smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(OC)c([C@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=NN2C(C)=O)c1	ZINC000101764449	560801034	/nfs/dbraw/zinc/80/10/34/560801034.db2.gz	IBZVLSSSNVKULC-CYBMUJFWSA-N	-2	3	404.448	1.863	50	0		HDAAHL
CCc1nnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)CCOC)cc2)s1	ZINC000225530128	568647757	/nfs/dbraw/zinc/64/77/57/568647757.db2.gz	GOXHFLMAUYOTAL-UHFFFAOYSA-N	-2	3	406.511	1.289	50	0		HDAAHL
COC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2	ZINC000004281913	568959094	/nfs/dbraw/zinc/95/90/94/568959094.db2.gz	HIZKONXBHJCARZ-WMZOPIPTSA-N	-2	3	409.398	1.611	50	0		HDAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)c(C(=O)[O-])c2)cc1	ZINC000064580536	569068609	/nfs/dbraw/zinc/06/86/09/569068609.db2.gz	LVTJVEJUYZZWAK-UHFFFAOYSA-N	-2	3	405.476	1.946	50	0		HDAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(C(C)=O)cc2)cc1[C@]1(C)NC(=O)[N-]C1=O	ZINC000032926320	525081652	/nfs/dbraw/zinc/08/16/52/525081652.db2.gz	GMGVQWUJXFHUEM-IBGZPJMESA-N	-2	3	417.443	1.753	50	0		HDAAHL
COC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2	ZINC000100942964	559142198	/nfs/dbraw/zinc/14/21/98/559142198.db2.gz	RQMYNOQGZLVAKN-WMZOPIPTSA-N	-2	3	409.398	1.611	50	0		HDAAHL
CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3cccc(Br)c3)c(=O)c1-2	ZINC000101135862	560788404	/nfs/dbraw/zinc/78/84/04/560788404.db2.gz	KSKCWDFGQHXTPN-YPMHNXCESA-N	-2	3	408.208	1.088	50	0		HDAAHL
CCN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1	ZINC000036353242	569147691	/nfs/dbraw/zinc/14/76/91/569147691.db2.gz	SFQXIEFMCONWHB-LJQANCHMSA-N	-2	3	402.451	1.734	50	0		HDAAHL
COCCOc1ccc(S(=O)(=O)[N-]c2cc3c(c(C(=O)[O-])c2)OCCO3)cc1	ZINC000079020513	569424249	/nfs/dbraw/zinc/42/42/49/569424249.db2.gz	DUUGPRZQHPOQEQ-UHFFFAOYSA-N	-2	3	409.416	1.982	50	0		HDAAHL
CCN1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000031817707	521690694	/nfs/dbraw/zinc/69/06/94/521690694.db2.gz	LHZKCVFVKNKNNE-LJQANCHMSA-N	-2	3	402.451	1.734	50	0		HDAAHL
Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000001216508	558847341	/nfs/dbraw/zinc/84/73/41/558847341.db2.gz	PFAWDVGCOJZFDR-UHFFFAOYSA-N	-2	3	407.249	1.563	50	0		HDAAHL
Cn1c2ccc(S(=O)(=O)[O-])cc2/c(=N\[N-]S(C)(=O)=O)cc1-c1ccccc1	ZINC000031761466	569012683	/nfs/dbraw/zinc/01/26/83/569012683.db2.gz	NCTIDJBXOKKDPP-SDXDJHTJSA-N	-2	3	407.473	1.457	50	0		HDAAHL
Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc([O-])cc([O-])c12	ZINC000020648233	558397435	/nfs/dbraw/zinc/39/74/35/558397435.db2.gz	DQGFZUAJJVGNSR-UHFFFAOYSA-N	-2	3	423.469	1.837	50	0		HDAAHL
COC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2	ZINC000100909583	560762460	/nfs/dbraw/zinc/76/24/60/560762460.db2.gz	HIZKONXBHJCARZ-SJLPKXTDSA-N	-2	3	409.398	1.611	50	0		HDAAHL
CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3cccc(Br)c3)c(=O)c1-2	ZINC000018102056	560775860	/nfs/dbraw/zinc/77/58/60/560775860.db2.gz	KSKCWDFGQHXTPN-AAEUAGOBSA-N	-2	3	408.208	1.088	50	0		HDAAHL
COc1ccc([C@@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=NN2C(C)=O)c(OC)c1	ZINC000101495143	560796248	/nfs/dbraw/zinc/79/62/48/560796248.db2.gz	IRSKEELTXIEVQL-ZDUSSCGKSA-N	-2	3	404.448	1.863	50	0		HDAAHL
