smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc([O-])c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	ZINC000002065942	568941577	/nfs/dbraw/zinc/94/15/77/568941577.db2.gz	OFUWGCQDMVDLIR-SSCXBUAASA-N	-1	1	446.408	0.353	50	0	endogenous,in-man	ICAAMM
COc1cc(=O)c2c([O-])c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1	ZINC000002065942	568941575	/nfs/dbraw/zinc/94/15/75/568941575.db2.gz	OFUWGCQDMVDLIR-SSCXBUAASA-N	-1	1	446.408	0.353	50	0	endogenous,in-man	ICAAMM
NC(=O)NC(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000002651380	569414883	/nfs/dbraw/zinc/41/48/83/569414883.db2.gz	FSKGJWLFKSCCRI-UHFFFAOYSA-N	-1	1	435.414	0.610	50	0		ICAAMM
COc1cc([O-])c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc2c1	ZINC000003055309	556176225	/nfs/dbraw/zinc/17/62/25/556176225.db2.gz	OFUWGCQDMVDLIR-RECXWPGBSA-N	-1	1	446.408	0.353	50	0	biogenic,in-vitro	ICAAMM
COc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc-2c1	ZINC000003055309	556176223	/nfs/dbraw/zinc/17/62/23/556176223.db2.gz	OFUWGCQDMVDLIR-RECXWPGBSA-N	-1	1	446.408	0.353	50	0	biogenic,in-vitro	ICAAMM
CC(C)(C)NC(=O)NC(=O)COC(=O)C[N-]S(=O)(=O)c1ccc(F)c(F)c1F	ZINC000003389285	569449090	/nfs/dbraw/zinc/44/90/90/569449090.db2.gz	PZOBRNZWHXKOGE-UHFFFAOYSA-N	-1	1	425.385	0.550	50	0		ICAAMM
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])c3c2=O)cc1	ZINC000004096693	291313770	/nfs/dbraw/zinc/31/37/70/291313770.db2.gz	LFEUICHQZGNOHD-RECXWPGBSA-N	-1	1	446.408	0.353	50	0	biogenic,in-vitro	ICAAMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc(C(=O)OC)c1	ZINC000004732755	557050463	/nfs/dbraw/zinc/05/04/63/557050463.db2.gz	HKNWOOYHJIMFNH-UHFFFAOYSA-N	-1	1	433.398	0.590	50	0		ICAAMM
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccccc1)C(=O)[O-]	ZINC000006566221	556094969	/nfs/dbraw/zinc/09/49/69/556094969.db2.gz	AAXWBCKQYLBQKY-IRXDYDNUSA-N	-1	1	429.477	0.483	50	0		ICAAMM
Cc1c(CCO[P@@](=O)([O-])O[P@](=O)([O-])O)sc[n+]1Cc1cnc(C)nc1N	ZINC000008215517	556152913	/nfs/dbraw/zinc/15/29/13/556152913.db2.gz	AYEKOFBPNLCAJY-UHFFFAOYSA-O	-1	1	425.320	0.842	50	0	endogenous,world	ICAAMM
Cc1c(CCO[P@@](=O)([O-])O[P@@](=O)([O-])O)sc[n+]1Cc1cnc(C)nc1N	ZINC000008215517	556152911	/nfs/dbraw/zinc/15/29/11/556152911.db2.gz	AYEKOFBPNLCAJY-UHFFFAOYSA-O	-1	1	425.320	0.842	50	0	endogenous,world	ICAAMM
COC(=O)Cc1cc(=O)[n-]c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)n1	ZINC000008945170	569489007	/nfs/dbraw/zinc/48/90/07/569489007.db2.gz	HVZNLTOEDSPFSP-CYBMUJFWSA-N	-1	1	431.536	0.662	50	0		ICAAMM
COC(=O)Cc1cc(=O)[n-]c(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)n1	ZINC000008945172	569488991	/nfs/dbraw/zinc/48/89/91/569488991.db2.gz	HVZNLTOEDSPFSP-ZDUSSCGKSA-N	-1	1	431.536	0.662	50	0		ICAAMM
