smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)c1	ZINC000223445344	407569765	/nfs/dbraw/zinc/56/97/65/407569765.db2.gz	UZGXIGWVAFXNJF-UHFFFAOYSA-N	-2	1	304.302	1.375	40	0		DDABML
CC(C)C[C@H](N[C@@H](c1ccccc1)[P@](=O)([O-])O)C(=O)[O-]	ZINC000001590384	279195027	/nfs/dbraw/zinc/19/50/27/279195027.db2.gz	CZFVOVQMWGYAFW-NWDGAFQWSA-N	-2	1	301.279	1.952	40	0		DDABML
Cc1ccc(Nc2nc3c(c(=O)[n-]2)[C@H](C(=O)[O-])CC(=O)N3)cc1	ZINC000019961305	182171010	/nfs/dbraw/zinc/17/10/10/182171010.db2.gz	ATKDCCVKKIFJMX-SECBINFHSA-N	-2	1	314.301	1.332	40	0		DDABML
CCc1ccc(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)cc1	ZINC000217392093	407500939	/nfs/dbraw/zinc/50/09/39/407500939.db2.gz	FFKLYVZNYZQJEL-UHFFFAOYSA-N	-2	1	302.330	1.847	40	0		DDABML
O=C([O-])[C@H]1CC(=O)Nc2nc(Nc3ccccc3)[n-]c(=O)c21	ZINC000019961301	182170632	/nfs/dbraw/zinc/17/06/32/182170632.db2.gz	GADGMTBXNCDQTI-QMMMGPOBSA-N	-2	1	300.274	1.024	40	0		DDABML
CCOc1ccccc1OCc1ncc(CCC(=O)[O-])c(=O)[n-]1	ZINC000223445584	407570050	/nfs/dbraw/zinc/57/00/50/407570050.db2.gz	LUCBASSZMSGYGS-UHFFFAOYSA-N	-2	1	318.329	1.765	40	0		DDABML
Cc1cccc(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)c1C	ZINC000217391591	407500954	/nfs/dbraw/zinc/50/09/54/407500954.db2.gz	KZQDNBPWHHWSSH-UHFFFAOYSA-N	-2	1	302.330	1.901	40	0		DDABML
Cc1cccc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)c1C	ZINC000223444048	418563743	/nfs/dbraw/zinc/56/37/43/418563743.db2.gz	XZLAUBPLOSGXDU-UHFFFAOYSA-N	-2	1	302.330	1.983	40	0		DDABML
Cc1cccc(C)c1OCc1ncc(CCC(=O)[O-])c(=O)[n-]1	ZINC000223444209	418563657	/nfs/dbraw/zinc/56/36/57/418563657.db2.gz	ZBTWCLCSIGCRDW-UHFFFAOYSA-N	-2	1	302.330	1.983	40	0		DDABML
CC(=O)c1ccc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1	ZINC000223445165	407569914	/nfs/dbraw/zinc/56/99/14/407569914.db2.gz	LAANGNIENRKIFH-UHFFFAOYSA-N	-2	1	316.313	1.569	40	0		DDABML
COc1ccccc1OCc1nc(C)c(CC(=O)[O-])c(=O)[n-]1	ZINC000049468701	407120679	/nfs/dbraw/zinc/12/06/79/407120679.db2.gz	JQCSSQZNVIZEQG-UHFFFAOYSA-N	-2	1	304.302	1.293	40	0		DDABML
CC(C)C[C@H](N[C@H](c1ccccc1)[P@](=O)([O-])O)C(=O)[O-]	ZINC000001590386	406673086	/nfs/dbraw/zinc/67/30/86/406673086.db2.gz	CZFVOVQMWGYAFW-RYUDHWBXSA-N	-2	1	301.279	1.952	40	0		DDABML
COc1ccc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1	ZINC000223444754	407570143	/nfs/dbraw/zinc/57/01/43/407570143.db2.gz	AOVFRTYJNHSCOA-UHFFFAOYSA-N	-2	1	304.302	1.375	40	0		DDABML
