smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[n-]c(=O)c(-c2c(-c3ccc(Cl)cc3)nc3[nH]c(=O)[nH]c([O-])c2-3)c(-n2cccc2)[nH]1	ZINC000020896800	527441889	/nfs/dbraw/zinc/44/18/89/527441889.db2.gz	WOPJURWSNIHCMM-UHFFFAOYSA-N	-2	3	436.815	1.699	50	0		IDAAHL
CSc1nc([O-])c(C(c2ccc(C(=O)[O-])cc2)C2C(=O)N=C(SC)NC2=O)c(=O)[n-]1	ZINC000016214102	556591407	/nfs/dbraw/zinc/59/14/07/556591407.db2.gz	JWYCRIJYCRTJQT-UHFFFAOYSA-N	-3	3	448.482	1.587	50	0		IDAAHL
CSc1nc([O-])c(C(c2ccc(C(=O)[O-])cc2)C2C(=O)N=C(SC)[N-]C2=O)c(=O)[n-]1	ZINC000016214102	556591408	/nfs/dbraw/zinc/59/14/08/556591408.db2.gz	JWYCRIJYCRTJQT-UHFFFAOYSA-N	-4	3	448.482	1.587	50	0		IDAAHL
CN(C)C(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1	ZINC000033259887	556899138	/nfs/dbraw/zinc/89/91/38/556899138.db2.gz	KLPPSJFYDKXLQH-UHFFFAOYSA-N	-2	3	446.529	1.396	50	0		IDAAHL
O=S(=O)([N-]CC(F)(F)F)c1ccc(S(=O)(=O)[N-]c2cnc(Cl)cn2)cc1	ZINC000097117314	556991440	/nfs/dbraw/zinc/99/14/40/556991440.db2.gz	GRQRNABHCOAIMF-UHFFFAOYSA-N	-2	3	430.817	1.771	50	0		IDAAHL
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1ccccc1C(=O)NCCc1ccccc1	ZINC000033330799	557333236	/nfs/dbraw/zinc/33/32/36/557333236.db2.gz	HTFIANVDESWYAA-UHFFFAOYSA-N	-2	3	428.470	1.145	50	0		IDAAHL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCCN(c3ncccn3)CC2)c2ccc(F)cc21	ZINC000105690446	557509716	/nfs/dbraw/zinc/50/97/16/557509716.db2.gz	BRGRODJDSBVZCB-LJQANCHMSA-N	-2	3	427.436	1.993	50	0		IDAAHL
COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]23)c(OC)c1	ZINC000248254712	568919093	/nfs/dbraw/zinc/91/90/93/568919093.db2.gz	RLIAYFATZPZDJF-OWSLCNJRSA-N	-2	3	440.408	1.305	50	0		IDAAHL
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(c3ncccn3)CC1)cn2CCC(=O)[O-]	ZINC000036354330	569084218	/nfs/dbraw/zinc/08/42/18/569084218.db2.gz	QKFKBVIRFPDJFC-FQEVSTJZSA-N	-2	3	439.472	1.863	50	0		IDAAHL
COc1ccc([O-])c(C(=O)N2CCN(S(=O)(=O)c3c(C)oc(C)c3C(=O)[O-])CC2)c1	ZINC000095989485	569378223	/nfs/dbraw/zinc/37/82/23/569378223.db2.gz	LQCSOOPCPOVLJQ-UHFFFAOYSA-N	-2	3	438.458	1.456	50	0		IDAAHL
O=C([O-])c1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)C2=O)cc1	ZINC000009418751	569532424	/nfs/dbraw/zinc/53/24/24/569532424.db2.gz	BGARIECHKROLBN-MRXNPFEDSA-N	-2	3	449.407	1.806	50	0		IDAAHL
COc1ccc(-c2nc3[nH]c(=O)[nH]c([O-])c-3c2-c2c(=O)[n-]c(=O)[nH]c2-n2cccc2)cc1	ZINC000020896832	523073200	/nfs/dbraw/zinc/07/32/00/523073200.db2.gz	JYRWGQOFRFZCKA-UHFFFAOYSA-N	-2	3	432.396	1.054	50	0		IDAAHL
COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]23)c(OC)c1	ZINC000229864567	568887116	/nfs/dbraw/zinc/88/71/16/568887116.db2.gz	RLIAYFATZPZDJF-BDXSIMOUSA-N	-2	3	440.408	1.305	50	0		IDAAHL