COc1ccc(CCNC(=O)C(=O)Nc2cc(C)nn2-c2nc(C)cc(=O)[n-]2)cc1OC	ZINC000009037419	569497295	/nfs/dbraw/zinc/49/72/95/569497295.db2.gz	LGYKMIFZEWNSFV-UHFFFAOYSA-N	-1	1	440.460	0.887	50	0		ICAAMM
Cc1cc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)n(-c2nc3c(c(=O)[n-]2)CCC3)n1	ZINC000009039881	569497492	/nfs/dbraw/zinc/49/74/92/569497492.db2.gz	AODNJGOHCYXXMK-UHFFFAOYSA-N	-1	1	436.428	0.736	50	0		ICAAMM
COc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1S(N)(=O)=O	ZINC000009127634	562967586	/nfs/dbraw/zinc/96/75/86/562967586.db2.gz	TVKFWOLXAZVMGF-UHFFFAOYSA-N	-1	1	449.532	0.394	50	0		ICAAMM
O=C([O-])CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	ZINC000009129804	569505824	/nfs/dbraw/zinc/50/58/24/569505824.db2.gz	QKAWCNVRMNQQIU-YZSUMWKZSA-N	-1	1	431.420	0.590	50	0		ICAAMM
COc1cccc(-n2c(O)c3[n-][nH]c(C(=O)CN4C(=O)c5ccccc5C4=O)c-3c2=O)c1	ZINC000009289132	562969030	/nfs/dbraw/zinc/96/90/30/562969030.db2.gz	VTMLAOFAUGAJEH-SJLPKXTDSA-N	-1	1	432.392	0.378	50	0		ICAAMM
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc(N)c(N)c(=O)[n-]2)c1	ZINC000009494177	569540891	/nfs/dbraw/zinc/54/08/91/569540891.db2.gz	VKVIVJIPYGMDFJ-UHFFFAOYSA-N	-1	1	432.915	0.569	50	0		ICAAMM
CC(=O)N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1	ZINC000009859385	562977519	/nfs/dbraw/zinc/97/75/19/562977519.db2.gz	SDPWIXFRKBOJHH-UHFFFAOYSA-N	-1	1	443.485	0.961	50	0		ICAAMM
Cn1cc(S(=O)(=O)[N-]CC2(c3ccc4c(c3)OCCO4)CCCC2)c(=O)n(C)c1=O	ZINC000010519500	569582705	/nfs/dbraw/zinc/58/27/05/569582705.db2.gz	PXUVKPFCENVALY-UHFFFAOYSA-N	-1	1	435.502	0.646	50	0		ICAAMM
Cn1cccc1C(=O)NC(=O)COC(=O)C[N-]S(=O)(=O)c1ccc(F)c(F)c1F	ZINC000010898252	557076581	/nfs/dbraw/zinc/07/65/81/557076581.db2.gz	FQSLLJZVONPJGW-UHFFFAOYSA-N	-1	1	433.364	0.221	50	0		ICAAMM
O=C(C[N-]S(=O)(=O)c1ccc(F)c(F)c1F)OCn1nnc2ccccc2c1=O	ZINC000010901722	557083701	/nfs/dbraw/zinc/08/37/01/557083701.db2.gz	OLLBSEMKMSNAFK-UHFFFAOYSA-N	-1	1	428.348	0.688	50	0		ICAAMM
O=C([O-])CNC(=O)CNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	ZINC000012296599	527610539	/nfs/dbraw/zinc/61/05/39/527610539.db2.gz	ZHSGGVOSRMFOCI-UHFFFAOYSA-N	-1	1	426.381	0.861	50	0	biogenic	ICAAMM
NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)NCCc2ccccc2)CC(=O)N3)CC1	ZINC000012407613	526859671	/nfs/dbraw/zinc/85/96/71/526859671.db2.gz	BBPZSUTXQQRCGF-OAHLLOKOSA-N	-1	1	438.488	0.256	50	0		ICAAMM
NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)NCCc2ccccc2)CC(=O)N3)CC1	ZINC000012407615	526859806	/nfs/dbraw/zinc/85/98/06/526859806.db2.gz	BBPZSUTXQQRCGF-HNNXBMFYSA-N	-1	1	438.488	0.256	50	0		ICAAMM
