smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	ZINC000101123423	569588153	/nfs/dbraw/zinc/58/81/53/569588153.db2.gz	PAQNOBCKTTZXQQ-SGTLLEGYSA-N	-2	3	437.477	3.598	50	30		IHEAHL
O=C([O-])COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	ZINC000101123423	569588154	/nfs/dbraw/zinc/58/81/54/569588154.db2.gz	PAQNOBCKTTZXQQ-SGTLLEGYSA-N	-2	3	437.477	3.598	50	30		IHEAHL
C=CCc1cccc(/C=N/n2c([O-])nc3c4cc(Br)ccc4[nH]c3c2=O)c1[O-]	ZINC000002310862	569272831	/nfs/dbraw/zinc/27/28/31/569272831.db2.gz	GILXBAIPKHWCBW-LSHDLFTRSA-N	-2	3	439.269	3.662	50	30		IHEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1Cl	ZINC000008846453	569479078	/nfs/dbraw/zinc/47/90/78/569479078.db2.gz	BKGMWZQAVANGDC-SFHVURJKSA-N	-2	3	436.247	3.946	50	30		IHEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1Cl	ZINC000008846453	569479079	/nfs/dbraw/zinc/47/90/79/569479079.db2.gz	BKGMWZQAVANGDC-SFHVURJKSA-N	-2	3	436.247	3.946	50	30		IHEAHL
COc1cc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)cc(I)c1[O-]	ZINC000009763578	521992188	/nfs/dbraw/zinc/99/21/88/521992188.db2.gz	DZZAJFXLRXKEBN-CNHKJKLMSA-N	-2	3	446.628	3.803	50	30		IHEAHL
O=C(Nc1ccccc1[O-])C(=O)C(=C([O-])c1ccccc1)c1nc2ccccc2[nH]c1=O	ZINC000002333444	555769488	/nfs/dbraw/zinc/76/94/88/555769488.db2.gz	RSANZJCCELQXGP-FMQUCBEESA-N	-2	3	427.416	3.751	50	30		IHEAHL
O=C(Nc1ccccc1[O-])C([O-])=C(C(=O)c1ccccc1)c1nc2ccccc2[nH]c1=O	ZINC000002333444	555769489	/nfs/dbraw/zinc/76/94/89/555769489.db2.gz	RSANZJCCELQXGP-FMQUCBEESA-N	-2	3	427.416	3.751	50	30		IHEAHL
CCOc1ccc(C=NNc2nnc3c4cc(Br)ccc4nc-3[n-]2)c([O-])c1	ZINC000027469435	569215367	/nfs/dbraw/zinc/21/53/67/569215367.db2.gz	YWYOJAVQRDDNBT-AWQFTUOYSA-N	-2	3	427.262	3.819	50	30		IHEAHL
C=C(C)CN1CCN([C@H](C(=O)[O-])c2cn(Cc3ccccc3)c3ccc(C(=O)[O-])cc23)CC1	ZINC000036357971	518607016	/nfs/dbraw/zinc/60/70/16/518607016.db2.gz	OZGQVRCQTFOXGV-DEOSSOPVSA-N	-2	3	447.535	3.707	50	30		IHEAHL
COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)c([O-])c(OC)c2)cc1	ZINC000001478118	568824164	/nfs/dbraw/zinc/82/41/64/568824164.db2.gz	DARKPTVOGIYJIT-DJKKODMXSA-N	-2	3	435.303	3.975	50	30		IHEAHL
COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2)nn1	ZINC000001499836	555702184	/nfs/dbraw/zinc/70/21/84/555702184.db2.gz	YGGSLIIMEOCZST-OEAKJJBVSA-N	-2	3	434.477	3.895	50	30		IHEAHL
O=C([O-])c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102521724	557352666	/nfs/dbraw/zinc/35/26/66/557352666.db2.gz	KHWUBNBUBRSYAO-NHFXJNLRSA-N	-2	3	444.399	3.919	50	30		IHEAHL
Cc1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1S(=O)(=O)[N-]c1ccc(F)cc1	ZINC000009493903	569540829	/nfs/dbraw/zinc/54/08/29/569540829.db2.gz	MOLMRIPPTLIQLP-UHFFFAOYSA-N	-2	3	445.497	3.607	50	30		IHEAHL
C=C(C)CN1CCN([C@H](C(=O)[O-])c2c3ccccc3n(Cc3ccccc3)c2C(=O)[O-])CC1	ZINC000036365852	518604102	/nfs/dbraw/zinc/60/41/02/518604102.db2.gz	RDDTZOANTLGCBE-QHCPKHFHSA-N	-2	3	447.535	3.707	50	30		IHEAHL
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3ccc(C(=O)[O-])cc23)CC1	ZINC000036357972	518604135	/nfs/dbraw/zinc/60/41/35/518604135.db2.gz	OZGQVRCQTFOXGV-XMMPIXPASA-N	-2	3	447.535	3.707	50	30		IHEAHL
