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)C[C@@H](c1ccc(OCC(=O)[O-])c(OC)c1)c1c([O-])nc2ccccn2c1=O	ZINC000205944068	557368128	/nfs/dbraw/zinc/36/81/28/557368128.db2.gz	VUYHSLGLGOWISW-ZDUSSCGKSA-N	-2	1	428.397	1.567	50	0		IDAAML
COC(=O)C[C@H](c1ccc(OC)c(OC)c1C(=O)[O-])c1c([O-])nc2ccccn2c1=O	ZINC000205957266	557389854	/nfs/dbraw/zinc/38/98/54/557389854.db2.gz	CYJZNTOZOQPCDD-GFCCVEGCSA-N	-2	1	428.397	1.811	50	0		IDAAML
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(CC(=O)N3CCCC3)CC2)c2ccc(F)cc21	ZINC000036356879	569084461	/nfs/dbraw/zinc/08/44/61/569084461.db2.gz	YGWIPOIYLUPEAI-OAQYLSRUSA-N	-2	1	446.479	1.231	50	0		IDAAML
CCC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)c1C	ZINC000023144793	557068285	/nfs/dbraw/zinc/06/82/85/557068285.db2.gz	WKHBTQZDNXQCBP-UHFFFAOYSA-N	-2	1	447.469	1.954	50	0		IDAAML
CCOC(=O)N1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000031819281	557294371	/nfs/dbraw/zinc/29/43/71/557294371.db2.gz	AYFGJSPDGPZFDG-IBGZPJMESA-N	-2	1	446.460	1.871	50	0		IDAAML
Cn1cnnc1-c1cccc([N-]S(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)c1	ZINC000032592734	556406926	/nfs/dbraw/zinc/40/69/26/556406926.db2.gz	JUYWKAKEKBEGQM-UHFFFAOYSA-N	-2	1	443.441	1.093	50	0		IDAAML
CC(=O)N1c2ccc(S(=O)(=O)[N-]c3ccc(C(=O)NCC(=O)[O-])cc3)cc2C[C@H]1C	ZINC000013460085	556506472	/nfs/dbraw/zinc/50/64/72/556506472.db2.gz	CHMFRLSYKZFPNS-GFCCVEGCSA-N	-2	1	431.470	1.599	50	0		IDAAML
O=C([O-])c1cc(NS(=O)(=O)c2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)cnc1Cl	ZINC000079103011	556737259	/nfs/dbraw/zinc/73/72/59/556737259.db2.gz	FASQRJGTJVGTTL-SECBINFHSA-N	-2	1	439.833	1.672	50	0		IDAAML
Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1S(=O)(=O)N1CCOCC1	ZINC000008686684	562962796	/nfs/dbraw/zinc/96/27/96/562962796.db2.gz	XVQIDARHBXCMAX-UHFFFAOYSA-N	-2	1	440.499	1.515	50	0		IDAAML
Cc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000035343883	568880563	/nfs/dbraw/zinc/88/05/63/568880563.db2.gz	LLRKUQFMSXJMAR-UHFFFAOYSA-N	-2	1	440.499	1.515	50	0		IDAAML
CN(C)C(=O)CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1	ZINC000036358663	569085294	/nfs/dbraw/zinc/08/52/94/569085294.db2.gz	IZYNBOBEIYSICL-IBGZPJMESA-N	-2	1	436.896	1.211	50	0		IDAAML
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(CC(=O)N3CCCC3)CC2)c2ccccc21	ZINC000036365680	569086986	/nfs/dbraw/zinc/08/69/86/569086986.db2.gz	KIQHVXKXTMTKIN-NRFANRHFSA-N	-2	1	428.489	1.092	50	0		IDAAML
O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(NC(=O)C4CC4)c3)cc21	ZINC000023144827	527607783	/nfs/dbraw/zinc/60/77/83/527607783.db2.gz	WSYOLJUQNBRLRS-UHFFFAOYSA-N	-2	1	445.453	1.646	50	0		IDAAML
CCOC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(I)cc3)c(=O)c1-2	ZINC000101012155	557213654	/nfs/dbraw/zinc/21/36/54/557213654.db2.gz	KLRWODOACYEKKV-KOLCDFICSA-N	-2	1	442.169	1.065	50	0		IDAAML
C[C@@H](Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)cc1)C(=O)[O-]	ZINC000170594912	569141564	/nfs/dbraw/zinc/14/15/64/569141564.db2.gz	HRJMVQVIJNTONF-LBPRGKRZSA-N	-3	1	448.453	1.561	50	0		IDAAML