Cn1c(=O)n(-c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)c(=O)n1C	ZINC000012427771	527034497	/nfs/dbraw/zinc/03/44/97/527034497.db2.gz	MOMSNOUHQYDJIK-UHFFFAOYSA-N	-1	1	443.485	0.802	50	0		ICAAMM
Cn1c(=O)n(-c2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)cc2)c(=O)n1C	ZINC000012427772	527034717	/nfs/dbraw/zinc/03/47/17/527034717.db2.gz	NTYASRLWYUWAGO-UHFFFAOYSA-N	-1	1	429.458	0.560	50	0		ICAAMM
NC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	ZINC000012583652	527074745	/nfs/dbraw/zinc/07/47/45/527074745.db2.gz	CSCXHIZLSPVVSL-UHFFFAOYSA-N	-1	1	425.488	0.607	50	0		ICAAMM
O=C(COc1ccccc1)NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000012790184	526983738	/nfs/dbraw/zinc/98/37/38/526983738.db2.gz	JLBXKESXVNQHRZ-UHFFFAOYSA-N	-1	1	449.485	0.547	50	0		ICAAMM
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-]	ZINC000012855854	527348950	/nfs/dbraw/zinc/34/89/50/527348950.db2.gz	BRZREIVGSYWZKJ-UHFFFAOYSA-N	-1	1	444.469	0.819	50	0		ICAAMM
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC000012915006	523594309	/nfs/dbraw/zinc/59/43/09/523594309.db2.gz	XZLADROEVGEGMS-GOSISDBHSA-N	-1	1	428.489	0.748	50	0		ICAAMM
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC000012915010	523909650	/nfs/dbraw/zinc/90/96/50/523909650.db2.gz	XZLADROEVGEGMS-SFHVURJKSA-N	-1	1	428.489	0.748	50	0		ICAAMM
Cn1c2ccc([N-]S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)cc2sc1=O	ZINC000013365260	569314213	/nfs/dbraw/zinc/31/42/13/569314213.db2.gz	STXRNHACHKDNDJ-UHFFFAOYSA-N	-1	1	432.483	0.951	50	0		ICAAMM
O=C([O-])[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000013543704	291317093	/nfs/dbraw/zinc/31/70/93/291317093.db2.gz	JBFOLLJCGUCDQP-ZFORQUDYSA-N	-1	1	446.364	0.142	50	0	biogenic,in-vivo	ICAAMM
O=C([O-])CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	ZINC000013591810	556529753	/nfs/dbraw/zinc/52/97/53/556529753.db2.gz	QKAWCNVRMNQQIU-ONBJRVCNSA-N	-1	1	431.420	0.590	50	0		ICAAMM
COc1cccc(NC(=O)CN(C)C(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)c1	ZINC000014378348	556415276	/nfs/dbraw/zinc/41/52/76/556415276.db2.gz	QMXUPRFGFTWJDE-UHFFFAOYSA-N	-1	1	443.504	0.953	50	0		ICAAMM
Cn1c(=O)n(-c2ccc([N-]S(=O)(=O)c3ccc4sc(=O)[nH]c4c3)cc2)c(=O)n1C	ZINC000015084121	556501950	/nfs/dbraw/zinc/50/19/50/556501950.db2.gz	BQSVSFOAUJZPPJ-UHFFFAOYSA-N	-1	1	433.471	0.579	50	0		ICAAMM
Cn1cc(S(=O)(=O)[N-]CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)n(C)c1=O	ZINC000015331696	556521873	/nfs/dbraw/zinc/52/18/73/556521873.db2.gz	VWXNJHJPNKYWRY-UHFFFAOYSA-N	-1	1	441.819	0.542	50	0		ICAAMM