COc1ccc(OC)c([C@@H]2N[C@H](C(=O)[O-])[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]23)c1	ZINC000169700794	569076622	/nfs/dbraw/zinc/07/66/22/569076622.db2.gz	ZRBRCYWEXZDFLF-BDXSIMOUSA-N	-2	3	440.408	1.305	50	0		IDAAHL
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCCN(c3ncccn3)CC1)cn2CC(=O)[O-]	ZINC000036366120	569087124	/nfs/dbraw/zinc/08/71/24/569087124.db2.gz	HXTTVUKECAUSFZ-FQEVSTJZSA-N	-2	3	439.472	1.863	50	0		IDAAHL
Cc1c(C)[n+]([O-])c([C@H](c2ccc(Cl)cc2Cl)c2c([O-])[nH]c(=O)[n-]c2=O)n1CCO	ZINC000524733539	569127921	/nfs/dbraw/zinc/12/79/21/569127921.db2.gz	UYZDIQOOVKVBOW-CYBMUJFWSA-N	-2	3	441.271	1.152	50	0		IDAAHL
CN1CCc2c3ccccc3[nH]c2[C@@H]1c1c(=O)[n-]c(=O)n(I)c1[O-]	ZINC000020611860	523997007	/nfs/dbraw/zinc/99/70/07/523997007.db2.gz	YWQHYPHUSFBFLL-ZDUSSCGKSA-N	-2	3	438.225	1.499	50	0	biogenic	IDAAHL
COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)CC[C@@H]2NC(=O)[N-]C2=O)c1	ZINC000033023756	556693953	/nfs/dbraw/zinc/69/39/53/556693953.db2.gz	YOCWDOYFYKPVSS-HNNXBMFYSA-N	-2	3	432.458	1.423	50	0		IDAAHL
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1ccccc1C(=O)N[C@@H](C)c1ccccc1	ZINC000033330797	557113947	/nfs/dbraw/zinc/11/39/47/557113947.db2.gz	XTDIMPNTOXUQGZ-LBPRGKRZSA-N	-2	3	428.470	1.663	50	0		IDAAHL
COc1cc([C@@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=NN2C(C)=O)cc(OC)c1OC	ZINC000101495070	557288492	/nfs/dbraw/zinc/28/84/92/557288492.db2.gz	GIHMQDFFTQNRKW-LBPRGKRZSA-N	-2	3	434.474	1.872	50	0		IDAAHL
COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]23)c(OC)c1	ZINC000106937993	557534054	/nfs/dbraw/zinc/53/40/54/557534054.db2.gz	RLIAYFATZPZDJF-XSLAGTTESA-N	-2	3	440.408	1.305	50	0		IDAAHL
NC1=C2C(=O)Oc3cc([O-])ccc3[C@@H]2[C@@H]2C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]2S1	ZINC000107165758	557534732	/nfs/dbraw/zinc/53/47/32/557534732.db2.gz	LBTMGQXXYSQZIH-IJEWVQPXSA-N	-2	3	438.417	1.568	50	0		IDAAHL
CC[C@@H](C)c1c([O-])nc(SCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)[n-]c1=O	ZINC000015958247	568860255	/nfs/dbraw/zinc/86/02/55/568860255.db2.gz	QGOFAJNZBOKJRV-MCIONIFRSA-N	-2	3	430.530	1.889	50	0		IDAAHL
CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)[nH]n2)c(OC)c1	ZINC000095445232	569367104	/nfs/dbraw/zinc/36/71/04/569367104.db2.gz	FOVBDXLEVPPTMM-UHFFFAOYSA-N	-2	3	428.414	2.000	50	0		IDAAHL
COC(=O)c1sc2[n-]c(-c3cccc(S(=O)(=O)NCC(=O)[O-])c3)nc(=O)c2c1C	ZINC000012810035	522432473	/nfs/dbraw/zinc/43/24/73/522432473.db2.gz	VDRKOAFILMOFDK-UHFFFAOYSA-N	-2	3	437.455	1.110	50	0		IDAAHL
COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)CNC(=O)[C@H]3C[C@H]3C)c2)cc1	ZINC000023190421	557072260	/nfs/dbraw/zinc/07/22/60/557072260.db2.gz	VOPXWRMELMSDCT-WBMJQRKESA-N	-2	3	433.486	1.912	50	0		IDAAHL
COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)c(C(=O)[O-])c2)c1	ZINC000064580541	568934383	/nfs/dbraw/zinc/93/43/83/568934383.db2.gz	BRNWKRJMIFPOPV-UHFFFAOYSA-N	-2	3	435.502	1.955	50	0		IDAAHL
CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nn(C)cc2C(=O)OCC)cc1F	ZINC000095995675	569378614	/nfs/dbraw/zinc/37/86/14/569378614.db2.gz	BDXNHWBOLBPGSB-UHFFFAOYSA-N	-2	3	448.498	1.688	50	0		IDAAHL
CC[C@H](C)[C@@H](NC(=O)CNC(=O)CCc1c(C)c2ccc([O-])c(C)c2oc1=O)C(=O)[O-]	ZINC000011865450	556664360	/nfs/dbraw/zinc/66/43/60/556664360.db2.gz	OXOCUKWQNNKTOD-JEOXALJRSA-N	-2	3	432.473	1.780	50	0		IDAAHL
Cn1c2ccccc2c([C@@H](C(=O)[O-])N2CCN(CC(=O)N3CCCC3)CC2)c1C(=O)[O-]	ZINC000036358705	569085283	/nfs/dbraw/zinc/08/52/83/569085283.db2.gz	DZANCHZFOJJHBH-FQEVSTJZSA-N	-2	3	428.489	1.242	50	0		IDAAHL
COc1ccccc1C(=O)[N-]C(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c1ccc(C)cc1	ZINC000009986172	569298922	/nfs/dbraw/zinc/29/89/22/569298922.db2.gz	NMMBRKWMKNGFCE-VAWYXSNFSA-N	-2	3	446.481	1.394	50	0		IDAAHL
CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c1	ZINC000012848496	520805296	/nfs/dbraw/zinc/80/52/96/520805296.db2.gz	BDGNOUMTDAZBIW-UHFFFAOYSA-N	-2	3	446.485	1.065	50	0		IDAAHL
CCS(=O)(=O)c1ccc([O-])c(NC(=O)CC[N-]S(=O)(=O)c2ccccc2F)c1	ZINC000012797418	521690187	/nfs/dbraw/zinc/69/01/87/521690187.db2.gz	VLPQXSDKELIIPS-UHFFFAOYSA-N	-2	3	430.479	1.632	50	0		IDAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3Br)c(=O)c1-2	ZINC000103129574	557313122	/nfs/dbraw/zinc/31/31/22/557313122.db2.gz	WZDRINMQXQMNQM-UWVGGRQHSA-N	-2	3	445.067	1.592	50	0		IDAAHL
CC(C)CCc1c([O-])nc(SCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)[n-]c1=O	ZINC000015955560	568859964	/nfs/dbraw/zinc/85/99/64/568859964.db2.gz	RRPZKGOVHLYLHU-CABCVRRESA-N	-2	3	444.557	1.964	50	0		IDAAHL
Cn1c2ccccc2c([C@H](C(=O)[O-])N2CCN(CC(=O)N3CCCC3)CC2)c1C(=O)[O-]	ZINC000036358706	569085237	/nfs/dbraw/zinc/08/52/37/569085237.db2.gz	DZANCHZFOJJHBH-HXUWFJFHSA-N	-2	3	428.489	1.242	50	0		IDAAHL
COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(-c2ccc(C(=O)[O-])cc2)c1=O	ZINC000002133026	569185010	/nfs/dbraw/zinc/18/50/10/569185010.db2.gz	GISWXJGBESOJCZ-IBGZPJMESA-N	-2	3	448.435	1.655	50	0	biogenic	IDAAHL
COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(-c2ccc(C(=O)[O-])cc2)c1[O-]	ZINC000002133026	569185011	/nfs/dbraw/zinc/18/50/11/569185011.db2.gz	GISWXJGBESOJCZ-IBGZPJMESA-N	-2	3	448.435	1.655	50	0	biogenic	IDAAHL
Cc1c([O-])ccc2c(C)c(CCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[O-])c(=O)oc12	ZINC000002158880	569187673	/nfs/dbraw/zinc/18/76/73/569187673.db2.gz	JIYZDAQMUUEUEA-INIZCTEOSA-N	-2	3	432.473	1.780	50	0	biogenic	IDAAHL
O=S(=O)([N-]CC(F)(F)F)c1ccc(S(=O)(=O)[N-]c2nncn2C2CC2)cc1	ZINC000328594120	569317567	/nfs/dbraw/zinc/31/75/67/569317567.db2.gz	RMVWAADBTDZXJR-UHFFFAOYSA-N	-2	3	425.414	1.254	50	0		IDAAHL
COCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2c1=O	ZINC000009680004	569559947	/nfs/dbraw/zinc/55/99/47/569559947.db2.gz	SNWFYKPUGCGIIQ-UHFFFAOYSA-N	-2	3	431.470	1.714	50	0		IDAAHL
COCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2c1[O-]	ZINC000009680004	569559948	/nfs/dbraw/zinc/55/99/48/569559948.db2.gz	SNWFYKPUGCGIIQ-UHFFFAOYSA-N	-2	3	431.470	1.714	50	0		IDAAHL
COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)CC[C@H]2NC(=O)[N-]C2=O)c1	ZINC000033023759	556693942	/nfs/dbraw/zinc/69/39/42/556693942.db2.gz	YOCWDOYFYKPVSS-OAHLLOKOSA-N	-2	3	432.458	1.423	50	0		IDAAHL
Cc1cc(S(=O)(=O)[N-]c2ccc(N3CCCS3(=O)=O)cc2)ccc1OCC(=O)[O-]	ZINC000058142301	556761356	/nfs/dbraw/zinc/76/13/56/556761356.db2.gz	YRULKUHLELOKDR-UHFFFAOYSA-N	-2	3	440.499	1.799	50	0		IDAAHL
O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(OC(F)F)cc3)cc21	ZINC000022990140	557056131	/nfs/dbraw/zinc/05/61/31/557056131.db2.gz	SQOMWYOQBFNPOZ-UHFFFAOYSA-N	-2	3	428.369	1.899	50	0		IDAAHL
COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)CNC(=O)[C@@H]3C[C@@H]3C)c2)cc1	ZINC000023190413	557072346	/nfs/dbraw/zinc/07/23/46/557072346.db2.gz	VOPXWRMELMSDCT-BLLLJJGKSA-N	-2	3	433.486	1.912	50	0		IDAAHL
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1ccccc1C(=O)N[C@H](C)c1ccccc1	ZINC000033330796	557114092	/nfs/dbraw/zinc/11/40/92/557114092.db2.gz	XTDIMPNTOXUQGZ-GFCCVEGCSA-N	-2	3	428.470	1.663	50	0		IDAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3Br)c(=O)c1-2	ZINC000103129584	557313204	/nfs/dbraw/zinc/31/32/04/557313204.db2.gz	FPPTVAKOAVFKQV-IUCAKERBSA-N	-2	3	431.040	1.202	50	0		IDAAHL
NC1=C2C(=O)Oc3cc([O-])ccc3[C@@H]2[C@H]2C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]2S1	ZINC000107165753	557534786	/nfs/dbraw/zinc/53/47/86/557534786.db2.gz	LBTMGQXXYSQZIH-IIAWOOMASA-N	-2	3	438.417	1.568	50	0		IDAAHL
CN(C)c1cc([N-]S(=O)(=O)c2ccc(S(=O)(=O)[N-]CC(F)(F)F)cc2)ncn1	ZINC000225695438	557765304	/nfs/dbraw/zinc/76/53/04/557765304.db2.gz	UPQWMOJTAFSUKE-UHFFFAOYSA-N	-2	3	439.441	1.184	50	0		IDAAHL
COc1ccc(OC)c([C@@H]2N[C@H](C(=O)[O-])[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]23)c1	ZINC000245298318	568914340	/nfs/dbraw/zinc/91/43/40/568914340.db2.gz	ZRBRCYWEXZDFLF-MHORFTMASA-N	-2	3	440.408	1.305	50	0		IDAAHL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCCN(c3ncccn3)CC2)c2ccc(F)cc21	ZINC000036354062	569084076	/nfs/dbraw/zinc/08/40/76/569084076.db2.gz	BRGRODJDSBVZCB-IBGZPJMESA-N	-2	3	427.436	1.993	50	0		IDAAHL
COC(=O)CCOc1ccc(S(=O)(=O)[N-]c2c(C(=O)OC)c[n-]c2C(=O)OC)cc1	ZINC000170617693	569146922	/nfs/dbraw/zinc/14/69/22/569146922.db2.gz	FHFBGXTXQMUSBO-UHFFFAOYSA-N	-2	3	440.430	1.331	50	0		IDAAHL