COc1ccc([C@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=NN2C(C)=O)c(OC)c1	ZINC000101495145	560796341	/nfs/dbraw/zinc/79/63/41/560796341.db2.gz	IRSKEELTXIEVQL-CYBMUJFWSA-N	-2	3	404.448	1.863	50	0		HDAAHL
C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)Nc3cc(C(=O)[O-])ccc3[O-])cc2)C1=O	ZINC000041195109	524750194	/nfs/dbraw/zinc/75/01/94/524750194.db2.gz	FBWCEJBBERCJRL-JTQLQIEISA-N	-2	3	404.400	1.655	50	0		HDAAHL
CCC(=O)N1N=C(c2c(=O)[n-]c(=S)n(C)c2[O-])C[C@H]1c1ccc2c(c1)OCO2	ZINC000015670677	568961859	/nfs/dbraw/zinc/96/18/59/568961859.db2.gz	IZTNIMKRPCWPGL-NSHDSACASA-N	-2	3	402.432	1.965	50	0		HDAAHL
O=C(CC[C@H]1NC(=O)[N-]C1=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000009126899	571226693	/nfs/dbraw/zinc/22/66/93/571226693.db2.gz	VRNVLSURBGVOOE-OAHLLOKOSA-N	-2	3	420.422	1.553	50	0		HDAAHL
Cc1c(C)[n+]([O-])c([C@@H](c2ccc([O-])c(Cl)c2)c2c([O-])n(C)c(=O)n(C)c2=O)n1C	ZINC000409415357	559251191	/nfs/dbraw/zinc/25/11/91/559251191.db2.gz	CIPKOFARDBOPGP-AWEZNQCLSA-N	-2	3	420.853	1.433	50	0		HDAAHL
CSc1nc([O-])c(C(c2ccncc2)C2C(=O)N=C(SC)NC2=O)c(=O)[n-]1	ZINC000022358546	558483093	/nfs/dbraw/zinc/48/30/93/558483093.db2.gz	RFSYFINMAYHLPU-UHFFFAOYSA-N	-2	3	405.461	1.283	50	0		HDAAHL
CSc1nc([O-])c(C(c2ccncc2)C2C(=O)N=C(SC)[N-]C2=O)c(=O)[n-]1	ZINC000022358546	558483096	/nfs/dbraw/zinc/48/30/96/558483096.db2.gz	RFSYFINMAYHLPU-UHFFFAOYSA-N	-3	3	405.461	1.283	50	0		HDAAHL
CCCn1c(=O)[n-]nc1SCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013394328	558531525	/nfs/dbraw/zinc/53/15/25/558531525.db2.gz	ROUVUBIBVCENTC-CQSZACIVSA-N	-2	3	403.464	1.779	50	0		HDAAHL
O=C1Nc2c(c(=O)[n-]c(=O)n2-c2ccccc2)[C@]1([N-]c1ncccn1)C(F)(F)F	ZINC000004196040	558780732	/nfs/dbraw/zinc/78/07/32/558780732.db2.gz	LCPVROGYWQRVQV-MRXNPFEDSA-N	-2	3	404.308	1.138	50	0		HDAAHL
COC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2	ZINC000100942953	559142192	/nfs/dbraw/zinc/14/21/92/559142192.db2.gz	RQMYNOQGZLVAKN-AEFFLSMTSA-N	-2	3	409.398	1.611	50	0		HDAAHL
COc1ccccc1[C@@H]1N[C@H](C(=O)[O-])[C@@H]2C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@H]12	ZINC000245247138	569055379	/nfs/dbraw/zinc/05/53/79/569055379.db2.gz	QEDAEDLVVRNFCM-YVSFHVDLSA-N	-2	3	410.382	1.297	50	0		HDAAHL
CC(=O)Nc1c([O-])nc(SCC(=O)Nc2c(Cl)cccc2Cl)[n-]c1=O	ZINC000004690728	557581581	/nfs/dbraw/zinc/58/15/81/557581581.db2.gz	WGPIIHWLIJGCCN-UHFFFAOYSA-N	-2	3	403.247	1.182	50	0		HDAAHL
CN1CCN([C@H]2CCN(C(=O)c3ccc(C(=O)[O-])cc3)C[C@H]2CCC(=O)[O-])CC1	ZINC000091849332	559074151	/nfs/dbraw/zinc/07/41/51/559074151.db2.gz	OAPPEFBGRCYKCB-MSOLQXFVSA-N	-2	3	403.479	1.328	50	0		HDAAHL
COC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2	ZINC000100909589	560762479	/nfs/dbraw/zinc/76/24/79/560762479.db2.gz	HIZKONXBHJCARZ-FUHWJXTLSA-N	-2	3	409.398	1.611	50	0		HDAAHL
COc1ccc(C(=O)Nc2c(N)nc(SC(C(C)=O)=C(C)[O-])[n-]c2=O)cc1OC	ZINC000018099623	560775651	/nfs/dbraw/zinc/77/56/51/560775651.db2.gz	FJBYTCDNCJSPRQ-UHFFFAOYSA-N	-2	3	420.447	1.260	50	0		HDAAHL
COC(=O)c1sc2[n-]c(CC(=O)Nc3ccc(C(=O)[O-])cc3)nc(=O)c2c1C	ZINC000055504188	568778091	/nfs/dbraw/zinc/77/80/91/568778091.db2.gz	WWAGVFUCVMJFMK-UHFFFAOYSA-N	-2	3	401.400	1.959	50	0		HDAAHL