Cc1ccc(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)c(C)c1	ZINC000217393356	407501803	/nfs/dbraw/zinc/50/18/03/407501803.db2.gz	MPXMFKXSKONART-UHFFFAOYSA-N	-2	1	302.330	1.901	40	0		DDABML
CC(C)CCC1(CCSC(=O)[S-])C(=O)[N-]C(=O)NC1=O	ZINC000001752236	278749692	/nfs/dbraw/zinc/74/96/92/278749692.db2.gz	VCRMJYGSBTXKPO-UHFFFAOYSA-N	-2	1	318.420	1.948	40	0		DDABML
Cc1ccc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1C	ZINC000223444294	418563579	/nfs/dbraw/zinc/56/35/79/418563579.db2.gz	ZZJXYNKYSZPLOO-UHFFFAOYSA-N	-2	1	302.330	1.983	40	0		DDABML
Cc1ccc(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)cc1C	ZINC000217391905	201514709	/nfs/dbraw/zinc/51/47/09/201514709.db2.gz	HKVMMIMBTSRZPK-UHFFFAOYSA-N	-2	1	302.330	1.901	40	0		DDABML
O=S(=O)([O-])c1ccc([O-])c(I)c1	ZINC000001866565	406681401	/nfs/dbraw/zinc/68/14/01/406681401.db2.gz	ZHYRHLZFGLAMJO-UHFFFAOYSA-N	-2	1	300.073	1.244	40	0		DDABML
CCOc1ccccc1OCc1ncc(CC(=O)[O-])c(=O)[n-]1	ZINC000217388043	407500354	/nfs/dbraw/zinc/50/03/54/407500354.db2.gz	LTTMQCXSPQSXLO-UHFFFAOYSA-N	-2	1	304.302	1.375	40	0		DDABML
CC(=O)Nc1ccccc1OCc1ncc(C(=O)[O-])c(=O)[n-]1	ZINC000217381973	407501363	/nfs/dbraw/zinc/50/13/63/407501363.db2.gz	HDNAYEVHACHYAU-UHFFFAOYSA-N	-2	1	303.274	1.006	40	0		DDABML
CCC(=O)c1ccc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)cc1	ZINC000217386921	407501398	/nfs/dbraw/zinc/50/13/98/407501398.db2.gz	FNHHVQQSGRZGQU-UHFFFAOYSA-N	-2	1	316.313	1.569	40	0		DDABML
CC(=O)c1ccc(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)cc1	ZINC000217392925	407501818	/nfs/dbraw/zinc/50/18/18/407501818.db2.gz	VKJFLKKGSPNBDC-UHFFFAOYSA-N	-2	1	316.313	1.487	40	0		DDABML
CC(=O)Nc1cccc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)c1	ZINC000217381874	407502422	/nfs/dbraw/zinc/50/24/22/407502422.db2.gz	DNASIPBCUREOFL-UHFFFAOYSA-N	-2	1	303.274	1.006	40	0		DDABML
Cc1cc(=O)n(-c2c(C)cc(S(=O)(=O)[O-])cc2Cl)[n-]1	ZINC000095930574	407215268	/nfs/dbraw/zinc/21/52/68/407215268.db2.gz	ADDLWFWQQZHALP-UHFFFAOYSA-N	-2	1	302.739	1.683	40	0		DDABML
CC(=O)c1ccccc1OCc1ncc(CCC(=O)[O-])c(=O)[n-]1	ZINC000223444531	407569555	/nfs/dbraw/zinc/56/95/55/407569555.db2.gz	ZMLMTPJKETXCJF-UHFFFAOYSA-N	-2	1	316.313	1.569	40	0		DDABML