CCn1c2ccc([N-]S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)cc2oc1=O	ZINC000015780484	568825348	/nfs/dbraw/zinc/82/53/48/568825348.db2.gz	PDCQYZLJGWRFRW-UHFFFAOYSA-N	-1	1	430.442	0.966	50	0		ICAAMM
O=C(CCN1C(=O)c2ccccc2C1=O)c1[nH][n-]c2c(O)n(-c3ccc(F)cc3)c(=O)c1-2	ZINC000016037084	556577750	/nfs/dbraw/zinc/57/77/50/556577750.db2.gz	NJLQKZGFWDXJTL-AEFFLSMTSA-N	-1	1	434.383	0.898	50	0		ICAAMM
O=C(CCN1C(=O)c2ccccc2C1=O)c1[nH][n-]c2c(O)n(-c3cccc(F)c3)c(=O)c1-2	ZINC000016037099	556577743	/nfs/dbraw/zinc/57/77/43/556577743.db2.gz	IXVXQKGSBRMVIB-AEFFLSMTSA-N	-1	1	434.383	0.898	50	0		ICAAMM
COc1cc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc(Br)c1[O-]	ZINC000016044070	556578670	/nfs/dbraw/zinc/57/86/70/556578670.db2.gz	UYXIRSWMMLWCOZ-SNVBAGLBSA-N	-1	1	436.280	0.966	50	0		ICAAMM
COc1cc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc(Br)c1[O-]	ZINC000016044071	522169907	/nfs/dbraw/zinc/16/99/07/522169907.db2.gz	UYXIRSWMMLWCOZ-JTQLQIEISA-N	-1	1	436.280	0.966	50	0		ICAAMM
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(N)cc(=O)[n-]3)CC2)c(C)c1	ZINC000017720086	525538923	/nfs/dbraw/zinc/53/89/23/525538923.db2.gz	MPISMFLFUHFMJH-UHFFFAOYSA-N	-1	1	437.547	0.594	50	0		ICAAMM
Cc1ccc(-n2c(O)c3[n-][nH]c(C(=O)CN4C(=O)c5ccccc5C4=O)c-3c2=O)c(C)c1	ZINC000018037685	557231879	/nfs/dbraw/zinc/23/18/79/557231879.db2.gz	ZSGYXRBIKPTTQR-MJGOQNOKSA-N	-1	1	430.420	0.986	50	0		ICAAMM
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(N)cc(=O)[n-]1	ZINC000018118061	557238203	/nfs/dbraw/zinc/23/82/03/557238203.db2.gz	YZCUELDUERLRKM-UHFFFAOYSA-N	-1	1	439.519	0.412	50	0		ICAAMM
COc1ccccc1-n1c(O)c2[n-][nH]c(C(=O)CN3C(=O)c4ccccc4C3=O)c-2c1=O	ZINC000018127763	557242069	/nfs/dbraw/zinc/24/20/69/557242069.db2.gz	XRYUHFWFOGRCSK-AEFFLSMTSA-N	-1	1	432.392	0.378	50	0		ICAAMM
Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[n-]2)cc1S(=O)(=O)N1CCOCC1	ZINC000018144199	557243202	/nfs/dbraw/zinc/24/32/02/557243202.db2.gz	FCHMMTPDWKXYGJ-UHFFFAOYSA-N	-1	1	439.519	0.412	50	0		ICAAMM
COc1cccc(-n2c(O)c3[n-][nH]c(C(=O)CN4C(=O)c5ccccc5C4=O)c-3c2=O)c1	ZINC000018156806	557244605	/nfs/dbraw/zinc/24/46/05/557244605.db2.gz	VTMLAOFAUGAJEH-FUHWJXTLSA-N	-1	1	432.392	0.378	50	0		ICAAMM
Nc1cc(=O)[n-]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1	ZINC000018176426	557245559	/nfs/dbraw/zinc/24/55/59/557245559.db2.gz	VEYUTGFIBSSMPK-UHFFFAOYSA-N	-1	1	425.492	0.104	50	0		ICAAMM
CCN(CC)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCN3CCOCC3)c(=O)c2c1	ZINC000020754031	520810427	/nfs/dbraw/zinc/81/04/27/520810427.db2.gz	JSPNKQGSTFPKNC-UHFFFAOYSA-N	-1	1	436.534	0.621	50	0		ICAAMM
Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCN(c2ccccc2O)CC1	ZINC000021334304	526971562	/nfs/dbraw/zinc/97/15/62/526971562.db2.gz	YTHBRSOHADGOJA-UHFFFAOYSA-N	-1	1	427.505	0.902	50	0		ICAAMM
Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NC1CCN(C(=O)c2ccoc2)CC1	ZINC000022900801	526971422	/nfs/dbraw/zinc/97/14/22/526971422.db2.gz	BBIDDEATVBKTSV-UHFFFAOYSA-N	-1	1	443.504	0.862	50	0		ICAAMM
Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1	ZINC000023458673	557092869	/nfs/dbraw/zinc/09/28/69/557092869.db2.gz	GDAJBJBKOMQZCI-UHFFFAOYSA-N	-1	1	435.525	0.927	50	0		ICAAMM
O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)N2CCNC(=O)C2)cc1	ZINC000024973948	557184374	/nfs/dbraw/zinc/18/43/74/557184374.db2.gz	ITMPGXJMDNOFDM-HNNXBMFYSA-N	-1	1	429.502	0.681	50	0		ICAAMM
O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)N2CCNC(=O)C2)cc1	ZINC000024973955	557184319	/nfs/dbraw/zinc/18/43/19/557184319.db2.gz	ITMPGXJMDNOFDM-OAHLLOKOSA-N	-1	1	429.502	0.681	50	0		ICAAMM
O=S(=O)(c1ccc([O-])c(NC(=S)NCCN2CCOCC2)c1)N1CCOCC1	ZINC000025664543	568774476	/nfs/dbraw/zinc/77/44/76/568774476.db2.gz	DFNVXJMKTAFVCK-UHFFFAOYSA-N	-1	1	430.552	0.032	50	0		ICAAMM
COc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1	ZINC000032631742	556411779	/nfs/dbraw/zinc/41/17/79/556411779.db2.gz	JGFWAYJAFNGKSC-UHFFFAOYSA-N	-1	1	425.488	0.617	50	0		ICAAMM
Cn1cc(S(=O)(=O)[N-]C2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)n(C)c1=O	ZINC000032811109	556398257	/nfs/dbraw/zinc/39/82/57/556398257.db2.gz	JQEUUJBIZZBYAC-UHFFFAOYSA-N	-1	1	426.926	0.680	50	0		ICAAMM
COC(=O)Cc1cc(=O)[n-]c(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)n1	ZINC000032835967	556417914	/nfs/dbraw/zinc/41/79/14/556417914.db2.gz	KLKXOHBNFMGEEE-UHFFFAOYSA-N	-1	1	427.504	0.907	50	0		ICAAMM
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nccc(=O)[n-]1	ZINC000032941900	557004085	/nfs/dbraw/zinc/00/40/85/557004085.db2.gz	WHFDJQUCNSERAJ-UHFFFAOYSA-N	-1	1	440.503	0.530	50	0		ICAAMM
COCCN1CCN(Cc2cc(=O)[nH]c(N3CCN(C(=O)C4CCCCC4)CC3)n2)CC1	ZINC000035926679	568931712	/nfs/dbraw/zinc/93/17/12/568931712.db2.gz	RXPRAMVZUPDVTD-UHFFFAOYSA-N	-1	1	446.596	0.763	50	0		ICAAMM
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CC[NH+](CCC(=O)N(C)C)CC1)cn2CC(=O)[O-]	ZINC000036365197	569086818	/nfs/dbraw/zinc/08/68/18/569086818.db2.gz	VDDYGXALVPCQFK-NRFANRHFSA-N	-1	1	446.504	0.956	50	0		ICAAMM
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CC[NH+](CCC(=O)N(C)C)CC1)cn2CC(=O)[O-]	ZINC000036365199	569086831	/nfs/dbraw/zinc/08/68/31/569086831.db2.gz	VDDYGXALVPCQFK-OAQYLSRUSA-N	-1	1	446.504	0.956	50	0		ICAAMM
CS(=O)(=O)N1CC[NH+]([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036366613	569087288	/nfs/dbraw/zinc/08/72/88/569087288.db2.gz	VRVCDQIHUMQPDK-KRWDZBQOSA-N	-1	1	427.454	0.958	50	0		ICAAMM