COc1ccccc1[C@@H]1N[C@H](C(=O)[O-])[C@H]2C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@@H]12	ZINC000245247136	569055383	/nfs/dbraw/zinc/05/53/83/569055383.db2.gz	QEDAEDLVVRNFCM-QZWWFDLISA-N	-2	3	410.382	1.297	50	0		HDAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(C(C)=O)cc2)cc1[C@@]1(C)NC(=O)[N-]C1=O	ZINC000032926318	525080904	/nfs/dbraw/zinc/08/09/04/525080904.db2.gz	GMGVQWUJXFHUEM-LJQANCHMSA-N	-2	3	417.443	1.753	50	0		HDAAHL
Cn1c(N)c(C(c2ccc(F)cc2)c2c(N)n(C)c(=S)[n-]c2=O)c(=O)[n-]c1=S	ZINC000020607380	558388283	/nfs/dbraw/zinc/38/82/83/558388283.db2.gz	RAOQCVSDGVRIJD-UHFFFAOYSA-N	-2	3	420.495	1.683	50	0		HDAAHL
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1ccccc1C(=O)N1CCCCCC1	ZINC000033330776	559061860	/nfs/dbraw/zinc/06/18/60/559061860.db2.gz	RYHUHTZCMFLWIZ-UHFFFAOYSA-N	-2	3	406.464	1.189	50	0		HDAAHL
C[C@@H]([N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F)C(=O)Cc1ccccc1	ZINC000095443856	568611172	/nfs/dbraw/zinc/61/11/72/568611172.db2.gz	BSTPQYQHYATBBQ-GFCCVEGCSA-N	-2	3	414.480	1.676	50	0		HDAAHL
O=c1cc(CO)oc(C(c2ccc(F)c(Cl)c2)c2oc(CO)cc(=O)c2[O-])c1[O-]	ZINC000095477550	568631182	/nfs/dbraw/zinc/63/11/82/568631182.db2.gz	SQQASKLSVYLUBJ-UHFFFAOYSA-N	-2	3	424.764	1.962	50	0		HDAAHL
COC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2	ZINC000004281912	568959105	/nfs/dbraw/zinc/95/91/05/568959105.db2.gz	HIZKONXBHJCARZ-AEFFLSMTSA-N	-2	3	409.398	1.611	50	0		HDAAHL
Cc1csc(=Nc2ccccc2)n1CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000003055228	557793259	/nfs/dbraw/zinc/79/32/59/557793259.db2.gz	FCUHCHBZXAIVLY-UHFFFAOYSA-O	-4	3	409.317	1.479	50	0		HDAAHL
O=C(CSc1nc([O-])cc(=O)[n-]1)Nc1ccc(I)cc1	ZINC000010059419	557854828	/nfs/dbraw/zinc/85/48/28/557854828.db2.gz	JRSRXIBKSAFPJN-UHFFFAOYSA-N	-2	3	403.201	1.811	50	0		HDAAHL
O=S(=O)([N-]CC[N-]S(=O)(=O)c1cccc(F)c1F)c1cccc(F)c1F	ZINC000060357172	558868847	/nfs/dbraw/zinc/86/88/47/558868847.db2.gz	DKQFTBDZZHINGJ-UHFFFAOYSA-N	-2	3	412.386	1.500	50	0		HDAAHL
COC(=O)c1c[n-]c(C(=O)OC)c1[N-]S(=O)(=O)c1ccc(OC)c(F)c1C	ZINC000170610499	569245315	/nfs/dbraw/zinc/24/53/15/569245315.db2.gz	LAAGVCUROGXGLC-UHFFFAOYSA-N	-2	3	400.384	1.845	50	0		HDAAHL
O=C(CC[C@@H]1NC(=O)[N-]C1=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000009126900	571226683	/nfs/dbraw/zinc/22/66/83/571226683.db2.gz	VRNVLSURBGVOOE-HNNXBMFYSA-N	-2	3	420.422	1.553	50	0		HDAAHL
C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)Nc3cc(C(=O)[O-])ccc3[O-])cc2)C1=O	ZINC000041195105	525165104	/nfs/dbraw/zinc/16/51/04/525165104.db2.gz	FBWCEJBBERCJRL-SNVBAGLBSA-N	-2	3	404.400	1.655	50	0		HDAAHL
CSc1nc([O-])c(C(c2ccccn2)C2C(=O)N=C(SC)NC2=O)c(=O)[n-]1	ZINC000016225521	558779559	/nfs/dbraw/zinc/77/95/59/558779559.db2.gz	GDJDONXLZAWRRY-UHFFFAOYSA-N	-2	3	405.461	1.283	50	0		HDAAHL
CSc1nc([O-])c(C(c2ccccn2)C2C(=O)N=C(SC)[N-]C2=O)c(=O)[n-]1	ZINC000016225521	558779562	/nfs/dbraw/zinc/77/95/62/558779562.db2.gz	GDJDONXLZAWRRY-UHFFFAOYSA-N	-3	3	405.461	1.283	50	0		HDAAHL
COC(=O)c1ccc([O-])cc1[N-]S(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1	ZINC000253424219	559280399	/nfs/dbraw/zinc/28/03/99/559280399.db2.gz	BXTXZFXQDGAAOC-UHFFFAOYSA-N	-2	3	403.409	1.522	50	0		HDAAHL