Cc1cc(C)cc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)c1	ZINC000223444369	301228188	/nfs/dbraw/zinc/22/81/88/301228188.db2.gz	BUXWZWHXYPUGMF-UHFFFAOYSA-N	-2	1	302.330	1.983	40	0		DDABML
O=C([O-])[C@H]1CC(c2ccccc2)=NN1C=C1SC(=O)[N-]C1=O	ZINC000256028149	407478469	/nfs/dbraw/zinc/47/84/69/407478469.db2.gz	WGULXPALORKROP-PAKSIRSJSA-N	-2	1	317.326	1.374	40	0		DDABML
O=C([O-])c1cccc(-n2cccc2C=C2NC(=S)[N-]C2=O)c1	ZINC000409098131	418812329	/nfs/dbraw/zinc/81/23/29/418812329.db2.gz	POJLFWRSTBOQFC-XYOKQWHBSA-N	-2	1	313.338	1.521	40	0		DDABML
Cc1cccc(C)c1OCc1nc(C)c(CC(=O)[O-])c(=O)[n-]1	ZINC000217391806	407500973	/nfs/dbraw/zinc/50/09/73/407500973.db2.gz	VCOFZBWYVMQIJQ-UHFFFAOYSA-N	-2	1	302.330	1.901	40	0		DDABML
COc1ccc(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)cc1	ZINC000049468704	407120654	/nfs/dbraw/zinc/12/06/54/407120654.db2.gz	MTWZZSHBHPEMKX-UHFFFAOYSA-N	-2	1	304.302	1.293	40	0		DDABML
COc1cccc(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)c1	ZINC000217393156	407501443	/nfs/dbraw/zinc/50/14/43/407501443.db2.gz	VMWFBEJEKHQZAX-UHFFFAOYSA-N	-2	1	304.302	1.293	40	0		DDABML
Cc1cc(C)c(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)c(C)c1	ZINC000217387277	201515730	/nfs/dbraw/zinc/51/57/30/201515730.db2.gz	GQFLDBOQRQQOII-UHFFFAOYSA-N	-2	1	302.330	1.901	40	0		DDABML
CCc1ccc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1	ZINC000223444446	418563693	/nfs/dbraw/zinc/56/36/93/418563693.db2.gz	GVJULBCLMSXZPR-UHFFFAOYSA-N	-2	1	302.330	1.929	40	0		DDABML
Nc1ncc(NC(=S)Nc2ccc(C(=O)[O-])cc2)c(=O)[n-]1	ZINC000008617777	406791138	/nfs/dbraw/zinc/79/11/38/406791138.db2.gz	BJKCORPTJXNGHT-UHFFFAOYSA-N	-2	1	305.319	1.272	40	0		DDABML
COc1cccc(CSc2nc(CC(=O)[O-])cc(=O)[n-]2)c1	ZINC000026423584	406904675	/nfs/dbraw/zinc/90/46/75/406904675.db2.gz	ICYNBDBQOHIPJA-UHFFFAOYSA-N	-2	1	306.343	1.698	40	0		DDABML
CC(=O)c1ccccc1OCc1ncc(CC(=O)[O-])c(=O)[n-]1	ZINC000217386733	407500833	/nfs/dbraw/zinc/50/08/33/407500833.db2.gz	KIRQGFMNIKKFOX-UHFFFAOYSA-N	-2	1	302.286	1.179	40	0		DDABML
CC(=O)c1ccccc1OCc1nc(C)c(CC(=O)[O-])c(=O)[n-]1	ZINC000217392205	407500470	/nfs/dbraw/zinc/50/04/70/407500470.db2.gz	DPERJZDVBIBANC-UHFFFAOYSA-N	-2	1	316.313	1.487	40	0		DDABML
O=C([O-])CCCCNC(=O)c1cc2ccc([O-])cc2oc1=O	ZINC000306123833	231084150	/nfs/dbraw/zinc/08/41/50/231084150.db2.gz	AYARTTAYIXFPSR-UHFFFAOYSA-N	-2	1	305.286	1.483	40	0		DDABML
