smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCCC(=O)NCC[NH+]1CCCCC1)c2=O	ZINC000032959256	556540934	/nfs/dbraw/zinc/54/09/34/556540934.db2.gz	SZIVVLQSNKCSEK-UHFFFAOYSA-N	-1	2	432.546	1.854	50	0		IDAALM
CSc1nc(O)c(C(c2ccc(C(=O)[O-])cc2)C2C(=O)N=C(SC)NC2=O)c(=O)[nH]1	ZINC000016214102	556591405	/nfs/dbraw/zinc/59/14/05/556591405.db2.gz	JWYCRIJYCRTJQT-UHFFFAOYSA-N	-1	2	448.482	1.587	50	0		IDAALM
O=c1occ(C[NH+]2CCSCC2)c(O)c1CN1CCn2c(nnc2C(F)(F)F)C1	ZINC000101372958	557278935	/nfs/dbraw/zinc/27/89/35/557278935.db2.gz	LPCHFXFVGDGTLP-UHFFFAOYSA-N	-1	2	431.440	1.520	50	0		IDAALM
Cc1nonc1CN1CC[NH+]([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036355002	569084278	/nfs/dbraw/zinc/08/42/78/569084278.db2.gz	FNYHDMGAALFNFM-FQEVSTJZSA-N	-1	2	445.451	1.890	50	0		IDAALM
CCn1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccccc3)cc2)cn1	ZINC000017098856	523452002	/nfs/dbraw/zinc/45/20/02/523452002.db2.gz	SNFGMZOQLVFOFL-UHFFFAOYSA-N	-1	2	434.499	1.823	50	0		IDAALM
Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-]	ZINC000011867573	556667534	/nfs/dbraw/zinc/66/75/34/556667534.db2.gz	UQZGQPSBIROLEM-GFCCVEGCSA-N	-1	2	425.825	1.021	50	0		IDAALM
NC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)[O-])c1cn(CCC(=O)[O-])c2cc(Br)ccc12	ZINC000036366429	569087148	/nfs/dbraw/zinc/08/71/48/569087148.db2.gz	ZFWVMYZFVLIIIX-XJKSGUPXSA-N	-1	2	438.278	1.954	50	0		IDAALM
NC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)[O-])c1cn(CCC(=O)[O-])c2cc(Br)ccc12	ZINC000036366429	569087149	/nfs/dbraw/zinc/08/71/49/569087149.db2.gz	ZFWVMYZFVLIIIX-XJKSGUPXSA-N	-1	2	438.278	1.954	50	0		IDAALM
Cc1c2cc(Cl)c(O)cc2oc(=O)c1CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-]	ZINC000002111844	569181997	/nfs/dbraw/zinc/18/19/97/569181997.db2.gz	XGXOZGUERVOFMS-ZDUSSCGKSA-N	-1	2	439.852	1.411	50	0	biogenic	IDAALM
Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-]	ZINC000002114310	569182329	/nfs/dbraw/zinc/18/23/29/569182329.db2.gz	UQZGQPSBIROLEM-LBPRGKRZSA-N	-1	2	425.825	1.021	50	0	biogenic	IDAALM
C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)O[P@@](=O)([O-])O	ZINC000005707379	556063838	/nfs/dbraw/zinc/06/38/38/556063838.db2.gz	ZMQRJWIYMXZORG-DSWNLJKISA-N	-1	2	430.390	1.055	50	0	in-man	IDAALM
C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)O[P@](=O)([O-])O	ZINC000005707379	556063839	/nfs/dbraw/zinc/06/38/39/556063839.db2.gz	ZMQRJWIYMXZORG-DSWNLJKISA-N	-1	2	430.390	1.055	50	0	in-man	IDAALM
CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-]	ZINC000002113418	569182111	/nfs/dbraw/zinc/18/21/11/569182111.db2.gz	PQYGHQYPHFLCAW-LZVRBXCZSA-N	-1	2	438.864	1.735	50	0	biogenic	IDAALM
O=S(=O)(CC(F)(F)F)[N-]Cc1cccc(CNS(=O)(=O)CC(F)(F)F)c1	ZINC000095465330	557315304	/nfs/dbraw/zinc/31/53/04/557315304.db2.gz	ZGGHHYMTFKXVKG-UHFFFAOYSA-N	-1	2	428.376	1.650	50	0		IDAALM
Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1c(C)cc(C)c(CC(=O)[O-])c1C	ZINC000096007263	557674532	/nfs/dbraw/zinc/67/45/32/557674532.db2.gz	DXHKHPPJEPIFHX-UHFFFAOYSA-N	-1	2	430.486	1.818	50	0		IDAALM
NC(=O)[C@@H]1CCC[N@@H+]1[C@H](C(=O)[O-])c1cn(CCC(=O)[O-])c2cc(Br)ccc12	ZINC000036366427	569087173	/nfs/dbraw/zinc/08/71/73/569087173.db2.gz	ZFWVMYZFVLIIIX-BBRMVZONSA-N	-1	2	438.278	1.954	50	0		IDAALM
NC(=O)[C@@H]1CCC[N@H+]1[C@H](C(=O)[O-])c1cn(CCC(=O)[O-])c2cc(Br)ccc12	ZINC000036366427	569087174	/nfs/dbraw/zinc/08/71/74/569087174.db2.gz	ZFWVMYZFVLIIIX-BBRMVZONSA-N	-1	2	438.278	1.954	50	0		IDAALM