COc1ccc(OC)c([C@@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=NN2C(C)=O)c1	ZINC000101764447	560801107	/nfs/dbraw/zinc/80/11/07/560801107.db2.gz	IBZVLSSSNVKULC-ZDUSSCGKSA-N	-2	3	404.448	1.863	50	0		HDAAHL
CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccsc2C(N)=O)cc1F	ZINC000095447101	568612164	/nfs/dbraw/zinc/61/21/64/568612164.db2.gz	LAQVKGNHDSAIAS-UHFFFAOYSA-N	-2	3	421.497	1.939	50	0		HDAAHL
Cc1nnc([N-]C(=O)c2ccc(S(=O)(=O)[N-]Cc3ccc4c(c3)OCO4)o2)s1	ZINC000035597511	569045780	/nfs/dbraw/zinc/04/57/80/569045780.db2.gz	NMKZBLSNYRGUKM-UHFFFAOYSA-N	-2	3	422.444	1.899	50	0		HDAAHL
CCN1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)/C=C/C(=O)[O-])ccc32)CC1	ZINC000036358381	569149650	/nfs/dbraw/zinc/14/96/50/569149650.db2.gz	ULWWEDXIEXADSQ-UEKDZROGSA-N	-2	3	400.435	1.510	50	0		HDAAHL
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2cc([O-])ccc2C(=O)OC)c1	ZINC000253429215	569368799	/nfs/dbraw/zinc/36/87/99/569368799.db2.gz	QWFYABPMYUUPLO-UHFFFAOYSA-N	-2	3	423.399	1.553	50	0		HDAAHL
COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)c2cc(=O)[n-]c(=O)[nH]2)c1	ZINC000009545888	571267667	/nfs/dbraw/zinc/26/76/67/571267667.db2.gz	XWVPQEINVDGCNH-UHFFFAOYSA-N	-2	3	416.415	1.125	50	0		HDAAHL
CCN1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000031817713	521694143	/nfs/dbraw/zinc/69/41/43/521694143.db2.gz	LHZKCVFVKNKNNE-IBGZPJMESA-N	-2	3	402.451	1.734	50	0		HDAAHL
O=C1Nc2c(c(=O)[n-]c(=O)n2-c2ccccc2)[C@@]1([N-]c1ncccn1)C(F)(F)F	ZINC000004196041	558780611	/nfs/dbraw/zinc/78/06/11/558780611.db2.gz	LCPVROGYWQRVQV-INIZCTEOSA-N	-2	3	404.308	1.138	50	0		HDAAHL
CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000004893461	559198732	/nfs/dbraw/zinc/19/87/32/559198732.db2.gz	VKYJUMVBVMBKBV-WCQYABFASA-N	-2	3	408.208	1.088	50	0		HDAAHL
Cn1ncnc1COc1ccc(S(=O)(=O)[N-]c2cccc(-c3nnn[n-]3)c2)cc1	ZINC000095447979	568612417	/nfs/dbraw/zinc/61/24/17/568612417.db2.gz	DFHZQVJUXSPVMA-UHFFFAOYSA-N	-2	3	412.435	1.375	50	0		HDAAHL
Nc1[nH]c(=S)[n-]c(=O)c1C(c1ccc2c(c1)OCO2)c1c(N)[nH]c(=S)[n-]c1=O	ZINC000008382938	557784696	/nfs/dbraw/zinc/78/46/96/557784696.db2.gz	BSJBOHVULWEAPG-UHFFFAOYSA-N	-2	3	418.460	1.252	50	0		HDAAHL
CCCNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2[O-])cc1	ZINC000072313016	558838517	/nfs/dbraw/zinc/83/85/17/558838517.db2.gz	ZLWBKJKDANWHAW-UHFFFAOYSA-N	-3	3	414.461	1.580	50	0		HDAAHL
CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3cccc(Br)c3)c(=O)c1-2	ZINC000101135856	560788413	/nfs/dbraw/zinc/78/84/13/560788413.db2.gz	KSKCWDFGQHXTPN-DGCLKSJQSA-N	-2	3	408.208	1.088	50	0		HDAAHL
COc1ccc([C@@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=NN2C(C)=O)cc1OC	ZINC000101495064	560796125	/nfs/dbraw/zinc/79/61/25/560796125.db2.gz	GMCXEXVDQFDPLJ-LBPRGKRZSA-N	-2	3	404.448	1.863	50	0		HDAAHL
COc1ccccc1[C@@H]1N[C@H](C(=O)[O-])[C@H]2C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@H]12	ZINC000106811990	560893903	/nfs/dbraw/zinc/89/39/03/560893903.db2.gz	QEDAEDLVVRNFCM-QAETUUGQSA-N	-2	3	410.382	1.297	50	0		HDAAHL