CS(=O)(=O)N1CC[NH+]([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036366615	569087243	/nfs/dbraw/zinc/08/72/43/569087243.db2.gz	VRVCDQIHUMQPDK-QGZVFWFLSA-N	-1	1	427.454	0.958	50	0		ICAAMM
Cn1cnc2c1c(=O)n(CCCOC(=O)c1sccc1[N-]S(C)(=O)=O)c(=O)n2C	ZINC000040138915	569490780	/nfs/dbraw/zinc/49/07/80/569490780.db2.gz	WKEYONRCEMXYGZ-UHFFFAOYSA-N	-1	1	441.491	0.114	50	0		ICAAMM
COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2F)c1	ZINC000040146696	569492266	/nfs/dbraw/zinc/49/22/66/569492266.db2.gz	LLXSAQJCHCKLTA-UHFFFAOYSA-N	-1	1	446.434	0.847	50	0		ICAAMM
COc1ccc(OCc2noc(C[N-]S(=O)(=O)CCN3C(=O)CCCC3=O)n2)cc1	ZINC000049027633	557088355	/nfs/dbraw/zinc/08/83/55/557088355.db2.gz	CQMWWRPFJVFMMU-UHFFFAOYSA-N	-1	1	438.462	0.616	50	0		ICAAMM
O=C(COc1ccccc1)N1CCN(CCNC(=O)c2nc3ccccc3c(=O)[n-]2)CC1	ZINC000049549423	556706535	/nfs/dbraw/zinc/70/65/35/556706535.db2.gz	QDSOIRVKEBNRBI-UHFFFAOYSA-N	-1	1	435.484	0.876	50	0		ICAAMM
Cn1c2nc(NN[C@H](O)C=CC(=O)[O-])n(C/C=C/c3ccccc3)c2c(=O)n(C)c1=O	ZINC000057932273	569443146	/nfs/dbraw/zinc/44/31/46/569443146.db2.gz	QFQUUFYBJUFROR-FTUWCGSFSA-N	-1	1	426.433	0.023	50	0		ICAAMM
COc1cc([O-])c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	ZINC000059728952	569258563	/nfs/dbraw/zinc/25/85/63/569258563.db2.gz	OFUWGCQDMVDLIR-GSNCRSPSSA-N	-1	1	446.408	0.353	50	0	endogenous,in-man	ICAAMM
COc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1	ZINC000059728952	569258562	/nfs/dbraw/zinc/25/85/62/569258562.db2.gz	OFUWGCQDMVDLIR-GSNCRSPSSA-N	-1	1	446.408	0.353	50	0	endogenous,in-man	ICAAMM
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c(F)c1	ZINC000060380560	556808100	/nfs/dbraw/zinc/80/81/00/556808100.db2.gz	RZHSFGAAWNFMGM-GFCCVEGCSA-N	-1	1	426.513	0.537	50	0		ICAAMM
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c(F)c1	ZINC000060380561	556808086	/nfs/dbraw/zinc/80/80/86/556808086.db2.gz	RZHSFGAAWNFMGM-LBPRGKRZSA-N	-1	1	426.513	0.537	50	0		ICAAMM
CN1CCN(C(=O)CN2CCN(C[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)[O-])CC2)CC1	ZINC000071281386	569573694	/nfs/dbraw/zinc/57/36/94/569573694.db2.gz	IIODAUIXIKPWLY-QGZVFWFLSA-N	-1	1	449.527	0.247	50	0		ICAAMM
CN1CCN(C(=O)CN2CCN(C[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)[O-])CC2)CC1	ZINC000071281388	569573653	/nfs/dbraw/zinc/57/36/53/569573653.db2.gz	IIODAUIXIKPWLY-KRWDZBQOSA-N	-1	1	449.527	0.247	50	0		ICAAMM
Cc1nc(-c2ccccn2)[n-]c(=O)c1CC(=O)N1CCN(CC(=O)N2CCCCC2)CC1	ZINC000072270552	557262518	/nfs/dbraw/zinc/26/25/18/557262518.db2.gz	DAJYRWIPDUOWKR-UHFFFAOYSA-N	-1	1	438.532	0.840	50	0		ICAAMM