CC[C@@H](C)[C@H](NC(=O)CNC(=O)CCc1c(C)c2ccc([O-])c(C)c2oc1=O)C(=O)[O-]	ZINC000002109895	569181798	/nfs/dbraw/zinc/18/17/98/569181798.db2.gz	OXOCUKWQNNKTOD-WYRIXSBYSA-N	-2	3	432.473	1.780	50	0	biogenic	IDAAHL
CCc1ccc(-c2nc3[nH]c(=O)[n-]c([O-])c-3c2-c2c(=O)[n-]c(=O)[nH]c2-n2cccc2)cc1	ZINC000020896849	523853033	/nfs/dbraw/zinc/85/30/33/523853033.db2.gz	GBNKEMKAEIJYNA-UHFFFAOYSA-N	-3	3	430.424	1.608	50	0		IDAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3Br)c(=O)c1-2	ZINC000103129572	557313252	/nfs/dbraw/zinc/31/32/52/557313252.db2.gz	WZDRINMQXQMNQM-VHSXEESVSA-N	-2	3	445.067	1.592	50	0		IDAAHL
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(c3ncccn3)CC1)cn2CCC(=O)[O-]	ZINC000036354332	569084244	/nfs/dbraw/zinc/08/42/44/569084244.db2.gz	QKFKBVIRFPDJFC-HXUWFJFHSA-N	-2	3	439.472	1.863	50	0		IDAAHL
CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)NCCc3n[n-]c(=S)o3)cc(C(C)C)nc21	ZINC000170600544	569142746	/nfs/dbraw/zinc/14/27/46/569142746.db2.gz	IUSVISICASCUAW-UHFFFAOYSA-N	-2	3	432.506	1.508	50	0		IDAAHL
CC(=O)N1CCc2cc([N-]S(=O)(=O)c3ccc4c(c3)N(CC(=O)[O-])C(=O)CO4)ccc21	ZINC000022990177	519632642	/nfs/dbraw/zinc/63/26/42/519632642.db2.gz	NINFWBHWTDKJLC-UHFFFAOYSA-N	-2	3	445.453	1.206	50	0		IDAAHL
Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]C(=O)c3nc(-c4cnccn4)no3)cc2)n1	ZINC000042381536	525697699	/nfs/dbraw/zinc/69/76/99/525697699.db2.gz	XTXBJHCAZGWHFR-UHFFFAOYSA-N	-2	3	438.429	1.678	50	0		IDAAHL
Cc1c(C)[n+]([O-])c([C@@H](c2ccc(Cl)cc2Cl)c2c([O-])[nH]c(=O)[n-]c2=O)n1CCO	ZINC000524733540	569127875	/nfs/dbraw/zinc/12/78/75/569127875.db2.gz	UYZDIQOOVKVBOW-ZDUSSCGKSA-N	-2	3	441.271	1.152	50	0		IDAAHL
COC(=O)c1cncc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)C(C)C)c(F)c2)c1	ZINC000095444302	569367003	/nfs/dbraw/zinc/36/70/03/569367003.db2.gz	QCCJVQBZCPWBGQ-UHFFFAOYSA-N	-2	3	431.467	1.958	50	0		IDAAHL
COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2c(C)[nH]c(=O)[n-]c2=O)c1	ZINC000095964553	569377187	/nfs/dbraw/zinc/37/71/87/569377187.db2.gz	WPDVVYRGILRWQP-UHFFFAOYSA-N	-2	3	430.442	1.433	50	0		IDAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3Br)c(=O)c1-2	ZINC000008416440	556167724	/nfs/dbraw/zinc/16/77/24/556167724.db2.gz	WZDRINMQXQMNQM-ZJUUUORDSA-N	-2	3	445.067	1.592	50	0		IDAAHL
COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)CNC(=O)[C@H]3C[C@@H]3C)c2)cc1	ZINC000023190416	557072206	/nfs/dbraw/zinc/07/22/06/557072206.db2.gz	VOPXWRMELMSDCT-LRDDRELGSA-N	-2	3	433.486	1.912	50	0		IDAAHL
Cc1ccc(-n2c(=O)c3cc4c(cc3c2=O)c(=O)n(-c2ccc(C)cc2[O-])c4=O)c([O-])c1	ZINC000000820918	557267863	/nfs/dbraw/zinc/26/78/63/557267863.db2.gz	XVDZHGMSNCQEEL-UHFFFAOYSA-N	-2	3	428.400	1.919	50	0		IDAAHL
