smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH2+][C@@H](C(N)=O)c1ccc(O)c(O)c1	37945852	168030969	/nfs/dbraw/zinc/03/09/69/168030969.db2.gz	CZEHJKIMRILIKJ-MRVPVSSYSA-N	1	1	196.206	-0.156	10	10		ABCEMO
C[NH2+][C@H](C(N)=O)c1ccc(O)c(O)c1	37945851	168049276	/nfs/dbraw/zinc/04/92/76/168049276.db2.gz	CZEHJKIMRILIKJ-QMMMGPOBSA-N	1	1	196.206	-0.156	10	10		ABCEMO
NC(=O)[C@@H]([NH3+])c1ccc(O)c(O)c1	34154901	169159958	/nfs/dbraw/zinc/15/99/58/169159958.db2.gz	PWZUWRBIRNAXLR-ZETCQYMHSA-N	1	1	182.179	-0.417	10	10		ABCEMO
NC(=O)[C@H]([NH3+])c1ccc(O)c(O)c1	34154902	169163069	/nfs/dbraw/zinc/16/30/69/169163069.db2.gz	PWZUWRBIRNAXLR-SSDOTTSWSA-N	1	1	182.179	-0.417	10	10		ABCEMO
N[C@H](C[NH3+])c1ccc(O)c(O)c1O	72200205	169202932	/nfs/dbraw/zinc/20/29/32/169202932.db2.gz	VXDIHXMEHHHQRD-RXMQYKEDSA-N	1	1	184.195	-0.238	10	10		ABCEMO
N[C@H](C[NH3+])c1cc(O)c(O)cc1O	72200199	169203867	/nfs/dbraw/zinc/20/38/67/169203867.db2.gz	XSVHVWANIOIDTJ-RXMQYKEDSA-N	1	1	184.195	-0.238	10	10		ABCEMO
N[C@@H](C[NH3+])c1cc(O)c(O)cc1O	72200200	169212373	/nfs/dbraw/zinc/21/23/73/169212373.db2.gz	XSVHVWANIOIDTJ-YFKPBYRVSA-N	1	1	184.195	-0.238	10	10		ABCEMO
N[C@@H](C[NH3+])c1ccc(O)c(O)c1O	72200206	169212840	/nfs/dbraw/zinc/21/28/40/169212840.db2.gz	VXDIHXMEHHHQRD-YFKPBYRVSA-N	1	1	184.195	-0.238	10	10		ABCEMO
NC(=O)c1ccc(O)c(C[NH3+])c1	95722470	169219674	/nfs/dbraw/zinc/21/96/74/169219674.db2.gz	YCDLQWMUFCMTHB-UHFFFAOYSA-N	1	1	166.180	-0.050	10	10		ABCEMO
NC(=O)c1cccc(C[NH3+])c1O	95720395	169224053	/nfs/dbraw/zinc/22/40/53/169224053.db2.gz	RFCWPALQNUECJH-UHFFFAOYSA-N	1	1	166.180	-0.050	10	10		ABCEMO
O=C([C@@H]1CNCCO1)[n+]1ccccc1	34064815	169362328	/nfs/dbraw/zinc/36/23/28/169362328.db2.gz	CXEVXNAZPAKRBA-VIFPVBQESA-N	1	1	193.226	-0.397	10	10		ABCEMO
O=C([C@H]1CNCCO1)[n+]1ccccc1	34064816	169362752	/nfs/dbraw/zinc/36/27/52/169362752.db2.gz	CXEVXNAZPAKRBA-SECBINFHSA-N	1	1	193.226	-0.397	10	10		ABCEMO
NC(=O)c1ccc(O)c([C@@H]([NH3+])CO)c1	72191331	171109377	/nfs/dbraw/zinc/10/93/77/171109377.db2.gz	UKGBEPCCQHSACB-ZETCQYMHSA-N	1	1	196.206	-0.517	10	10		ABCEMO
NC(=O)c1ccc(O)c([C@H]([NH3+])CO)c1	72197776	171109436	/nfs/dbraw/zinc/10/94/36/171109436.db2.gz	UKGBEPCCQHSACB-SSDOTTSWSA-N	1	1	196.206	-0.517	10	10		ABCEMO
[NH3+][C@H]1C(=O)N[C@@H]1c1ccccc1O	74306514	572611968	/nfs/dbraw/zinc/61/19/68/572611968.db2.gz	GWIIGNNVEWXHAC-HTQZYQBOSA-N	1	1	178.191	-0.110	10	10		ABCEMO