NC(=O)C1CCN(c2ccccc2[N-]S(=O)(=O)c2cccc(S(N)(=O)=O)c2)CC1	ZINC000072278431	556461053	/nfs/dbraw/zinc/46/10/53/556461053.db2.gz	FQQAQLQFRRADIQ-UHFFFAOYSA-N	-1	1	438.531	0.837	50	0		ICAAMM
NC(=O)Cn1nnn(-c2ccc([N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)c1=O	ZINC000077100202	569585381	/nfs/dbraw/zinc/58/53/81/569585381.db2.gz	RSWXUPVXNQSNON-UHFFFAOYSA-N	-1	1	442.379	0.734	50	0		ICAAMM
NC(=O)Cn1nnn(-c2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2)c1=O	ZINC000077100203	569585329	/nfs/dbraw/zinc/58/53/29/569585329.db2.gz	VYHKLNPIEJDLLT-UHFFFAOYSA-N	-1	1	428.474	0.594	50	0		ICAAMM
CNC(=O)Cn1nnn(-c2ccc([N-]S(=O)(=O)c3ccc(C(C)=O)cc3)cc2)c1=O	ZINC000077100219	569585366	/nfs/dbraw/zinc/58/53/66/569585366.db2.gz	CZNGJMZBTSTNSH-UHFFFAOYSA-N	-1	1	430.446	0.178	50	0		ICAAMM
O=C(Cn1nnn(-c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)c1=O)N1CCOCC1	ZINC000077100269	569585332	/nfs/dbraw/zinc/58/53/32/569585332.db2.gz	RAFXTUWYAVKJMZ-UHFFFAOYSA-N	-1	1	444.473	0.089	50	0		ICAAMM
Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCC[C@@H]1C(=O)Nc1nccs1	ZINC000084005037	568789643	/nfs/dbraw/zinc/78/96/43/568789643.db2.gz	JXOXTZNZUFHNNU-OAHLLOKOSA-N	-1	1	446.533	0.934	50	0		ICAAMM
Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCC[C@H]1C(=O)Nc1nccs1	ZINC000084005045	568789720	/nfs/dbraw/zinc/78/97/20/568789720.db2.gz	JXOXTZNZUFHNNU-HNNXBMFYSA-N	-1	1	446.533	0.934	50	0		ICAAMM
O=C([O-])[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000085487691	291316753	/nfs/dbraw/zinc/31/67/53/291316753.db2.gz	JBFOLLJCGUCDQP-YRIDSSQKSA-N	-1	1	446.364	0.142	50	0	biogenic,in-vitro	ICAAMM
Cn1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nncs3)cc2)cc1C(N)=O	ZINC000089749964	527290673	/nfs/dbraw/zinc/29/06/73/527290673.db2.gz	PTBHRWSQPDLUOB-UHFFFAOYSA-N	-1	1	442.504	0.577	50	0		ICAAMM
NC(=O)COc1ccccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000089811905	569165100	/nfs/dbraw/zinc/16/51/00/569165100.db2.gz	VRNDDZYWMQJDJL-UHFFFAOYSA-N	-1	1	435.458	0.530	50	0		ICAAMM
COc1cc(C(=O)NCC[N-]S(=O)(=O)c2sc(=O)[nH]c2C)cc2c1OCCO2	ZINC000095981279	569377861	/nfs/dbraw/zinc/37/78/61/569377861.db2.gz	KCAPFFGIZSLNBF-UHFFFAOYSA-N	-1	1	429.476	0.233	50	0		ICAAMM
Cc1[nH]c(=O)sc1S(=O)(=O)[N-]CCNC(=O)c1cccc(NC(=O)NC2CC2)c1	ZINC000095981285	569377914	/nfs/dbraw/zinc/37/79/14/569377914.db2.gz	LDQZUSZCZWFFTD-UHFFFAOYSA-N	-1	1	439.519	0.737	50	0		ICAAMM
Cn1c2nc(NN[C@H](O)C=CC(=O)[O-])n(C/C=C\c3ccccc3)c2c(=O)n(C)c1=O	ZINC000096766500	569402382	/nfs/dbraw/zinc/40/23/82/569402382.db2.gz	QFQUUFYBJUFROR-UTBSVICLSA-N	-1	1	426.433	0.023	50	0		ICAAMM
