smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1nc(C(=O)[O-])c(=O)[n-]c1=S	1683988	169059104	/nfs/dbraw/zinc/05/91/04/169059104.db2.gz	RABODVWGDSGQRK-UHFFFAOYSA-N	-2	1	187.180	-0.464	40	0		ABABML
Nc1nc([O-])c(N=O)c(=O)[n-]1	18251593	169306182	/nfs/dbraw/zinc/30/61/82/169306182.db2.gz	NXTPQVKFPBRMRH-UHFFFAOYSA-N	-2	1	156.101	-0.544	40	0		ABABML
O=C1[N-]S(=O)(=O)c2cccc([O-])c21	1400678	169388329	/nfs/dbraw/zinc/38/83/29/169388329.db2.gz	XAPBTHFURNHTFN-UHFFFAOYSA-N	-2	1	199.187	-0.176	40	0		ABABML
O=C1[N-]C=NC(C(=O)[O-])C1=O	95635315	171136674	/nfs/dbraw/zinc/13/66/74/171136674.db2.gz	XQRRDUISATZZSV-UHFFFAOYSA-N	-2	1	156.097	-0.414	40	0	in-vitro	ABABML
CN(CC(=O)[O-])C[P@](=O)([O-])O	2568870	342977808	/nfs/dbraw/zinc/97/78/08/342977808.db2.gz	SGVDYFNFBJGOHB-UHFFFAOYSA-N	-2	1	183.100	-0.862	40	0	in-vitro	ABABML
Cc1nc2nc(=O)[n-]c([O-])c2[nH]1	5037440	342998118	/nfs/dbraw/zinc/99/81/18/342998118.db2.gz	RTAPDZBZLSXHQQ-UHFFFAOYSA-N	-2	1	166.140	-0.752	40	0	biogenic,in-vitro	ABABML
Cc1[n-]n(CC(=O)[O-])c(=O)c1C	14628924	343039338	/nfs/dbraw/zinc/03/93/38/343039338.db2.gz	IQNDMIIIFDSSMJ-BYPYZUCNSA-N	-2	1	170.168	-0.075	40	0		ABABML
Cc1cc(=O)[n-]c(COCC(=O)[O-])n1	62714054	343377682	/nfs/dbraw/zinc/37/76/82/343377682.db2.gz	HZECRIWVIUWIPQ-UHFFFAOYSA-N	-2	1	198.178	-0.320	40	0		ABABML
CC1=NC(C(=O)[O-])C(=O)C(=O)[N-]1	84235577	343632691	/nfs/dbraw/zinc/63/26/91/343632691.db2.gz	FUTPBJCUJFNKLP-UHFFFAOYSA-N	-2	1	170.124	-0.518	40	0	in-vitro	ABABML
Cc1nnc2[n-]c([S-])nn2c1=O	100128291	343711478	/nfs/dbraw/zinc/71/14/78/343711478.db2.gz	QRZNBVUDBWQWLH-UHFFFAOYSA-N	-2	1	183.196	-0.590	40	0		ABABML
Cc1[n-]n(CC(=O)[O-])c(=O)c1C	100535839	343718647	/nfs/dbraw/zinc/71/86/47/343718647.db2.gz	IQNDMIIIFDSSMJ-SCSAIBSYSA-N	-2	1	170.168	-0.075	40	0		ABABML
O=P([O-])([O-])CO	8383231	351356222	/nfs/dbraw/zinc/35/62/22/351356222.db2.gz	GTTBQSNGUYHPNK-UHFFFAOYSA-N	-2	1	112.021	-0.886	40	0	in-vitro	ABABML
O=c1cc2[nH][nH]c(=S)n2c(=O)[nH]1	13464962	351369110	/nfs/dbraw/zinc/36/91/10/351369110.db2.gz	VOLZKSZUTGHBFI-UHFFFAOYSA-N	-2	1	184.180	-0.176	40	0		ABABML
O=c1[n-]c(=S)nc2[n-]cnn12	16954918	351381262	/nfs/dbraw/zinc/38/12/62/351381262.db2.gz	UTKCQXSWJWRQDU-UHFFFAOYSA-N	-2	1	169.169	-0.899	40	0		ABABML
CCOc1nc([O-])cc(=O)[n-]1	21989014	351410149	/nfs/dbraw/zinc/41/01/49/351410149.db2.gz	XAFQKMFFPFLHAC-UHFFFAOYSA-N	-2	1	156.141	-0.126	40	0		ABABML
C(SCc1nn[n-]n1)c1nn[n-]n1	4277544	1423670459	/nfs/dbraw/zinc/67/04/59/1423670459.db2.gz	UUPOABNUILWGHX-UHFFFAOYSA-N	-2	1	198.215	-0.854	40	0		ABABML
C(SCc1nnn[n-]1)c1nnn[n-]1	4277544	1423670463	/nfs/dbraw/zinc/67/04/63/1423670463.db2.gz	UUPOABNUILWGHX-UHFFFAOYSA-N	-2	1	198.215	-0.854	40	0		ABABML
O=C([O-])c1cncc(-c2nn[n-]n2)c1	26459540	1423810875	/nfs/dbraw/zinc/81/08/75/1423810875.db2.gz	MQUNUOLPVZSPEY-UHFFFAOYSA-N	-2	1	191.150	-0.040	40	0	in-vitro	ABABML
C=CC(=O)OCP(=O)([O-])[O-]	149164789	571992005	/nfs/dbraw/zinc/99/20/05/571992005.db2.gz	XAWSJTGHBIOJDJ-UHFFFAOYSA-N	-2	1	166.069	-0.149	40	0		ABABML
O=c1[nH]c2c([O-])nnc(O)c2nc1[O-]	104246954	486918294	/nfs/dbraw/zinc/91/82/94/486918294.db2.gz	YXPAOTPNTMJPCS-UHFFFAOYSA-N	-2	1	196.122	-0.758	40	0		ABABML