C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])C(=O)N1CCOCC1	ZINC000078720273	569318606	/nfs/dbraw/zinc/31/86/06/569318606.db2.gz	PGEYOTBLLNSEEH-GFCCVEGCSA-N	-2	1	439.515	1.232	50	0		IDAAML
O=C([O-])c1cc(NS(=O)(=O)c2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)cnc1Cl	ZINC000079103018	556737402	/nfs/dbraw/zinc/73/74/02/556737402.db2.gz	FASQRJGTJVGTTL-VIFPVBQESA-N	-2	1	439.833	1.672	50	0		IDAAML
CCOC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(I)cc3)c(=O)c1-2	ZINC000101012151	557213645	/nfs/dbraw/zinc/21/36/45/557213645.db2.gz	KLRWODOACYEKKV-MWLCHTKSSA-N	-2	1	442.169	1.065	50	0		IDAAML
CN(C)C(=O)CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1	ZINC000036358664	569085192	/nfs/dbraw/zinc/08/51/92/569085192.db2.gz	IZYNBOBEIYSICL-LJQANCHMSA-N	-2	1	436.896	1.211	50	0		IDAAML
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc(C)cc(=O)[n-]3)cc2)n1	ZINC000002730516	555803787	/nfs/dbraw/zinc/80/37/87/555803787.db2.gz	REFAOWXVIKLTLG-UHFFFAOYSA-N	-2	1	446.514	1.708	50	0		IDAAML
CCOC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(I)cc3)c(=O)c1-2	ZINC000009462327	569537200	/nfs/dbraw/zinc/53/72/00/569537200.db2.gz	KLRWODOACYEKKV-GXSJLCMTSA-N	-2	1	442.169	1.065	50	0		IDAAML
CCCNc1ccc(S(N)(=O)=O)cc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1	ZINC000013250096	569151268	/nfs/dbraw/zinc/15/12/68/569151268.db2.gz	FTKGUCIYMXLFEJ-UHFFFAOYSA-N	-2	1	441.531	1.974	50	0		IDAAML
CCc1ccc(-c2nc3[nH]c(=O)[n-]c([O-])c-3c2-c2c(=O)[nH]c(=O)[nH]c2-n2cccc2)cc1	ZINC000020896849	523853021	/nfs/dbraw/zinc/85/30/21/523853021.db2.gz	GBNKEMKAEIJYNA-UHFFFAOYSA-N	-2	1	430.424	1.608	50	0		IDAAML
O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	ZINC000003409025	562935265	/nfs/dbraw/zinc/93/52/65/562935265.db2.gz	ZNZQSDAQYZDGJD-UHFFFAOYSA-N	-2	1	426.472	1.207	50	0		IDAAML
Cc1cc(Br)cc(C(=O)[O-])c1[N-]S(=O)(=O)c1ccc(S(N)(=O)=O)cc1	ZINC000078808895	569319179	/nfs/dbraw/zinc/31/91/79/569319179.db2.gz	UXDUZHRNJGHRCC-UHFFFAOYSA-N	-2	1	449.304	1.904	50	0		IDAAML
Cc1nonc1CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000040267365	569497400	/nfs/dbraw/zinc/49/74/00/569497400.db2.gz	QJNWPSQLCRSENU-LJQANCHMSA-N	-2	1	431.424	1.500	50	0		IDAAML
Nc1cc(=O)[n-]c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)n1	ZINC000054362747	568940710	/nfs/dbraw/zinc/94/07/10/568940710.db2.gz	QVANTVREKNSASC-UHFFFAOYSA-N	-2	1	438.516	1.340	50	0		IDAAML
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(CC(=O)N3CCCC3)CC2)c2ccc(F)cc21	ZINC000036356878	569084471	/nfs/dbraw/zinc/08/44/71/569084471.db2.gz	YGWIPOIYLUPEAI-NRFANRHFSA-N	-2	1	446.479	1.231	50	0		IDAAML
COCCOc1cc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c(C(=O)[O-])cc1OC	ZINC000010511860	569582671	/nfs/dbraw/zinc/58/26/71/569582671.db2.gz	LSAXBLMFYXMOSY-UHFFFAOYSA-N	-2	1	439.442	1.991	50	0		IDAAML
COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1[N-]S(C)(=O)=O	ZINC000032595850	556408037	/nfs/dbraw/zinc/40/80/37/556408037.db2.gz	RVFHTGPOSNUGCT-CSKARUKUSA-N	-3	1	426.472	1.965	50	0		IDAAML
O=C([O-])[C@@H]1Cc2cc(I)c([O-])c(I)c2CN1	ZINC000085223727	557100919	/nfs/dbraw/zinc/10/09/19/557100919.db2.gz	FGHLNNQVWGFFNZ-ZETCQYMHSA-N	-2	1	444.994	1.700	50	0		IDAAML
Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008577213	562949557	/nfs/dbraw/zinc/94/95/57/562949557.db2.gz	ZUQBAQVRAURMCL-DOMZBBRYSA-N	-2	1	443.460	1.029	50	0	investigational	IDAAML
CC(=O)N1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Br)ccc23)CC1	ZINC000036353311	569083891	/nfs/dbraw/zinc/08/38/91/569083891.db2.gz	OVTAJQDPZLOQGB-QGZVFWFLSA-N	-2	1	438.278	1.778	50	0		IDAAML
C[C@H](Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)cc1)C(=O)[O-]	ZINC000170594913	569141585	/nfs/dbraw/zinc/14/15/85/569141585.db2.gz	HRJMVQVIJNTONF-GFCCVEGCSA-N	-3	1	448.453	1.561	50	0		IDAAML
Cn1cc(C(=O)[O-])c(-c2ccc([N-]S(=O)(=O)c3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2)n1	ZINC000048310901	557060620	/nfs/dbraw/zinc/06/06/20/557060620.db2.gz	VJKKSMRNVPAZQL-UHFFFAOYSA-N	-4	1	445.409	1.983	50	0		IDAAML
CC(=O)N1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Br)ccc23)CC1	ZINC000036353308	569083961	/nfs/dbraw/zinc/08/39/61/569083961.db2.gz	OVTAJQDPZLOQGB-KRWDZBQOSA-N	-2	1	438.278	1.778	50	0		IDAAML
C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])C(=O)N1CCOCC1	ZINC000078720270	569318587	/nfs/dbraw/zinc/31/85/87/569318587.db2.gz	PGEYOTBLLNSEEH-LBPRGKRZSA-N	-2	1	439.515	1.232	50	0		IDAAML
COc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)c(C(=O)[O-])c1	ZINC000095445377	569367137	/nfs/dbraw/zinc/36/71/37/569367137.db2.gz	SRDLBGJAXHYYKN-UHFFFAOYSA-N	-2	1	426.472	1.635	50	0		IDAAML
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	ZINC000009126183	569504879	/nfs/dbraw/zinc/50/48/79/569504879.db2.gz	ATNRCEHKAMMUMZ-UHFFFAOYSA-N	-2	1	426.472	1.474	50	0		IDAAML
CNC(=O)c1ccc(S(=O)(=O)[N-]c2cc(OCCOC)c(OC)cc2C(=O)[O-])cc1	ZINC000010512161	569582627	/nfs/dbraw/zinc/58/26/27/569582627.db2.gz	YJGDLNASLRFURZ-UHFFFAOYSA-N	-2	1	438.458	1.579	50	0		IDAAML
O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCOCC3)c2)c1	ZINC000013040500	556446238	/nfs/dbraw/zinc/44/62/38/556446238.db2.gz	SODBWYGHUMZNEF-UHFFFAOYSA-N	-2	1	426.472	1.207	50	0		IDAAML
COC(=O)C[C@@H](c1ccc(OC)c(OC)c1C(=O)[O-])c1c([O-])nc2ccccn2c1=O	ZINC000205957290	557389794	/nfs/dbraw/zinc/38/97/94/557389794.db2.gz	CYJZNTOZOQPCDD-LBPRGKRZSA-N	-2	1	428.397	1.811	50	0		IDAAML
O=CN1CCN([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1	ZINC000036353705	569084041	/nfs/dbraw/zinc/08/40/41/569084041.db2.gz	XQAKIYUWDNYGKN-QGZVFWFLSA-N	-2	1	438.278	1.778	50	0		IDAAML
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(CC(=O)N3CCCC3)CC2)c2ccccc21	ZINC000036365682	569086933	/nfs/dbraw/zinc/08/69/33/569086933.db2.gz	KIQHVXKXTMTKIN-OAQYLSRUSA-N	-2	1	428.489	1.092	50	0		IDAAML
COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]c2ccccc2[N-]S(C)(=O)=O)c1	ZINC000032833515	556417604	/nfs/dbraw/zinc/41/76/04/556417604.db2.gz	MENWCTPFTHUYGR-UHFFFAOYSA-N	-2	1	442.471	1.432	50	0		IDAAML
COc1ccc(/C=C\C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1[N-]S(C)(=O)=O	ZINC000096401578	569400504	/nfs/dbraw/zinc/40/05/04/569400504.db2.gz	RVFHTGPOSNUGCT-NTMALXAHSA-N	-3	1	426.472	1.965	50	0		IDAAML