O=C([O-])[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccn(Cc4ccccn4)n3)cc2)C1	ZINC000065563657	569139291	/nfs/dbraw/zinc/13/92/91/569139291.db2.gz	FZHYNIRUNSUJKF-CQSZACIVSA-N	-1	2	441.469	1.565	50	0		IDAALM
O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccco2)C3=O)cc1	ZINC000002899815	555860576	/nfs/dbraw/zinc/86/05/76/555860576.db2.gz	UDGDNVDIAUWCLO-UHFFFAOYSA-N	-1	2	440.389	1.752	50	0		IDAALM
COc1cc(C(=O)[O-])c(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)c(OC)c1OC	ZINC000060353788	556730665	/nfs/dbraw/zinc/73/06/65/556730665.db2.gz	XCUHEQUJCMJLDI-UHFFFAOYSA-N	-1	2	436.446	1.802	50	0		IDAALM
COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1NS(C)(=O)=O	ZINC000032595850	556408038	/nfs/dbraw/zinc/40/80/38/556408038.db2.gz	RVFHTGPOSNUGCT-CSKARUKUSA-N	-1	2	426.472	1.965	50	0		IDAALM
Cc1nonc1CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036355004	569084320	/nfs/dbraw/zinc/08/43/20/569084320.db2.gz	FNYHDMGAALFNFM-HXUWFJFHSA-N	-1	2	445.451	1.890	50	0		IDAALM
COCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]32)C1=O	ZINC000229905182	557833953	/nfs/dbraw/zinc/83/39/53/557833953.db2.gz	XNAGHJADFQNGEY-SQJMNOBHSA-N	-1	2	448.523	1.645	50	0		IDAALM
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)c1OC	ZINC000012557295	521935047	/nfs/dbraw/zinc/93/50/47/521935047.db2.gz	RQEWUWIMWJCHQD-VOTSOKGWSA-N	-1	2	442.471	1.250	50	0		IDAALM
O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[nH]c([O-])c(S(=O)(=O)c1ccccc1)c2=O	ZINC000020530014	526520368	/nfs/dbraw/zinc/52/03/68/526520368.db2.gz	ZGJIEMRIKRBRNY-AWEZNQCLSA-N	-1	2	428.466	1.975	50	0		IDAALM
O=C([O-])c1csc(S(=O)(=O)Nc2cccc(N3C(=O)N(C4CC4)C(=O)C3O)c2)c1	ZINC000060738888	557110979	/nfs/dbraw/zinc/11/09/79/557110979.db2.gz	YUWYPYFXKRIDCU-UHFFFAOYSA-N	-1	2	437.455	1.946	50	0		IDAALM
O=C([O-])[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccn(Cc4ccccn4)n3)cc2)C1	ZINC000065563660	569139283	/nfs/dbraw/zinc/13/92/83/569139283.db2.gz	FZHYNIRUNSUJKF-AWEZNQCLSA-N	-1	2	441.469	1.565	50	0		IDAALM
COc1ccc(/C=C\C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1NS(C)(=O)=O	ZINC000096401578	569400506	/nfs/dbraw/zinc/40/05/06/569400506.db2.gz	RVFHTGPOSNUGCT-NTMALXAHSA-N	-1	2	426.472	1.965	50	0		IDAALM
COC(=O)c1c[nH]c(C(=O)OC)c1NS(=O)(=O)c1ccc(C(=O)CCC(=O)[O-])cc1	ZINC000170610498	569145003	/nfs/dbraw/zinc/14/50/03/569145003.db2.gz	MFPOEZIRMWIZKH-UHFFFAOYSA-N	-1	2	438.414	1.436	50	0		IDAALM
CC(C)n1cnc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3nncs3)cc2)c1	ZINC000089894074	569166955	/nfs/dbraw/zinc/16/69/55/569166955.db2.gz	AKKCDUPPYPZTGL-UHFFFAOYSA-N	-1	2	428.521	1.917	50	0		IDAALM
Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1	ZINC000072301185	556524524	/nfs/dbraw/zinc/52/45/24/556524524.db2.gz	MZGUFMXDHICJQZ-UHFFFAOYSA-N	-1	2	427.460	1.558	50	0		IDAALM
COC(=O)CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc1	ZINC000012508355	523101967	/nfs/dbraw/zinc/10/19/67/523101967.db2.gz	FXOSENGGUHPONV-UHFFFAOYSA-N	-1	2	448.500	1.089	50	0		IDAALM
O=C(NC[C@H]1CCCO1)c1ccc2c(c1)[nH]c([O-])c(S(=O)(=O)c1ccccc1)c2=O	ZINC000020530015	526600759	/nfs/dbraw/zinc/60/07/59/526600759.db2.gz	ZGJIEMRIKRBRNY-CQSZACIVSA-N	-1	2	428.466	1.975	50	0		IDAALM
CC[C@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-]	ZINC000011865613	556665477	/nfs/dbraw/zinc/66/54/77/556665477.db2.gz	PQYGHQYPHFLCAW-NIVTXAMTSA-N	-1	2	438.864	1.735	50	0		IDAALM
COCCN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]32)C1=O	ZINC000229905174	557833861	/nfs/dbraw/zinc/83/38/61/557833861.db2.gz	XNAGHJADFQNGEY-OFVILXPXSA-N	-1	2	448.523	1.645	50	0		IDAALM