/80/16/171048016.db2.gz	UXXKJZUOJQZYJB-DAXSKMNVSA-N	-1	3	156.101	-0.178	1	30		ABEFHM
O=C([O-])C[n+]1ccc(/C=N/[O-])cc1	45245784	171092503	/nfs/dbraw/zinc/09/25/03/171092503.db2.gz	LPYSGCQDPLPNOT-UHFFFAOYSA-O	-1	3	181.171	-0.133	1	30		ABEFHM
C[C@@H](S)C[C@@H]1NC(=O)[N-]C1=O	13548782	560219692	/nfs/dbraw/zinc/21/96/92/560219692.db2.gz	AZVYKZVXFUFETE-DMTCNVIQSA-N	-1	3	174.225	-0.097	1	30	in-vitro	ABEFHM
C[C@H](S)C[C@@H]1NC(=O)[N-]C1=O	13548785	560219711	/nfs/dbraw/zinc/21/97/11/560219711.db2.gz	AZVYKZVXFUFETE-IMJSIDKUSA-N	-1	3	174.225	-0.097	1	30	in-vitro	ABEFHM
C[C@H](N)C(=O)NC(CS)C(=O)[O-]	100385771	571803282	/nfs/dbraw/zinc/80/32/82/571803282.db2.gz	FIJURWBCPJOQIA-VKHMYHEASA-N	-1	3	192.240	-0.335	1	30	endogenous,in-vitro	ABEFHM
N[C@H](CS)C(=O)NCC(=O)[O-]	69486620	574415818	/nfs/dbraw/zinc/41/58/18/574415818.db2.gz	QDRAQBYFAPIHRX-GSVOUGTGSA-N	-1	3	178.213	-0.725	1	30	endogenous,in-vitro	ABEFHM
CC(NC(=O)[C@H](N)CS)C(=O)[O-]	69486586	574415792	/nfs/dbraw/zinc/41/57/92/574415792.db2.gz	OWAUDJYEHJKSOH-SCSAIBSYSA-N	-1	3	192.240	-0.335	1	30	endogenous,in-vitro	ABEFHM
CC(NC(=O)[C@@H](N)CS)C(=O)[O-]	69486585	574415796	/nfs/dbraw/zinc/41/57/96/574415796.db2.gz	OWAUDJYEHJKSOH-BYPYZUCNSA-N	-1	3	192.240	-0.335	1	30	endogenous,in-vitro	ABEFHM
N[C@@H](CS)C(=O)NCC(=O)[O-]	69486622	574415812	/nfs/dbraw/zinc/41/58/12/574415812.db2.gz	QDRAQBYFAPIHRX-VKHMYHEASA-N	-1	3	178.213	-0.725	1	30	endogenous,in-vitro	ABEFHM
NCC(=O)NC(CS)C(=O)[O-]	69486908	574415882	/nfs/dbraw/zinc/41/58/82/574415882.db2.gz	LGSJRFOTTVHFGG-UHFFFAOYSA-N	-1	3	178.213	-0.724	1	30	endogenous,in-vitro	ABEFHM
C[C@@H](N)C(=O)NC(CS)C(=O)[O-]	100385769	574417306	/nfs/dbraw/zinc/41/73/06/574417306.db2.gz	FIJURWBCPJOQIA-GSVOUGTGSA-N	-1	3	192.240	-0.335	1	30	endogenous,in-vitro	ABEFHM