N#Cc1cccc(S(=O)(=O)[N-]c2cc([O-])c(Br)cc2Br)c1	ZINC000225697953	569407150	/nfs/dbraw/zinc/40/71/50/569407150.db2.gz	UWBKYPNLGSORJT-UHFFFAOYSA-N	-2	3	432.093	3.590	50	30		IHEAHL
Cc1cccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)c1	ZINC000016097041	568870305	/nfs/dbraw/zinc/87/03/05/568870305.db2.gz	HVHOHPKPJKEDGJ-UHFFFAOYSA-N	-2	3	441.534	3.777	50	30		IHEAHL
C=C(C)CN1CCN([C@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1	ZINC000036359568	518606317	/nfs/dbraw/zinc/60/63/17/518606317.db2.gz	SXJANFRLHIJOEQ-DEOSSOPVSA-N	-2	3	447.535	3.707	50	30		IHEAHL
Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(NC(=O)c3ccccc3[O-])cc2)cc1	ZINC000001033840	555607128	/nfs/dbraw/zinc/60/71/28/555607128.db2.gz	DYKJRNUQGHFVSE-UHFFFAOYSA-N	-2	3	425.466	3.668	50	30		IHEAHL
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(NC(=O)c3ccccc3[O-])cc2)cc1	ZINC000001033840	555607134	/nfs/dbraw/zinc/60/71/34/555607134.db2.gz	DYKJRNUQGHFVSE-UHFFFAOYSA-N	-2	3	425.466	3.668	50	30		IHEAHL
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(NC(=O)c3ccccc3[O-])cc2)cc1	ZINC000001033840	555607136	/nfs/dbraw/zinc/60/71/36/555607136.db2.gz	DYKJRNUQGHFVSE-UHFFFAOYSA-N	-2	3	425.466	3.668	50	30		IHEAHL
Cc1nc(=O)[n-]c(S[C@H](C)c2nc(=O)c3c(-c4cccs4)csc3[n-]2)c1C#N	ZINC000009593433	569550426	/nfs/dbraw/zinc/55/04/26/569550426.db2.gz	JIBICSQQTUKANH-SECBINFHSA-N	-2	3	427.536	3.830	50	30		IHEAHL
Cc1nc(=O)[n-]c(S[C@@H](C)c2nc(=O)c3c(-c4cccs4)csc3[n-]2)c1C#N	ZINC000009593429	569550416	/nfs/dbraw/zinc/55/04/16/569550416.db2.gz	JIBICSQQTUKANH-VIFPVBQESA-N	-2	3	427.536	3.830	50	30		IHEAHL
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2c3ccccc3n(Cc3ccccc3)c2C(=O)[O-])CC1	ZINC000036365853	518604938	/nfs/dbraw/zinc/60/49/38/518604938.db2.gz	RDDTZOANTLGCBE-HSZRJFAPSA-N	-2	3	447.535	3.707	50	30		IHEAHL
CCOc1cc(Br)cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c1[O-]	ZINC000013548877	520651569	/nfs/dbraw/zinc/65/15/69/520651569.db2.gz	VSGBNRVEBAUMFN-AWQFTUOYSA-N	-2	3	427.262	3.819	50	30		IHEAHL
O=C1c2ccccc2C([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)=CC1=Nc1ccc([O-])cc1	ZINC000100822375	557188508	/nfs/dbraw/zinc/18/85/08/557188508.db2.gz	AVDPMLTZTCUVGG-GFMRDNFCSA-N	-2	3	449.444	3.671	50	30		IHEAHL
COc1cc(/C=C/C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc(Br)c1[O-]	ZINC000013350521	521939412	/nfs/dbraw/zinc/93/94/12/521939412.db2.gz	BJFLTVQCJRXYFY-HWKANZROSA-N	-2	3	437.242	3.531	50	30		IHEAHL
COc1cc(C=NNc2nnc3c4cccc(C)c4nc-3[n-]2)cc(Br)c1[O-]	ZINC000032609465	556542598	/nfs/dbraw/zinc/54/25/98/556542598.db2.gz	PTUWPKPVHNBGAH-ZBKNUEDVSA-N	-2	3	427.262	3.737	50	30		IHEAHL
O=C1c2ccccc2C(=O)C1=C([O-])C=Cc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	ZINC000100488096	557262074	/nfs/dbraw/zinc/26/20/74/557262074.db2.gz	UUSBAOYUXQGGCF-NTCAYCPXSA-N	-2	3	431.469	3.765	50	30		IHEAHL
O=C([O-])c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102521732	557352558	/nfs/dbraw/zinc/35/25/58/557352558.db2.gz	KHWUBNBUBRSYAO-YDJIHCHBSA-N	-2	3	444.399	3.919	50	30		IHEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000102862881	557403198	/nfs/dbraw/zinc/40/31/98/557403198.db2.gz	QXRJJTJOYOYBNZ-NHFXJNLRSA-N	-2	3	444.399	3.919	50	30		IHEAHL
