smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(NCC(=O)[O-])=C1C(=O)NC(=O)NC1=O	ZINC000001268795	188081981	/nfs/dbraw/zinc/08/19/81/188081981.db2.gz	PJEZALBIJIMBQT-UHFFFAOYSA-N	-1	2	227.176	-0.655	50	0		BBAALM
Cc1[nH][nH]c(=O)c1Sc1n[nH]c(=O)[n-]c1=O	ZINC000001748579	386492101	/nfs/dbraw/zinc/49/21/01/386492101.db2.gz	YEMIRCUXCUKUTG-UHFFFAOYSA-N	-1	2	241.232	-0.241	50	0		BBAALM
CCOC(OCC)[C@H](O)CO[P@](=O)([O-])O	ZINC000002384698	170316181	/nfs/dbraw/zinc/31/61/81/170316181.db2.gz	WUTWKLGSMFCXAH-ZCFIWIBFSA-N	-1	2	244.180	-0.144	50	0		BBAALM
CCOC(OCC)[C@H](O)CO[P@@](=O)([O-])O	ZINC000002384698	170316180	/nfs/dbraw/zinc/31/61/80/170316180.db2.gz	WUTWKLGSMFCXAH-ZCFIWIBFSA-N	-1	2	244.180	-0.144	50	0		BBAALM
C[C@]([NH3+])(C(=O)[O-])c1ccc([P@](=O)([O-])O)cc1	ZINC000002567716	383976599	/nfs/dbraw/zinc/97/65/99/383976599.db2.gz	PAONCRJPUQXPRW-SECBINFHSA-N	-1	2	245.171	-0.252	50	0	in-vitro	BBAALM
C[C@]([NH3+])(C(=O)[O-])c1ccc([P@@](=O)([O-])O)cc1	ZINC000002567716	383976596	/nfs/dbraw/zinc/97/65/96/383976596.db2.gz	PAONCRJPUQXPRW-SECBINFHSA-N	-1	2	245.171	-0.252	50	0	in-vitro	BBAALM
C[C@@]([NH3+])(C(=O)[O-])c1ccc([P@](=O)([O-])O)cc1	ZINC000002572804	342724956	/nfs/dbraw/zinc/72/49/56/342724956.db2.gz	PAONCRJPUQXPRW-VIFPVBQESA-N	-1	2	245.171	-0.252	50	0	in-vitro	BBAALM
C[C@@]([NH3+])(C(=O)[O-])c1ccc([P@@](=O)([O-])O)cc1	ZINC000002572804	342724954	/nfs/dbraw/zinc/72/49/54/342724954.db2.gz	PAONCRJPUQXPRW-VIFPVBQESA-N	-1	2	245.171	-0.252	50	0	in-vitro	BBAALM
C[C@H](C(=O)[O-])c1c(O)n(C)c(=O)n(C)c1=O	ZINC000002597325	371608625	/nfs/dbraw/zinc/60/86/25/371608625.db2.gz	RDHXSOJYPPJFQR-BYPYZUCNSA-N	-1	2	228.204	-0.626	50	0		BBAALM
O=C([O-])CNS(=O)(=O)C(F)(F)F	ZINC000004017409	386351396	/nfs/dbraw/zinc/35/13/96/386351396.db2.gz	XJBOVNHJBAOYQC-UHFFFAOYSA-N	-1	2	207.129	-0.490	50	0		BBAALM
O=C([O-])CSc1nc(O)cc(=O)[nH]1	ZINC000004141288	388391880	/nfs/dbraw/zinc/39/18/80/388391880.db2.gz	YTAOKYKEBDONAE-UHFFFAOYSA-N	-1	2	202.191	-0.793	50	0		BBAALM
N=C1NC(=O)[C@@H](CC(=O)NCCC(=O)[O-])S1	ZINC000004223090	181207620	/nfs/dbraw/zinc/20/76/20/181207620.db2.gz	FKPLHFYIMHMNBM-SCSAIBSYSA-N	-1	2	245.260	-0.866	50	0		BBAALM
N=C1NC(=O)[C@H](CC(=O)NCCC(=O)[O-])S1	ZINC000004223091	181208171	/nfs/dbraw/zinc/20/81/71/181208171.db2.gz	FKPLHFYIMHMNBM-BYPYZUCNSA-N	-1	2	245.260	-0.866	50	0		BBAALM