COc1ccccc1[C@@H]1N[C@H](C(=O)[O-])[C@@H]2C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@@H]12	ZINC000226934307	569039938	/nfs/dbraw/zinc/03/99/38/569039938.db2.gz	QEDAEDLVVRNFCM-NCOADZHNSA-N	-2	3	410.382	1.297	50	0		HDAAHL
C[C@H]([N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F)C(=O)Cc1ccccc1	ZINC000095443855	568611179	/nfs/dbraw/zinc/61/11/79/568611179.db2.gz	BSTPQYQHYATBBQ-LBPRGKRZSA-N	-2	3	414.480	1.676	50	0		HDAAHL
CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Br)ccc23)CC1	ZINC000095481252	568633667	/nfs/dbraw/zinc/63/36/67/568633667.db2.gz	QBRCHXLOHFSFNC-INIZCTEOSA-N	-2	3	410.268	1.862	50	0		HDAAHL
Nc1[nH]c(=O)[n-]c(=O)c1-c1c(-c2ccc(Cl)c(Cl)c2)nc2[nH]c(=O)[nH]c([O-])c1-2	ZINC000012390145	568693563	/nfs/dbraw/zinc/69/35/63/568693563.db2.gz	VVYLTLMGUKUSCB-UHFFFAOYSA-N	-2	3	421.200	1.144	50	0		HDAAHL
COC(=O)[C@@H](CC(C)C)NC(=O)CSc1nc([O-])c(-c2ccccc2)c(=O)[n-]1	ZINC000005196604	559291900	/nfs/dbraw/zinc/29/19/00/559291900.db2.gz	NOTHQIDKQDAFFC-CYBMUJFWSA-N	-2	3	405.476	1.220	50	0	biogenic	HDAAHL
CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3cccc(Br)c3)c(=O)c1-2	ZINC000101135867	560788438	/nfs/dbraw/zinc/78/84/38/560788438.db2.gz	KSKCWDFGQHXTPN-WCQYABFASA-N	-2	3	408.208	1.088	50	0		HDAAHL
CCN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)/C=C/C(=O)[O-])cc32)CC1	ZINC000036359555	569151588	/nfs/dbraw/zinc/15/15/88/569151588.db2.gz	LDPNYSRTWGLLSI-ZMBJWTFHSA-N	-2	3	400.435	1.510	50	0		HDAAHL
CC(Nc1cccc(NC(C)=C2C(=O)[N-]C(=O)NC2=O)c1)=C1C(=O)[N-]C(=O)NC1=O	ZINC000009460938	571260516	/nfs/dbraw/zinc/26/05/16/571260516.db2.gz	GJDXRGLKZRFNGE-UHFFFAOYSA-N	-2	3	412.362	1.675	50	0		HDAAHL
CCOC(=O)[C@]([N-]c1ncccn1)([N-]S(=O)(=O)c1ccccc1)C(F)(F)F	ZINC000002050604	557300920	/nfs/dbraw/zinc/30/09/20/557300920.db2.gz	POHDILHXMPSPMF-AWEZNQCLSA-N	-2	3	404.370	1.689	50	0		HDAAHL
CSc1nc(N)c(C(c2ccccc2)c2c(N)nc(SC)[n-]c2=O)c(=O)[n-]1	ZINC000006413073	557701820	/nfs/dbraw/zinc/70/18/20/557701820.db2.gz	WDWRQEBJYQOQNI-UHFFFAOYSA-N	-2	3	402.505	1.642	50	0		HDAAHL
COc1ccc(C(c2c(N)[nH]c(=S)[n-]c2=O)c2c(N)[nH]c(=S)[n-]c2=O)cc1	ZINC000012340821	558386267	/nfs/dbraw/zinc/38/62/67/558386267.db2.gz	RLAAZXQROFZCPT-UHFFFAOYSA-N	-2	3	404.477	1.532	50	0		HDAAHL
COc1ccc([C@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=NN2C(C)=O)cc1OC	ZINC000101495067	560796106	/nfs/dbraw/zinc/79/61/06/560796106.db2.gz	GMCXEXVDQFDPLJ-GFCCVEGCSA-N	-2	3	404.448	1.863	50	0		HDAAHL
CCC(=O)N1N=C(c2c(=O)[n-]c(=S)n(C)c2[O-])C[C@@H]1c1ccc2c(c1)OCO2	ZINC000015670676	568961887	/nfs/dbraw/zinc/96/18/87/568961887.db2.gz	IZTNIMKRPCWPGL-LLVKDONJSA-N	-2	3	402.432	1.965	50	0		HDAAHL
CCN(CCN(C)C)c1ncc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1C(=O)[O-]	ZINC000035397467	569034829	/nfs/dbraw/zinc/03/48/29/569034829.db2.gz	QHMGAGOSMNJGJQ-UHFFFAOYSA-N	-2	3	422.507	1.977	50	0		HDAAHL
CN1CCN([C@H]2CCN(C(=O)c3cccc(C(=O)[O-])c3)C[C@H]2CCC(=O)[O-])CC1	ZINC000095355443	559079917	/nfs/dbraw/zinc/07/99/17/559079917.db2.gz	VNAIFFOLMXUINX-MSOLQXFVSA-N	-2	3	403.479	1.328	50	0		HDAAHL
CCc1c([O-])nc(SCC(=O)Nc2nc3ccc(C(=O)OC)cc3s2)[n-]c1=O	ZINC000100818263	559269464	/nfs/dbraw/zinc/26/94/64/559269464.db2.gz	ANRVNRKRQAXGBZ-UHFFFAOYSA-N	-2	3	420.472	1.793	50	0		HDAAHL