Nc1nc2c(c(=O)[n-]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008577213	562949559	/nfs/dbraw/zinc/94/95/59/562949559.db2.gz	ZUQBAQVRAURMCL-DOMZBBRYSA-N	-3	3	443.460	1.029	50	0	investigational	IDAAHL
CCCCc1c([O-])nc(SCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)[n-]c1=O	ZINC000015958243	568860329	/nfs/dbraw/zinc/86/03/29/568860329.db2.gz	OSMULSLUVUBSGB-KGLIPLIRSA-N	-2	3	430.530	1.718	50	0		IDAAHL
O=C([O-])c1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)C2=O)cc1	ZINC000012429052	526381621	/nfs/dbraw/zinc/38/16/21/526381621.db2.gz	BGARIECHKROLBN-INIZCTEOSA-N	-2	3	449.407	1.806	50	0		IDAAHL
CS(=O)(=O)[N-]c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])cc1	ZINC000010892572	557073706	/nfs/dbraw/zinc/07/37/06/557073706.db2.gz	MKJZSSLNHFCULG-UHFFFAOYSA-N	-2	3	439.515	1.801	50	0		IDAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3Br)c(=O)c1-2	ZINC000103129581	557313255	/nfs/dbraw/zinc/31/32/55/557313255.db2.gz	FPPTVAKOAVFKQV-DTWKUNHWSA-N	-2	3	431.040	1.202	50	0		IDAAHL
CC(=O)Nc1c([O-])nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2Cl)[n-]c1=O	ZINC000003659168	562937552	/nfs/dbraw/zinc/93/75/52/562937552.db2.gz	IMVNSZNZVVOWRE-UHFFFAOYSA-N	-2	3	436.799	1.548	50	0		IDAAHL
COc1ccc([C@@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=NN2C(C)=O)c(OC)c1OC	ZINC000015834847	568843303	/nfs/dbraw/zinc/84/33/03/568843303.db2.gz	XEWTYYNFMYLFOD-LBPRGKRZSA-N	-2	3	434.474	1.872	50	0		IDAAHL
COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]23)c(OC)c1	ZINC000248254708	568919153	/nfs/dbraw/zinc/91/91/53/568919153.db2.gz	RLIAYFATZPZDJF-MHORFTMASA-N	-2	3	440.408	1.305	50	0		IDAAHL
O=C1Nc2c(c(=O)[n-]c(=O)n2-c2ccc(Cl)cc2)[C@]1([N-]c1ncccn1)C(F)(F)F	ZINC000012360655	527087448	/nfs/dbraw/zinc/08/74/48/527087448.db2.gz	HHLQGPMSFLRAHJ-MRXNPFEDSA-N	-2	3	438.753	1.791	50	0		IDAAHL
COc1cc(C(c2c(N)nc(SC)[n-]c2=O)c2c(N)nc(SC)[n-]c2=O)ccc1O	ZINC000008382970	556158914	/nfs/dbraw/zinc/15/89/14/556158914.db2.gz	NPWYDDYSMPFFLC-UHFFFAOYSA-N	-2	3	448.530	1.356	50	0		IDAAHL
Cc1c([O-])ccc2c(C)c(CCC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)[O-])c(=O)oc12	ZINC000011865402	556664595	/nfs/dbraw/zinc/66/45/95/556664595.db2.gz	JIYZDAQMUUEUEA-MRXNPFEDSA-N	-2	3	432.473	1.780	50	0		IDAAHL
COc1cccc(-c2nc3[nH]c(=O)[nH]c([O-])c-3c2-c2c(=O)[n-]c(=O)[nH]c2-n2cccc2)c1	ZINC000046009271	557019395	/nfs/dbraw/zinc/01/93/95/557019395.db2.gz	GQGBJRRFAWKCIR-UHFFFAOYSA-N	-2	3	432.396	1.054	50	0		IDAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3Br)c(=O)c1-2	ZINC000103129577	557313145	/nfs/dbraw/zinc/31/31/45/557313145.db2.gz	WZDRINMQXQMNQM-NXEZZACHSA-N	-2	3	445.067	1.592	50	0		IDAAHL