CC(=O)c1ccc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)cc1	ZINC000217387476	407500234	/nfs/dbraw/zinc/50/02/34/407500234.db2.gz	UDJBKKAHJVWYKU-UHFFFAOYSA-N	-2	1	302.286	1.179	40	0		DDABML
CC(=O)c1cccc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)c1	ZINC000217386838	407501756	/nfs/dbraw/zinc/50/17/56/407501756.db2.gz	NHGOFXXYFMXCNN-UHFFFAOYSA-N	-2	1	302.286	1.179	40	0		DDABML
O=C([O-])[C@@H]1CC(c2cccs2)=NN1C=C1SC(=O)[N-]C1=O	ZINC000256027876	407479111	/nfs/dbraw/zinc/47/91/11/407479111.db2.gz	HWTFEDFMXQTGHE-VYVBZAQUSA-N	-2	1	323.355	1.436	40	0		DDABML
CCOc1ccccc1OCc1nc(C)c(CC(=O)[O-])c(=O)[n-]1	ZINC000217393461	407502096	/nfs/dbraw/zinc/50/20/96/407502096.db2.gz	IKHJXCNKZZWBMK-UHFFFAOYSA-N	-2	1	318.329	1.683	40	0		DDABML
Cc1cc(C)cc(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)c1	ZINC000217391999	407501011	/nfs/dbraw/zinc/50/10/11/407501011.db2.gz	JRUXRABVDAAMKD-UHFFFAOYSA-N	-2	1	302.330	1.901	40	0		DDABML
CC(=O)c1cccc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)c1	ZINC000223444600	407569947	/nfs/dbraw/zinc/56/99/47/407569947.db2.gz	DEWYRICBCAMQGW-UHFFFAOYSA-N	-2	1	316.313	1.569	40	0		DDABML
O=C([O-])Cc1cnc(COc2cccc3cccnc32)[n-]c1=O	ZINC000217385836	407500545	/nfs/dbraw/zinc/50/05/45/407500545.db2.gz	UEERFLBYXCBKFI-UHFFFAOYSA-N	-2	1	311.297	1.524	40	0		DDABML
CC(C)C[C@@H](N[C@H](c1ccccc1)[P@](=O)([O-])O)C(=O)[O-]	ZINC000001590387	279003650	/nfs/dbraw/zinc/00/36/50/279003650.db2.gz	CZFVOVQMWGYAFW-NEPJUHHUSA-N	-2	1	301.279	1.952	40	0		DDABML
CC(C)C[C@@H](N[C@@H](c1ccccc1)[P@](=O)([O-])O)C(=O)[O-]	ZINC000001590385	406672490	/nfs/dbraw/zinc/67/24/90/406672490.db2.gz	CZFVOVQMWGYAFW-VXGBXAGGSA-N	-2	1	301.279	1.952	40	0		DDABML
Cc1ccc(C)c(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)c1	ZINC000223444129	418563565	/nfs/dbraw/zinc/56/35/65/418563565.db2.gz	QSZJNTGBNNUIDM-UHFFFAOYSA-N	-2	1	302.330	1.983	40	0		DDABML
Cc1ccc(C)c(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)c1	ZINC000217391707	407500123	/nfs/dbraw/zinc/50/01/23/407500123.db2.gz	RDLJYNFRZBVZJB-UHFFFAOYSA-N	-2	1	302.330	1.901	40	0		DDABML
O=C([O-])[C@@H]1CC(c2ccccc2)=NN1C=C1SC(=O)[N-]C1=O	ZINC000256028150	407478688	/nfs/dbraw/zinc/47/86/88/407478688.db2.gz	WGULXPALORKROP-QBQSQJOESA-N	-2	1	317.326	1.374	40	0		DDABML