Cc1ccc(-c2nc3[nH]c(=O)[n-]c([O-])c-3c2-c2c(=O)[n-]c(=O)[nH]c2-n2cccc2)cc1	ZINC000046009243	568423645	/nfs/dbraw/zinc/42/36/45/568423645.db2.gz	OLAOXQJQAUAJFE-UHFFFAOYSA-N	-3	3	416.397	1.354	50	0		HDAAHL
CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Br)ccc23)CC1	ZINC000095481253	568633662	/nfs/dbraw/zinc/63/36/62/568633662.db2.gz	QBRCHXLOHFSFNC-MRXNPFEDSA-N	-2	3	410.268	1.862	50	0		HDAAHL
Cc1c2ccc([O-])c(C)c2oc(=O)c1CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-]	ZINC000002104999	569282185	/nfs/dbraw/zinc/28/21/85/569282185.db2.gz	NLAOMFVGKOTUSH-AWEZNQCLSA-N	-2	3	419.434	1.066	50	0	biogenic	HDAAHL
O=C(NN1CC(=O)[N-]C1=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1	ZINC000009336710	571249279	/nfs/dbraw/zinc/24/92/79/571249279.db2.gz	HTFIKDYANJOORZ-UHFFFAOYSA-N	-2	3	408.823	1.337	50	0		HDAAHL
CCCn1c(=O)[n-]nc1SCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013394326	558531188	/nfs/dbraw/zinc/53/11/88/558531188.db2.gz	ROUVUBIBVCENTC-AWEZNQCLSA-N	-2	3	403.464	1.779	50	0		HDAAHL
CCN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1	ZINC000036353241	569147670	/nfs/dbraw/zinc/14/76/70/569147670.db2.gz	SFQXIEFMCONWHB-IBGZPJMESA-N	-2	3	402.451	1.734	50	0		HDAAHL
CCN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)/C=C/C(=O)[O-])cc32)CC1	ZINC000036359554	569151600	/nfs/dbraw/zinc/15/16/00/569151600.db2.gz	LDPNYSRTWGLLSI-UEKDZROGSA-N	-2	3	400.435	1.510	50	0		HDAAHL
CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000100568218	559228522	/nfs/dbraw/zinc/22/85/22/559228522.db2.gz	VKYJUMVBVMBKBV-AAEUAGOBSA-N	-2	3	408.208	1.088	50	0		HDAAHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2cccc(-c3nc4cccnc4s3)c2)c[nH]1	ZINC000010188266	571296327	/nfs/dbraw/zinc/29/63/27/571296327.db2.gz	DPPMYWONTKUJQZ-UHFFFAOYSA-N	-2	3	401.429	1.536	50	0		HDAAHL
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1ccccc1C(=O)NCc1ccccc1	ZINC000033330795	559061852	/nfs/dbraw/zinc/06/18/52/559061852.db2.gz	YCQZTYMFPUSJHV-UHFFFAOYSA-N	-2	3	414.443	1.102	50	0		HDAAHL
COC(=O)[C@H](CC(C)C)NC(=O)CSc1nc([O-])c(-c2ccccc2)c(=O)[n-]1	ZINC000005196597	559291951	/nfs/dbraw/zinc/29/19/51/559291951.db2.gz	NOTHQIDKQDAFFC-ZDUSSCGKSA-N	-2	3	405.476	1.220	50	0	biogenic	HDAAHL
CSc1nc([O-])c(C(c2ccccc2)C2C(=O)N=C(SC)NC2=O)c(=O)[n-]1	ZINC000018044481	558830086	/nfs/dbraw/zinc/83/00/86/558830086.db2.gz	AYMKVSPJDWHVOF-UHFFFAOYSA-N	-2	3	404.473	1.888	50	0		HDAAHL
CSc1nc([O-])c(C(c2ccccc2)C2C(=O)N=C(SC)[N-]C2=O)c(=O)[n-]1	ZINC000018044481	558830089	/nfs/dbraw/zinc/83/00/89/558830089.db2.gz	AYMKVSPJDWHVOF-UHFFFAOYSA-N	-3	3	404.473	1.888	50	0		HDAAHL
C[C@@H](NC(=O)c1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O)c1ccccc1	ZINC000033330732	559061857	/nfs/dbraw/zinc/06/18/57/559061857.db2.gz	ICQAKRYIXMZBLF-GFCCVEGCSA-N	-2	3	414.443	1.355	50	0		HDAAHL
CCN1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)/C=C/C(=O)[O-])ccc32)CC1	ZINC000036358382	569149629	/nfs/dbraw/zinc/14/96/29/569149629.db2.gz	ULWWEDXIEXADSQ-ZMBJWTFHSA-N	-2	3	400.435	1.510	50	0		HDAAHL
COc1cc(C(c2c(N)[nH]c(=S)[n-]c2=O)C2C(=O)[N-]C(=S)N=C2N)ccc1O	ZINC000012340819	558386252	/nfs/dbraw/zinc/38/62/52/558386252.db2.gz	TYRYXOBSUYZAQF-UHFFFAOYSA-N	-2	3	420.476	1.237	50	0		HDAAHL