COc1ccc(OC)c([C@@H]2N[C@H](C(=O)[O-])[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]23)c1	ZINC000245298321	568914285	/nfs/dbraw/zinc/91/42/85/568914285.db2.gz	ZRBRCYWEXZDFLF-OWSLCNJRSA-N	-2	3	440.408	1.305	50	0		IDAAHL
O=C1Nc2c(c(=O)[n-]c(=O)n2-c2ccc(Cl)cc2)[C@@]1([N-]c1ncccn1)C(F)(F)F	ZINC000012360656	527087600	/nfs/dbraw/zinc/08/76/00/527087600.db2.gz	HHLQGPMSFLRAHJ-INIZCTEOSA-N	-2	3	438.753	1.791	50	0		IDAAHL
O=S(=O)([N-]c1cccc(-c2nnn[n-]2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000012561200	527251841	/nfs/dbraw/zinc/25/18/41/527251841.db2.gz	BMGIJVGZIGEAMB-UHFFFAOYSA-N	-2	3	434.503	1.452	50	0		IDAAHL
O=S(=O)([N-]c1cccc(-c2nn[n-]n2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000012561200	527251846	/nfs/dbraw/zinc/25/18/46/527251846.db2.gz	BMGIJVGZIGEAMB-UHFFFAOYSA-N	-2	3	434.503	1.452	50	0		IDAAHL
CSc1nc([O-])c(C(c2ccc(N(C)C)cc2)C2C(=O)N=C(SC)NC2=O)c(=O)[n-]1	ZINC000016213467	556591111	/nfs/dbraw/zinc/59/11/11/556591111.db2.gz	LGCXLRMTGYJFLO-UHFFFAOYSA-N	-2	3	447.542	1.954	50	0		IDAAHL
CSc1nc([O-])c(C(c2ccc(N(C)C)cc2)C2C(=O)N=C(SC)[N-]C2=O)c(=O)[n-]1	ZINC000016213467	556591113	/nfs/dbraw/zinc/59/11/13/556591113.db2.gz	LGCXLRMTGYJFLO-UHFFFAOYSA-N	-3	3	447.542	1.954	50	0		IDAAHL
NC1=C2C(=O)Oc3cc([O-])ccc3[C@@H]2[C@@H]2C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]2S1	ZINC000101411431	557284486	/nfs/dbraw/zinc/28/44/86/557284486.db2.gz	LBTMGQXXYSQZIH-YCPHGPKFSA-N	-2	3	438.417	1.568	50	0		IDAAHL
COc1ccc([C@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=NN2C(C)=O)c(OC)c1OC	ZINC000015834850	568843290	/nfs/dbraw/zinc/84/32/90/568843290.db2.gz	XEWTYYNFMYLFOD-GFCCVEGCSA-N	-2	3	434.474	1.872	50	0		IDAAHL
CN1CCc2c3ccccc3[nH]c2[C@H]1c1c(=O)[n-]c(=O)n(I)c1[O-]	ZINC000016956711	569167470	/nfs/dbraw/zinc/16/74/70/569167470.db2.gz	YWQHYPHUSFBFLL-CYBMUJFWSA-N	-2	3	438.225	1.499	50	0	biogenic	IDAAHL
NC1=C2C(=O)Oc3cc([O-])ccc3[C@@H]2[C@H]2C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]2S1	ZINC000079476757	569330782	/nfs/dbraw/zinc/33/07/82/569330782.db2.gz	LBTMGQXXYSQZIH-FMKPAKJESA-N	-2	3	438.417	1.568	50	0		IDAAHL
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccccc2C(=O)[O-])c(Br)c1	ZINC000096316466	569392706	/nfs/dbraw/zinc/39/27/06/569392706.db2.gz	DQCHWISLWHSXHP-UHFFFAOYSA-N	-2	3	435.277	1.596	50	0		IDAAHL
O=S(=O)(CC[N-]S(=O)(=O)c1cc(Br)ccc1F)[N-]c1ccccn1	ZINC000072314011	569584183	/nfs/dbraw/zinc/58/41/83/569584183.db2.gz	KSJDWIVORVTCAI-UHFFFAOYSA-N	-2	3	438.300	1.703	50	0		IDAAHL
COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(OC)c([N-]S(C)(=O)=O)c2)c1	ZINC000012525871	521990411	/nfs/dbraw/zinc/99/04/11/521990411.db2.gz	PEMWJSSZPYXJRQ-UHFFFAOYSA-N	-2	3	428.488	1.963	50	0		IDAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3Br)c(=O)c1-2	ZINC000008416450	556167675	/nfs/dbraw/zinc/16/76/75/556167675.db2.gz	FPPTVAKOAVFKQV-BDAKNGLRSA-N	-2	3	431.040	1.202	50	0		IDAAHL