Cc1nc2[nH]c(CC(=O)[O-])nn2c(=O)c1C	ZINC000004386286	342747477	/nfs/dbraw/zinc/74/74/77/342747477.db2.gz	UHGZVSLUJAYDGG-UHFFFAOYSA-N	-1	2	222.204	-0.338	50	0		BBAALM
CCOC(OCC)[C@@H](O)CO[P@](=O)([O-])O	ZINC000004521532	170315851	/nfs/dbraw/zinc/31/58/51/170315851.db2.gz	WUTWKLGSMFCXAH-LURJTMIESA-N	-1	2	244.180	-0.144	50	0		BBAALM
CCOC(OCC)[C@@H](O)CO[P@@](=O)([O-])O	ZINC000004521532	170315849	/nfs/dbraw/zinc/31/58/49/170315849.db2.gz	WUTWKLGSMFCXAH-LURJTMIESA-N	-1	2	244.180	-0.144	50	0		BBAALM
Cc1nn2c(nc(C)c(CC(=O)[O-])c2=O)[nH]1	ZINC000004945240	180058962	/nfs/dbraw/zinc/05/89/62/180058962.db2.gz	RLZMZFPEHYVBCN-UHFFFAOYSA-N	-1	2	222.204	-0.338	50	0		BBAALM
O=C([O-])CSC1=NC(=O)CC(=O)N1	ZINC000005045289	384097618	/nfs/dbraw/zinc/09/76/18/384097618.db2.gz	YTJOPYHZSBFXSN-UHFFFAOYSA-N	-1	2	202.191	-0.348	50	0		BBAALM
CSc1nn2c(ncc(C(=O)[O-])c2=O)[nH]1	ZINC000005559308	346254380	/nfs/dbraw/zinc/25/43/80/346254380.db2.gz	UUOBWAONCQSGEJ-UHFFFAOYSA-N	-1	2	226.217	-0.162	50	0		BBAALM
CCSc1nnc2c(=O)[nH]c(=O)nc-2[n-]1	ZINC000005690611	346912509	/nfs/dbraw/zinc/91/25/09/346912509.db2.gz	WXWKJZYWQWDKEB-UHFFFAOYSA-N	-1	2	225.233	-0.487	50	0		BBAALM
C[C@@H](C(=O)[O-])c1c(O)n(C)c(=O)n(C)c1=O	ZINC000005696607	346915673	/nfs/dbraw/zinc/91/56/73/346915673.db2.gz	RDHXSOJYPPJFQR-SCSAIBSYSA-N	-1	2	228.204	-0.626	50	0		BBAALM
CCCSc1nnc2c(=O)[nH]c(=O)nc-2[n-]1	ZINC000005714277	169342148	/nfs/dbraw/zinc/34/21/48/169342148.db2.gz	OHBJXBSQANAXSU-UHFFFAOYSA-N	-1	2	239.260	-0.097	50	0		BBAALM
Cc1cc(=O)n2nc(CC(=O)[O-])[nH]c2n1	ZINC000009059344	178200955	/nfs/dbraw/zinc/20/09/55/178200955.db2.gz	NLZDCLOBXMWJMM-UHFFFAOYSA-N	-1	2	208.177	-0.235	50	0		BBAALM
Cc1cc(C(=O)[O-])c2c(=O)[nH]c(=O)nc-2[nH]1	ZINC000012394555	384317785	/nfs/dbraw/zinc/31/77/85/384317785.db2.gz	QJUUOWQDOGTYRW-UHFFFAOYSA-N	-1	2	221.172	-0.382	50	0		BBAALM
Cc1cc(=O)n2nc(CC(=O)[O-])[nH]c2n1	ZINC000018122147	342931959	/nfs/dbraw/zinc/93/19/59/342931959.db2.gz	CGAFFDYYFREHLJ-UHFFFAOYSA-N	-1	2	208.177	-0.647	50	0		BBAALM
Cc1nn2c(nc(CC(=O)[O-])cc2=O)[nH]1	ZINC000020134467	180114378	/nfs/dbraw/zinc/11/43/78/180114378.db2.gz	MDBDGTMZXYXIGD-UHFFFAOYSA-N	-1	2	208.177	-0.235	50	0		BBAALM
O=C([O-])c1c[nH]c2nc(=O)[nH]c(=O)c-2c1	ZINC000024208320	343070577	/nfs/dbraw/zinc/07/05/77/343070577.db2.gz	PCCNUUFPHRNLKB-UHFFFAOYSA-N	-1	2	207.145	-0.278	50	0		BBAALM