Cc1c([O-])ccc2c(C)c(CCC(=O)NCC(=O)N[C@@H](C(=O)[O-])C(C)C)c(=O)oc12	ZINC000011865449	559263685	/nfs/dbraw/zinc/26/36/85/559263685.db2.gz	JXWHSYHGZNFBOB-GOSISDBHSA-N	-2	3	418.446	1.390	50	0		HDAAHL
Cc1c([O-])ccc2c(C)c(CCC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)c(=O)oc12	ZINC000002111943	569284093	/nfs/dbraw/zinc/28/40/93/569284093.db2.gz	JXWHSYHGZNFBOB-SFHVURJKSA-N	-2	3	418.446	1.390	50	0	biogenic	HDAAHL
COC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2	ZINC000100942949	559142159	/nfs/dbraw/zinc/14/21/59/559142159.db2.gz	RQMYNOQGZLVAKN-SJLPKXTDSA-N	-2	3	409.398	1.611	50	0		HDAAHL
CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000100568216	559228496	/nfs/dbraw/zinc/22/84/96/559228496.db2.gz	VKYJUMVBVMBKBV-YPMHNXCESA-N	-2	3	408.208	1.088	50	0		HDAAHL
CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2c(C)c(C)nn2C)c(OC)c1	ZINC000089274530	569053861	/nfs/dbraw/zinc/05/38/61/569053861.db2.gz	RPELKSBGZOPCMM-UHFFFAOYSA-N	-2	3	402.498	1.608	50	0		HDAAHL
C[C@H](NC(=O)c1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O)c1ccccc1	ZINC000033330735	559061868	/nfs/dbraw/zinc/06/18/68/559061868.db2.gz	ICQAKRYIXMZBLF-LBPRGKRZSA-N	-2	3	414.443	1.355	50	0		HDAAHL
CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000018176130	560781365	/nfs/dbraw/zinc/78/13/65/560781365.db2.gz	VKYJUMVBVMBKBV-DGCLKSJQSA-N	-2	3	408.208	1.088	50	0		HDAAHL
CCNC(=O)c1cc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)nc2ccccc21	ZINC000095444330	568611485	/nfs/dbraw/zinc/61/14/85/568611485.db2.gz	GJPDVYSSNRFGKA-UHFFFAOYSA-N	-2	3	424.438	1.669	50	0		HDAAHL
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(O)cc2C)cc1S(N)(=O)=O	ZINC000031667232	568837472	/nfs/dbraw/zinc/83/74/72/568837472.db2.gz	JMDOHLHYNKZBBM-UHFFFAOYSA-N	-2	3	400.434	1.155	50	0		HDAAHL
CCOC(=O)[C@@]([N-]c1ncccn1)([N-]S(=O)(=O)c1ccccc1)C(F)(F)F	ZINC000002050603	557300851	/nfs/dbraw/zinc/30/08/51/557300851.db2.gz	POHDILHXMPSPMF-CQSZACIVSA-N	-2	3	404.370	1.689	50	0		HDAAHL
O=C([O-])c1ccc(C(=O)c2ccc3c(c2)C(=O)N([N-]C(=O)c2ccncc2)C3=O)cc1	ZINC000003146356	557451231	/nfs/dbraw/zinc/45/12/31/557451231.db2.gz	SQEQFVOBKBOLBF-UHFFFAOYSA-N	-2	3	415.361	1.952	50	0		HDAAHL
Cc1noc(C)c1CN1CCN(C[C@@H](CC(=O)Nc2ccccc2[O-])C(=O)[O-])CC1	ZINC000072406100	558985803	/nfs/dbraw/zinc/98/58/03/558985803.db2.gz	WDQSAAIBFLEROL-MRXNPFEDSA-N	-2	3	416.478	1.844	50	0		HDAAHL
CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2ccc([O-])c(C)c2oc1=O)C(=O)[O-]	ZINC000002111341	569284083	/nfs/dbraw/zinc/28/40/83/569284083.db2.gz	AWWHCQCUTCGLFI-MGNBDDOMSA-N	-2	3	418.446	1.390	50	0	biogenic	HDAAHL
COC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2	ZINC000005023433	557626992	/nfs/dbraw/zinc/62/69/92/557626992.db2.gz	RQMYNOQGZLVAKN-FUHWJXTLSA-N	-2	3	409.398	1.611	50	0		HDAAHL
COc1cccc(C(c2c(N)[nH]c(=S)[n-]c2=O)c2c(N)[nH]c(=S)[n-]c2=O)c1	ZINC000012340820	558386235	/nfs/dbraw/zinc/38/62/35/558386235.db2.gz	NRGITHPZETYSPU-UHFFFAOYSA-N	-2	3	404.477	1.532	50	0		HDAAHL
Cc1noc(C)c1CN1CCN(C[C@H](CC(=O)Nc2ccccc2[O-])C(=O)[O-])CC1	ZINC000072406101	558985753	/nfs/dbraw/zinc/98/57/53/558985753.db2.gz	WDQSAAIBFLEROL-INIZCTEOSA-N	-2	3	416.478	1.844	50	0		HDAAHL