COc1ccc(OC)c([C@@H]2N[C@H](C(=O)[O-])[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]23)c1	ZINC000020131155	556987695	/nfs/dbraw/zinc/98/76/95/556987695.db2.gz	ZRBRCYWEXZDFLF-XSLAGTTESA-N	-2	3	440.408	1.305	50	0		IDAAHL
COCCOc1ccc(S(=O)(=O)[N-]c2ccc(OC)c([N-]S(C)(=O)=O)c2)cc1	ZINC000023144770	557067941	/nfs/dbraw/zinc/06/79/41/557067941.db2.gz	XPIQOAUOETXVPZ-UHFFFAOYSA-N	-2	3	430.504	1.893	50	0		IDAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3Br)c(=O)c1-2	ZINC000103129587	557313192	/nfs/dbraw/zinc/31/31/92/557313192.db2.gz	FPPTVAKOAVFKQV-RKDXNWHRSA-N	-2	3	431.040	1.202	50	0		IDAAHL
NC(=O)COc1ccc([N-]S(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)cc1	ZINC000028256442	557699492	/nfs/dbraw/zinc/69/94/92/557699492.db2.gz	JACHCGLBRHABOR-UHFFFAOYSA-N	-2	3	429.248	1.812	50	0		IDAAHL
COC(=O)c1c[n-]c(C(=O)OC)c1[N-]S(=O)(=O)c1ccc(C(=O)CCC(=O)[O-])cc1	ZINC000170610498	569145005	/nfs/dbraw/zinc/14/50/05/569145005.db2.gz	MFPOEZIRMWIZKH-UHFFFAOYSA-N	-3	3	438.414	1.436	50	0		IDAAHL
Cc1nc(-n2[n-]c3c(c2=O)CCCC3)[n-]c(=O)c1CCCN1C(=O)c2ccccc2C1=O	ZINC000008873609	569291826	/nfs/dbraw/zinc/29/18/26/569291826.db2.gz	LBSYNSXOJYLXMV-UHFFFAOYSA-N	-2	3	433.468	1.665	50	0		IDAAHL
COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(C)CC2)cc1OC	ZINC000058009230	569444743	/nfs/dbraw/zinc/44/47/43/569444743.db2.gz	ORHPOIWWAFPSMA-UHFFFAOYSA-N	-2	3	435.502	1.955	50	0		IDAAHL
COc1cc([C@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=NN2C(C)=O)cc(OC)c1OC	ZINC000101495072	557288641	/nfs/dbraw/zinc/28/86/41/557288641.db2.gz	GIHMQDFFTQNRKW-GFCCVEGCSA-N	-2	3	434.474	1.872	50	0		IDAAHL
CC[C@H](C)c1c([O-])nc(SCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)[n-]c1=O	ZINC000015958248	568860308	/nfs/dbraw/zinc/86/03/08/568860308.db2.gz	QGOFAJNZBOKJRV-MJBXVCDLSA-N	-2	3	430.530	1.889	50	0		IDAAHL
COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)CNC(=O)[C@@H]3C[C@H]3C)c2)cc1	ZINC000023190418	557072408	/nfs/dbraw/zinc/07/24/08/557072408.db2.gz	VOPXWRMELMSDCT-MLGOLLRUSA-N	-2	3	433.486	1.912	50	0		IDAAHL
COc1ccccc1C(c1c(N)nc(N(C)C)[n-]c1=O)c1c(N)nc(N(C)C)[n-]c1=O	ZINC000253536213	568643106	/nfs/dbraw/zinc/64/31/06/568643106.db2.gz	JUBUAGGLLPOOMX-UHFFFAOYSA-N	-2	3	426.481	1.163	50	0		IDAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)c(C(=O)[O-])c2)cc1OC	ZINC000064580542	568934408	/nfs/dbraw/zinc/93/44/08/568934408.db2.gz	KCMRETGZUXGQET-UHFFFAOYSA-N	-2	3	435.502	1.955	50	0		IDAAHL
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCCN(c3ncccn3)CC1)cn2CC(=O)[O-]	ZINC000036366122	569087157	/nfs/dbraw/zinc/08/71/57/569087157.db2.gz	HXTTVUKECAUSFZ-HXUWFJFHSA-N	-2	3	439.472	1.863	50	0		IDAAHL