Nn1c(=O)[nH]c(=O)c(CCCCC(=O)[O-])c1O	ZINC000025578674	384854862	/nfs/dbraw/zinc/85/48/62/384854862.db2.gz	IJQBYQQOQJHJHC-UHFFFAOYSA-N	-1	2	243.219	-0.834	50	0		BBAALM
Nn1c(=O)[nH]c(O)c(CCCCC(=O)[O-])c1=O	ZINC000025578674	384854854	/nfs/dbraw/zinc/85/48/54/384854854.db2.gz	IJQBYQQOQJHJHC-UHFFFAOYSA-N	-1	2	243.219	-0.834	50	0		BBAALM
CNS(=O)(=O)c1ccc[nH+]c1NN	ZINC000035358352	383855969	/nfs/dbraw/zinc/85/59/69/383855969.db2.gz	FQADNJGQMQVSGM-UHFFFAOYSA-N	-1	2	202.239	-0.725	50	0		BBAALM
Nc1nc(O)c(CCC[C@H](O)C(=O)[O-])c(=O)[nH]1	ZINC000039438675	356370467	/nfs/dbraw/zinc/37/04/67/356370467.db2.gz	YFSXPLJQLVWMKD-YFKPBYRVSA-N	-1	2	243.219	-0.762	50	0		BBAALM
Nc1nc(O)c(CCC[C@@H](O)C(=O)[O-])c(=O)[nH]1	ZINC000039438676	356370400	/nfs/dbraw/zinc/37/04/00/356370400.db2.gz	YFSXPLJQLVWMKD-RXMQYKEDSA-N	-1	2	243.219	-0.762	50	0		BBAALM
O=C([O-])c1nn(-c2ccccc2)c(=O)[nH]c1=O	ZINC000049455024	182596356	/nfs/dbraw/zinc/59/63/56/182596356.db2.gz	PJHXQEHYVTVKOF-UHFFFAOYSA-N	-1	2	233.183	-0.381	50	0		BBAALM
Cc1cc(C(=O)[O-])[nH]c2nc(=O)[nH]c(=O)c1-2	ZINC000049538514	187270276	/nfs/dbraw/zinc/27/02/76/187270276.db2.gz	QWFSZGNCFXZWPF-UHFFFAOYSA-N	-1	2	221.172	-0.382	50	0		BBAALM
Cc1nc2cc[nH]n2c(=O)c1CC(=O)[O-]	ZINC000057218689	384932891	/nfs/dbraw/zinc/93/28/91/384932891.db2.gz	WXMVGUOCDXLNDQ-UHFFFAOYSA-N	-1	2	207.189	-0.042	50	0		BBAALM
O=C([O-])Cc1nn2c(nc3c(c2=O)CCCC3)[nH]1	ZINC000100001893	385574877	/nfs/dbraw/zinc/57/48/77/385574877.db2.gz	CSRJCSXOPMYRSO-UHFFFAOYSA-N	-1	2	248.242	-0.077	50	0		BBAALM
Cc1nn2c(nc(CC(=O)[O-])cc2=O)[nH]1	ZINC000100003320	180060672	/nfs/dbraw/zinc/06/06/72/180060672.db2.gz	ABVLTJQRSRBKRN-UHFFFAOYSA-N	-1	2	208.177	-0.647	50	0		BBAALM
CCOC(=O)c1c[nH]n(CC(=O)[O-])c1=N	ZINC000100819862	410320589	/nfs/dbraw/zinc/32/05/89/410320589.db2.gz	FBHJPZKIVWHYMK-UHFFFAOYSA-N	-1	2	213.193	-0.443	50	0		BBAALM
O=C([O-])Cn1nc(Br)[nH]c1=O	ZINC000216624722	385870131	/nfs/dbraw/zinc/87/01/31/385870131.db2.gz	VYDIQLIBFZZDIC-UHFFFAOYSA-N	-1	2	221.998	-0.169	50	0		BBAALM
CS(=O)(=O)Nc1ncc(C(=O)[O-])o1	ZINC000725256520	538057551	/nfs/dbraw/zinc/05/75/51/538057551.db2.gz	RSYDISYADRTVCN-UHFFFAOYSA-N	-1	2	206.179	-0.256	50	0		BBAALM
CC(C)C[C@H](NC(=O)C1=NNC(=O)C1)C(=O)[O-]	ZINC000819966781	587008671	/nfs/dbraw/zinc/00/86/71/587008671.db2.gz	DTADXIJHNZCLBR-ZETCQYMHSA-N	-1	2	241.247	-0.522	50	0		BBAALM