O=c1[n-]c([O-])c2c(-c3c(=O)[n-]c(=O)[nH]c3-n3cccc3)c(-c3ccccc3)nc-2[nH]1	ZINC000020896786	568649373	/nfs/dbraw/zinc/64/93/73/568649373.db2.gz	MTBYEPCMSSJOKI-UHFFFAOYSA-N	-3	3	402.370	1.046	50	0		HDAAHL
O=c1c2cc3c(cc2c(=O)n1-c1ccccc1[O-])c(=O)n(-c1ccccc1[O-])c3=O	ZINC000000763022	557077284	/nfs/dbraw/zinc/07/72/84/557077284.db2.gz	WYKSZSGFWPSFIS-UHFFFAOYSA-N	-2	3	400.346	1.302	50	0		HDAAHL
COC(=O)c1ccc(NC(=O)CSc2nc([O-])c(-c3ccccc3)c(=O)[n-]2)cc1	ZINC000001185625	557233617	/nfs/dbraw/zinc/23/36/17/557233617.db2.gz	AUMZQXRUTRBASE-UHFFFAOYSA-N	-2	3	411.439	1.941	50	0		HDAAHL
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1ccccc1C(=O)NC1CCCCC1	ZINC000033330789	559061923	/nfs/dbraw/zinc/06/19/23/559061923.db2.gz	NEHOAVWHMXXYEK-UHFFFAOYSA-N	-2	3	406.464	1.235	50	0		HDAAHL
O=c1cc(CO)oc(C(c2oc(CO)cc(=O)c2[O-])c2c(F)cccc2Cl)c1[O-]	ZINC000095479498	568632626	/nfs/dbraw/zinc/63/26/26/568632626.db2.gz	YBHVZOFJSQISSI-UHFFFAOYSA-N	-2	3	424.764	1.962	50	0		HDAAHL
COC(=O)c1cc(Br)ccc1S(=O)(=O)[N-]N=c1nc(C)cc(C)[n-]1	ZINC000014095996	558620192	/nfs/dbraw/zinc/62/01/92/558620192.db2.gz	OKLPLSHLCGHYHU-UHFFFAOYSA-N	-2	3	415.269	1.948	50	0		HDAAHL
Cc1nc([O-])c([C@@H](c2cccc(Br)c2)C2C(=O)N=C(C)NC2=O)c(=O)[n-]1	ZINC000016363271	558788450	/nfs/dbraw/zinc/78/84/50/558788450.db2.gz	RNIKGKDKSNFCST-UHFFFAOYSA-N	-2	3	419.235	1.824	50	0		HDAAHL
CN(C)S(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2[O-])c1	ZINC000072313008	558838447	/nfs/dbraw/zinc/83/84/47/558838447.db2.gz	PVPKLTIXGDIEBZ-UHFFFAOYSA-N	-3	3	400.434	1.142	50	0		HDAAHL
Cc1c(C)[n+]([O-])c([C@H](c2ccc([O-])c(Cl)c2)c2c([O-])n(C)c(=O)n(C)c2=O)n1C	ZINC000409415358	559251154	/nfs/dbraw/zinc/25/11/54/559251154.db2.gz	CIPKOFARDBOPGP-CQSZACIVSA-N	-2	3	420.853	1.433	50	0		HDAAHL
COC(=O)c1ccccc1NC(=O)CSc1nc([O-])c(-c2ccccc2)c(=O)[n-]1	ZINC000006727308	569041459	/nfs/dbraw/zinc/04/14/59/569041459.db2.gz	LCGAVIYXLYZNHO-UHFFFAOYSA-N	-2	3	411.439	1.941	50	0		HDAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)cc2C(=O)[O-])cc1	ZINC000064461879	569063137	/nfs/dbraw/zinc/06/31/37/569063137.db2.gz	BOBJJQCUYPFELO-UHFFFAOYSA-N	-2	3	405.476	1.946	50	0		HDAAHL
CSc1nc([O-])c(C(c2ccc(O)cc2)C2C(=O)N=C(SC)NC2=O)c(=O)[n-]1	ZINC000013153725	558524065	/nfs/dbraw/zinc/52/40/65/558524065.db2.gz	KLQKEFSWNKXLKE-UHFFFAOYSA-N	-2	3	420.472	1.594	50	0		HDAAHL
CSc1nc([O-])c(C(c2ccc(O)cc2)C2C(=O)N=C(SC)[N-]C2=O)c(=O)[n-]1	ZINC000013153725	558524069	/nfs/dbraw/zinc/52/40/69/558524069.db2.gz	KLQKEFSWNKXLKE-UHFFFAOYSA-N	-3	3	420.472	1.594	50	0		HDAAHL
COCCOc1ccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)cc1C(=O)[O-]	ZINC000096011296	568604265	/nfs/dbraw/zinc/60/42/65/568604265.db2.gz	YHEDJUNFEWHPCF-UHFFFAOYSA-N	-3	3	412.376	1.825	50	0		HDAAHL
O=c1cc(CO)oc(C(c2cccc(Cl)c2F)c2oc(CO)cc(=O)c2[O-])c1[O-]	ZINC000095480225	568633164	/nfs/dbraw/zinc/63/31/64/568633164.db2.gz	ZCZMQDIKDRXKSW-UHFFFAOYSA-N	-2	3	424.764	1.962	50	0		HDAAHL
Cc1c(CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(=O)oc2cc([O-])cc([O-])c12	ZINC000008878927	571130951	/nfs/dbraw/zinc/13/09/51/571130951.db2.gz	MRHGRUMYGYKQRC-KGLIPLIRSA-N	-2	3	422.437	1.863	50	0	biogenic	HDAAHL