N#[N+]C=C([O-])C1CC[NH2+]CC1	259261538	573995139	/nfs/dbraw/zinc/99/51/39/573995139.db2.gz	LNMJNCMQWVXFRP-UHFFFAOYSA-N	1	1	153.185	-0.144	10	10		ABCEMO
Cn1ccnc1C1=C[C@H](N)C[NH2+]C1	675078818	566312091	/nfs/dbraw/zinc/31/20/91/566312091.db2.gz	UESUDPOBVPXGPB-QMMMGPOBSA-N	1	1	178.239	-0.266	10	10		ABCEMO
Cn1ccnc1C1=C[C@@H](N)C[NH2+]C1	675078817	566313136	/nfs/dbraw/zinc/31/31/36/566313136.db2.gz	UESUDPOBVPXGPB-MRVPVSSYSA-N	1	1	178.239	-0.266	10	10		ABCEMO
[NH3+][C@@H]1C(=O)N[C@@H]1c1ccc(O)c(O)c1	74247173	572495248	/nfs/dbraw/zinc/49/52/48/572495248.db2.gz	GIZKYLWSFBZPOC-JGVFFNPUSA-N	1	1	194.190	-0.404	10	10		ABCEMO
[NH3+][C@H]1C(=O)N[C@@H]1c1ccc(O)c(O)c1	74247175	572497206	/nfs/dbraw/zinc/49/72/06/572497206.db2.gz	GIZKYLWSFBZPOC-HTQZYQBOSA-N	1	1	194.190	-0.404	10	10		ABCEMO
[NH3+][C@H]1C(=O)N[C@H]1c1ccc(O)c(O)c1	74247176	572496855	/nfs/dbraw/zinc/49/68/55/572496855.db2.gz	GIZKYLWSFBZPOC-SFYZADRCSA-N	1	1	194.190	-0.404	10	10		ABCEMO
[NH3+][C@@H]1C(=O)N[C@H]1c1ccc(O)c(O)c1	74247174	572497330	/nfs/dbraw/zinc/49/73/30/572497330.db2.gz	GIZKYLWSFBZPOC-YUMQZZPRSA-N	1	1	194.190	-0.404	10	10		ABCEMO
[NH3+][C@@H]1C(=O)N[C@@H]1c1ccccc1O	74306512	572612762	/nfs/dbraw/zinc/61/27/62/572612762.db2.gz	GWIIGNNVEWXHAC-JGVFFNPUSA-N	1	1	178.191	-0.110	10	10		ABCEMO
[NH3+][C@H]1C(=O)N[C@H]1c1ccccc1O	74306516	572613201	/nfs/dbraw/zinc/61/32/01/572613201.db2.gz	GWIIGNNVEWXHAC-SFYZADRCSA-N	1	1	178.191	-0.110	10	10		ABCEMO
[NH3+][C@@H]1C(=O)N[C@H]1c1ccccc1O	74306513	572615130	/nfs/dbraw/zinc/61/51/30/572615130.db2.gz	GWIIGNNVEWXHAC-YUMQZZPRSA-N	1	1	178.191	-0.110	10	10		ABCEMO
[NH3+]CCc1nc2c([nH]1)C[S@@](=O)CC2	75125099	572827827	/nfs/dbraw/zinc/82/78/27/572827827.db2.gz	UTKSKYMTGGBYOH-CYBMUJFWSA-N	1	1	199.279	-0.284	10	10		ABCEMO
[NH3+]CCc1nc2c([nH]1)C[S@](=O)CC2	75125096	572827655	/nfs/dbraw/zinc/82/76/55/572827655.db2.gz	UTKSKYMTGGBYOH-ZDUSSCGKSA-N	1	1	199.279	-0.284	10	10		ABCEMO
NCC[NH2+]Cc1ccc(O)c(O)c1O	236264056	572879750	/nfs/dbraw/zinc/87/97/50/572879750.db2.gz	BZSCQYKLNFERSR-UHFFFAOYSA-N	1	1	198.222	-0.148	10	10		ABCEMO
S=CC1=[NH+]CCN1	104609016	573067935	/nfs/dbraw/zinc/06/79/35/573067935.db2.gz	FIHPFDWLYHUGQE-UHFFFAOYSA-N	1	1	114.173	-0.012	10	10		ABCEMO
O=S(=O)=C1CC=C[NH2+]C1	104707842	573207852	/nfs/dbraw/zinc/20/78/52/573207852.db2.gz	FBPMXDIXSDERTI-UHFFFAOYSA-N	1	1	145.183	-0.455	10	10		ABCEMO
CC(=O)C(=O)C[NH3+]	122650843	573785750	/nfs/dbraw/zinc/78/57/50/573785750.db2.gz	QRJCWWNEDMONRF-UHFFFAOYSA-N	1	1	101.105	-0.897	10	10		ABCEMO