O=C([O-])COc1ccc(/C=C2/NC(=S)[N-]C2=O)cc1Cl	ZINC000408856919	418811527	/nfs/dbraw/zinc/81/15/27/418811527.db2.gz	MHMFTJFXVFXJOB-XBXARRHUSA-N	-2	1	312.734	1.149	40	0		DDABML
O=C([O-])c1ccc(-n2cccc2C=C2NC(=S)[N-]C2=O)cc1	ZINC000408930662	418811618	/nfs/dbraw/zinc/81/16/18/418811618.db2.gz	AIIOKJBHFVAQMM-XYOKQWHBSA-N	-2	1	313.338	1.521	40	0		DDABML
Cc1n[n-]c(=S)n1N=Cc1ccc(OCCC(=O)[O-])cc1	ZINC000043922650	352376394	/nfs/dbraw/zinc/37/63/94/352376394.db2.gz	OAVQUZGAWXPHBF-RIYZIHGNSA-N	-2	1	306.347	1.985	40	0		DDABML
Cc1ccc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)c(C)c1	ZINC000223445502	407569747	/nfs/dbraw/zinc/56/97/47/407569747.db2.gz	XBPJEPQBBTZZHJ-UHFFFAOYSA-N	-2	1	302.330	1.983	40	0		DDABML
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccccc2C(=O)[O-])cc1	ZINC000005598876	181262440	/nfs/dbraw/zinc/26/24/40/181262440.db2.gz	KBRASHVNQIKREA-UHFFFAOYSA-N	-3	1	321.310	1.884	40	0		DDABML
Cc1ccc(Nc2nc3c(c(=O)[n-]2)[C@@H](C(=O)[O-])CC(=O)N3)cc1	ZINC000019961309	182170844	/nfs/dbraw/zinc/17/08/44/182170844.db2.gz	ATKDCCVKKIFJMX-VIFPVBQESA-N	-2	1	314.301	1.332	40	0		DDABML
O=C([O-])CC(CC(=O)[O-])C[N@@H+](CC(=O)[O-])Cc1ccccc1	ZINC000001592503	406672734	/nfs/dbraw/zinc/67/27/34/406672734.db2.gz	BFEDEBUVJPYTGL-UHFFFAOYSA-N	-2	1	309.318	1.139	40	0		DDABML
O=C([O-])[C@H]1CC(c2cccs2)=NN1C=C1SC(=O)[N-]C1=O	ZINC000256027877	202922358	/nfs/dbraw/zinc/92/23/58/202922358.db2.gz	HWTFEDFMXQTGHE-WVXOVRIESA-N	-2	1	323.355	1.436	40	0		DDABML
CC(=O)c1cccc(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)c1	ZINC000217392303	407500895	/nfs/dbraw/zinc/50/08/95/407500895.db2.gz	FZXRJAAPJKCNHP-UHFFFAOYSA-N	-2	1	316.313	1.487	40	0		DDABML
O=C([O-])[C@@H]1CC(=O)Nc2nc(Nc3ccccc3)[n-]c(=O)c21	ZINC000019961297	182170983	/nfs/dbraw/zinc/17/09/83/182170983.db2.gz	GADGMTBXNCDQTI-MRVPVSSYSA-N	-2	1	300.274	1.024	40	0		DDABML
CCC(=O)c1ccc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)cc1	ZINC000217382611	407501125	/nfs/dbraw/zinc/50/11/25/407501125.db2.gz	ROPNDBJYRZNGJG-UHFFFAOYSA-N	-2	1	302.286	1.640	40	0		DDABML
CC(=O)Nc1ccc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)cc1	ZINC000217382074	407502432	/nfs/dbraw/zinc/50/24/32/407502432.db2.gz	WBOCMSLMMAXYPT-UHFFFAOYSA-N	-2	1	303.274	1.006	40	0		DDABML
O=C([O-])c1cccc(NC(=O)CSc2nccc(=O)[n-]2)c1	ZINC000006813523	181394366	/nfs/dbraw/zinc/39/43/66/181394366.db2.gz	PQJWWUVNRDHXNJ-UHFFFAOYSA-N	-2	1	305.315	1.199	40	0		DDABML