CC(=O)N1c2ccc(S(=O)(=O)[N-]c3ccc(C(=O)NCC(=O)[O-])cc3)cc2C[C@@H]1C	ZINC000013460087	556506448	/nfs/dbraw/zinc/50/64/48/556506448.db2.gz	CHMFRLSYKZFPNS-LBPRGKRZSA-N	-2	1	431.470	1.599	50	0		IDAAML
O=C([O-])[C@H]1Cc2cc(I)c([O-])c(I)c2CN1	ZINC000085223730	557100927	/nfs/dbraw/zinc/10/09/27/557100927.db2.gz	FGHLNNQVWGFFNZ-SSDOTTSWSA-N	-2	1	444.994	1.700	50	0		IDAAML
COC(=O)C[C@H](c1ccc(OCC(=O)[O-])c(OC)c1)c1c([O-])nc2ccccn2c1=O	ZINC000205944050	557368202	/nfs/dbraw/zinc/36/82/02/557368202.db2.gz	VUYHSLGLGOWISW-CYBMUJFWSA-N	-2	1	428.397	1.567	50	0		IDAAML
Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000008876451	562965586	/nfs/dbraw/zinc/96/55/86/562965586.db2.gz	JTQLALMTODKNTM-GOSISDBHSA-N	-2	1	438.436	1.278	50	0	biogenic	IDAAML
O=CN1CCN([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1	ZINC000036353704	569084114	/nfs/dbraw/zinc/08/41/14/569084114.db2.gz	XQAKIYUWDNYGKN-KRWDZBQOSA-N	-2	1	438.278	1.778	50	0		IDAAML
Cn1cc(I)c(C(=O)[N-]n2c(=O)c3ccccc3[n-]c2=S)n1	ZINC000002789952	556139309	/nfs/dbraw/zinc/13/93/09/556139309.db2.gz	YLTIDXUQIVHQET-UHFFFAOYSA-N	-2	1	427.227	1.407	50	0		IDAAML
COCCOc1cc([N-]S(=O)(=O)c2ccc3c(c2)CC(=O)N3)c(C(=O)[O-])cc1OC	ZINC000013453708	556506236	/nfs/dbraw/zinc/50/62/36/556506236.db2.gz	RGZYKPKBECEMRE-UHFFFAOYSA-N	-2	1	436.442	1.714	50	0		IDAAML
CCOC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(I)cc3)c(=O)c1-2	ZINC000009360739	569525770	/nfs/dbraw/zinc/52/57/70/569525770.db2.gz	KLRWODOACYEKKV-ONGXEEELSA-N	-2	1	442.169	1.065	50	0		IDAAML
CS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC(=O)[O-])cc2)c1	ZINC000012770819	525273090	/nfs/dbraw/zinc/27/30/90/525273090.db2.gz	MRMJLLPRVKPKJD-UHFFFAOYSA-N	-2	1	426.472	1.095	50	0		IDAAML
CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1	ZINC000032833835	556417816	/nfs/dbraw/zinc/41/78/16/556417816.db2.gz	STCDYEDNTUCPQX-UHFFFAOYSA-N	-2	1	442.515	1.981	50	0		IDAAML
COc1ccc(-c2nn(CCC(=O)[O-])cc2/C=C2\C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000025159168	568884634	/nfs/dbraw/zinc/88/46/34/568884634.db2.gz	XPEFLRDEACRDKG-UHFFFAOYSA-N	-2	1	430.442	1.797	50	0		IDAAML
COc1ccc(-c2nn(CCC(=O)[O-])cc2/C=C2/C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000025159168	568884635	/nfs/dbraw/zinc/88/46/35/568884635.db2.gz	XPEFLRDEACRDKG-UHFFFAOYSA-N	-2	1	430.442	1.797	50	0		IDAAML
COc1ccc(-c2nn(CCC(=O)[O-])cc2C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000025159168	568884638	/nfs/dbraw/zinc/88/46/38/568884638.db2.gz	XPEFLRDEACRDKG-UHFFFAOYSA-N	-2	1	430.442	1.797	50	0		IDAAML
COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(C)CC2)c1	ZINC000058009227	569444734	/nfs/dbraw/zinc/44/47/34/569444734.db2.gz	GRGFTYPZCVIXSW-UHFFFAOYSA-N	-2	1	435.502	1.955	50	0		IDAAML
CCOC(=O)N1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000031819277	569458076	/nfs/dbraw/zinc/45/80/76/569458076.db2.gz	AYFGJSPDGPZFDG-LJQANCHMSA-N	-2	1	446.460	1.871	50	0		IDAAML
Cc1nonc1CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000040267364	569497421	/nfs/dbraw/zinc/49/74/21/569497421.db2.gz	QJNWPSQLCRSENU-IBGZPJMESA-N	-2	1	431.424	1.500	50	0		IDAAML