C=CCc1cccc(C=Nn2c(-c3cc(OC)c(OC)c(OC)c3)n[n-]c2=S)c1[O-]	ZINC000001478663	555702002	/nfs/dbraw/zinc/70/20/02/555702002.db2.gz	ZMNPQNRWVBXHJK-WSDLNYQXSA-N	-2	3	426.498	3.950	50	30		IHEAHL
COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2[O-])cc1OC	ZINC000001475976	555701500	/nfs/dbraw/zinc/70/15/00/555701500.db2.gz	RFCGGKVYLFCQGL-DJKKODMXSA-N	-2	3	435.303	3.975	50	30		IHEAHL
COc1cc(-c2nc3ccccn3c2N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])ccc1[O-]	ZINC000252604660	569194309	/nfs/dbraw/zinc/19/43/09/569194309.db2.gz	GCJWFZXXBHHYOI-UHFFFAOYSA-N	-2	3	449.379	3.988	50	30		IHEAHL
COc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)c([O-])c(OC)c2)c1	ZINC000001478955	555701968	/nfs/dbraw/zinc/70/19/68/555701968.db2.gz	GCAYIWOZPGVZHH-DJKKODMXSA-N	-2	3	435.303	3.975	50	30		IHEAHL
CCc1ccc2nc3[n-]c(NN=Cc4cc(Br)c([O-])c(OC)c4)nnc-3c2c1	ZINC000015015550	556484830	/nfs/dbraw/zinc/48/48/30/556484830.db2.gz	CWPMDLRGTLTDGU-ZVBGSRNCSA-N	-2	3	441.289	3.991	50	30		IHEAHL
CCOc1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc(Br)c1[O-]	ZINC000016688237	557155815	/nfs/dbraw/zinc/15/58/15/557155815.db2.gz	WQABGCLAYDPFDE-AWQFTUOYSA-N	-2	3	427.262	3.819	50	30		IHEAHL
O=C([O-])c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102885061	557409464	/nfs/dbraw/zinc/40/94/64/557409464.db2.gz	PQCCELDMZMMHEU-YDJIHCHBSA-N	-2	3	444.399	3.919	50	30		IHEAHL
COc1cc(-c2nc3ccccn3c2/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])ccc1[O-]	ZINC000003068514	569213168	/nfs/dbraw/zinc/21/31/68/569213168.db2.gz	GCJWFZXXBHHYOI-SSDVNMTOSA-N	-2	3	449.379	3.988	50	30		IHEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000008846452	569479061	/nfs/dbraw/zinc/47/90/61/569479061.db2.gz	BKGMWZQAVANGDC-GOSISDBHSA-N	-2	3	436.247	3.946	50	30		IHEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000008846452	569479062	/nfs/dbraw/zinc/47/90/62/569479062.db2.gz	BKGMWZQAVANGDC-GOSISDBHSA-N	-2	3	436.247	3.946	50	30		IHEAHL
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1	ZINC000036359569	518603391	/nfs/dbraw/zinc/60/33/91/518603391.db2.gz	SXJANFRLHIJOEQ-XMMPIXPASA-N	-2	3	447.535	3.707	50	30		IHEAHL
O=C1/C(=C\c2ccc([O-])c(Cl)c2)CS(=O)(=O)C/C1=C\c1ccc([O-])c(Cl)c1	ZINC000072312322	556687350	/nfs/dbraw/zinc/68/73/50/556687350.db2.gz	BXXSCFHSWMVOPX-FUJGBLOQSA-N	-2	3	425.289	3.869	50	30		IHEAHL
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc(Br)c1[O-]	ZINC000015931989	556565416	/nfs/dbraw/zinc/56/54/16/556565416.db2.gz	DWUXTONVXGOPRB-ZSOIEALJSA-N	-2	3	449.282	3.753	50	30		IHEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000102862883	557403230	/nfs/dbraw/zinc/40/32/30/557403230.db2.gz	QXRJJTJOYOYBNZ-YDJIHCHBSA-N	-2	3	444.399	3.919	50	30		IHEAHL
O=C([O-])c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102885059	557409352	/nfs/dbraw/zinc/40/93/52/557409352.db2.gz	PQCCELDMZMMHEU-NHFXJNLRSA-N	-2	3	444.399	3.919	50	30		IHEAHL