Cn1c2nc(NN[C@H](O)C=CC(=O)[O-])n(C/C=C\c3ccccc3)c2c(=O)n(C)c1=O	ZINC000096766501	569402387	/nfs/dbraw/zinc/40/23/87/569402387.db2.gz	QFQUUFYBJUFROR-IOUFRFASSA-N	-1	1	426.433	0.023	50	0		ICAAMM
Cn1c2nc(NN[C@H](O)C=CC(=O)[O-])n(C/C=C/c3ccccc3)c2c(=O)n(C)c1=O	ZINC000096766502	569402397	/nfs/dbraw/zinc/40/23/97/569402397.db2.gz	QFQUUFYBJUFROR-AAYNOIIKSA-N	-1	1	426.433	0.023	50	0		ICAAMM
COc1cccc(-n2c(O)c3[n-][nH]c(C(=O)CN4C(=O)c5ccccc5C4=O)c-3c2=O)c1	ZINC000100492825	557410808	/nfs/dbraw/zinc/41/08/08/557410808.db2.gz	VTMLAOFAUGAJEH-WMZOPIPTSA-N	-1	1	432.392	0.378	50	0		ICAAMM
COc1cccc(-n2c(O)c3[n-][nH]c(C(=O)CN4C(=O)c5ccccc5C4=O)c-3c2=O)c1	ZINC000100492830	557410870	/nfs/dbraw/zinc/41/08/70/557410870.db2.gz	VTMLAOFAUGAJEH-AEFFLSMTSA-N	-1	1	432.392	0.378	50	0		ICAAMM
O=c1nc2n(c([O-])c1[C@@H](c1ccncc1)c1c(O)nc3n(c1=O)CCS3)CCS2	ZINC000100712159	556656547	/nfs/dbraw/zinc/65/65/47/556656547.db2.gz	SSETTZBWRHJJHY-JTQLQIEISA-N	-1	1	429.483	0.998	50	0		ICAAMM
O=c1nc2n(c([O-])c1[C@H](c1ccncc1)c1c(O)nc3n(c1=O)CCS3)CCS2	ZINC000100712161	556656648	/nfs/dbraw/zinc/65/66/48/556656648.db2.gz	SSETTZBWRHJJHY-SNVBAGLBSA-N	-1	1	429.483	0.998	50	0		ICAAMM
CCOC(=O)c1nnsc1NC(=O)c1c(=O)[nH]c(=O)n(-c2ccc(OC)cc2)c1[O-]	ZINC000103582858	557439436	/nfs/dbraw/zinc/43/94/36/557439436.db2.gz	KHTDZBFGNKHGMN-SNVBAGLBSA-N	-1	1	433.402	0.561	50	0		ICAAMM
CCOC(=O)c1nnsc1NC(=O)c1c(=O)[nH]c(=O)n(-c2ccc(OC)cc2)c1[O-]	ZINC000103582863	557439570	/nfs/dbraw/zinc/43/95/70/557439570.db2.gz	KHTDZBFGNKHGMN-JTQLQIEISA-N	-1	1	433.402	0.561	50	0		ICAAMM
COCCN1C(=O)C(=C(C)Nc2ccc(S(=O)(=O)NC(C)C)cc2)C(=O)[N-]C1=S	ZINC000105210014	568908678	/nfs/dbraw/zinc/90/86/78/568908678.db2.gz	CQVFMVBPXFHEAR-NTCAYCPXSA-N	-1	1	440.547	0.949	50	0		ICAAMM
CN1C(=O)C[C@H]([N-]S(=O)(=O)c2c(Br)cc3[nH]c(=O)oc3c2Cl)C1=O	ZINC000225830293	557782424	/nfs/dbraw/zinc/78/24/24/557782424.db2.gz	IROKOSMDMHQELX-LURJTMIESA-N	-1	1	438.643	0.573	50	0		ICAAMM
CN1C(=O)C[C@@H]([N-]S(=O)(=O)c2c(Br)cc3[nH]c(=O)oc3c2Cl)C1=O	ZINC000225830304	557782439	/nfs/dbraw/zinc/78/24/39/557782439.db2.gz	IROKOSMDMHQELX-ZCFIWIBFSA-N	-1	1	438.643	0.573	50	0		ICAAMM
Cc1c(=O)ccc2c(C)c(CC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c([O-])oc1-2	ZINC000334159219	568751166	/nfs/dbraw/zinc/75/11/66/568751166.db2.gz	MAMOLTPJAMTBNE-HNNXBMFYSA-N	-1	1	434.514	0.941	50	0		ICAAMM
Cc1c(=O)ccc2c(C)c(CC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c([O-])oc1-2	ZINC000334159220	568751173	/nfs/dbraw/zinc/75/11/73/568751173.db2.gz	MAMOLTPJAMTBNE-OAHLLOKOSA-N	-1	1	434.514	0.941	50	0		ICAAMM
NS(=O)(=O)CCOCCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1	ZINC000408518199	557412231	/nfs/dbraw/zinc/41/22/31/557412231.db2.gz	WRXHUCPQQKHDBX-UHFFFAOYSA-N	-1	1	445.494	0.661	50	0		ICAAMM