smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1C(=Cc2ccccc2)N=C(c2ccccc2)N1Nc1nc([O-])cc(=O)[n-]1	ZINC000001651113	204016917	/nfs/dbraw/zinc/01/69/17/204016917.db2.gz	HQYNFWCLLKWBHR-PTNGSMBKSA-N	-2	3	373.372	1.224	40	0		FDABHL
CCN(Cc1nc(C(=O)[O-])cc(=O)[n-]1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000049470218	205173118	/nfs/dbraw/zinc/17/31/18/205173118.db2.gz	JWXWIHJEZNLIKF-UHFFFAOYSA-N	-2	3	371.802	1.332	40	0		FDABHL
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OCC(=O)[O-])cc2)cc1	ZINC000005940069	518359632	/nfs/dbraw/zinc/35/96/32/518359632.db2.gz	QNVYCEFOJMATGE-UHFFFAOYSA-N	-2	3	364.379	1.909	40	0		FDABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cc1C(=O)[O-]	ZINC000226856786	537567972	/nfs/dbraw/zinc/56/79/72/537567972.db2.gz	UJFVQZIDMAPLPD-UHFFFAOYSA-N	-3	3	367.335	1.598	40	0		FDABHL
Cc1nc(C)c(S(=O)(=O)[N-][C@@H](C(=O)[O-])c2c(C)nn(C)c2C)s1	ZINC000548534069	542693342	/nfs/dbraw/zinc/69/33/42/542693342.db2.gz	PCKWELLKRMAEGF-LLVKDONJSA-N	-2	3	358.445	1.214	40	0		FDABHL
CN1C(=O)SC(=Cc2c(=O)[n-]c(=S)n(-c3ccccc3)c2[O-])C1=O	ZINC000408812585	570689294	/nfs/dbraw/zinc/68/92/94/570689294.db2.gz	NKZCYMGJYLTDAA-SBMLRHLQSA-N	-2	3	361.404	1.260	40	0		FDABHL
O=C([O-])CCSC(=S)[N-]CC[N-]C(=S)SCCC(=O)[O-]	ZINC000005410881	207098856	/nfs/dbraw/zinc/09/88/56/207098856.db2.gz	XZDBWFBHEORTNG-UHFFFAOYSA-N	-4	3	356.516	1.151	40	0		FDABHL
O=C([O-])c1cnc([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)[n-]c1=O	ZINC000224968781	537542794	/nfs/dbraw/zinc/54/27/94/537542794.db2.gz	HMROEHSUGXAEPW-NSHDSACASA-N	-2	3	363.395	1.036	40	0		FDABHL
C[C@@H]1Cc2ccc(C(=O)N[C@H](Cc3ccccc3)C(=O)[O-])c([O-])c2C(=O)O1	ZINC000005260601	207090222	/nfs/dbraw/zinc/09/02/22/207090222.db2.gz	DAEYIVCTQUFNTM-IAQYHMDHSA-N	-2	3	369.373	1.919	40	0	endogenous,in-man	FDABHL
O=C([O-])[C@@H](Cc1ccc(O)cc1)N[C@@H](c1ccccc1)P(=O)([O-])[O-]	ZINC000001590383	518234965	/nfs/dbraw/zinc/23/49/65/518234965.db2.gz	JEUSOUAJTPGJSH-HUUCEWRRSA-N	-3	3	351.295	1.854	40	0		FDABHL
CCc1nc(SC(=Cc2ccc3c(c2)n(C)c(=O)n3C)C(=O)[O-])n[n-]1	ZINC000007342534	518416470	/nfs/dbraw/zinc/41/64/70/518416470.db2.gz	FISCXPZNWBPHAJ-WQLSENKSSA-N	-2	3	359.411	1.775	40	0		FDABHL
CCCc1c(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2)[n-]c1=O	ZINC000013407903	518658073	/nfs/dbraw/zinc/65/80/73/518658073.db2.gz	GMYFMEIBBQCVOB-UHFFFAOYSA-N	-2	3	350.400	1.954	40	0		FDABHL
CC(=O)N[C@H](Cc1cc(C)c([O-])c(I)c1)C(=O)[O-]	ZINC000017004417	518772624	/nfs/dbraw/zinc/77/26/24/518772624.db2.gz	DZHRHKXOBCVTBR-SNVBAGLBSA-N	-2	3	363.151	1.437	40	0		FDABHL
O=C([O-])c1cnc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)[n-]c1=O	ZINC000224968737	209794951	/nfs/dbraw/zinc/79/49/51/209794951.db2.gz	HMROEHSUGXAEPW-LLVKDONJSA-N	-2	3	363.395	1.036	40	0		FDABHL
COC(=O)c1sccc1S(=O)(=O)[N-]Cc1ccc(C(=O)[O-])cc1	ZINC000016189898	220180268	/nfs/dbraw/zinc/18/02/68/220180268.db2.gz	DHGHDBXXJPBAGS-UHFFFAOYSA-N	-2	3	355.393	1.711	40	0		FDABHL
Cc1nc([C@H]2CN(Cc3ccccc3OCC(=O)[O-])CCO2)cc(=O)[n-]1	ZINC000257277968	534502762	/nfs/dbraw/zinc/50/27/62/534502762.db2.gz	OAEAVRJHAWMPIU-MRXNPFEDSA-N	-2	3	359.382	1.528	40	0		FDABHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2Cl)c[nH]1	ZINC000005375894	518343380	/nfs/dbraw/zinc/34/33/80/518343380.db2.gz	JZRRFJNTWBHVSZ-UHFFFAOYSA-N	-2	3	369.708	1.536	40	0		FDABHL
CS(=O)(=O)N(Cc1ccc(Cl)cc1)Cc1ncc(C(=O)[O-])c(=O)[n-]1	ZINC000049468519	522844550	/nfs/dbraw/zinc/84/45/50/522844550.db2.gz	KVLVQFREOKETNJ-UHFFFAOYSA-N	-2	3	371.802	1.083	40	0		FDABHL
Cc1nc([C@@H]2CN(Cc3ccc(OCC(=O)[O-])cc3)CCO2)cc(=O)[n-]1	ZINC000257235352	534502916	/nfs/dbraw/zinc/50/29/16/534502916.db2.gz	GXLJCZWGCRSDQT-INIZCTEOSA-N	-2	3	359.382	1.528	40	0		FDABHL
O=C([O-])[C@@H](Cc1ccc(O)cc1)N[C@H](c1ccccc1)P(=O)([O-])[O-]	ZINC000001590382	210360398	/nfs/dbraw/zinc/36/03/98/210360398.db2.gz	JEUSOUAJTPGJSH-CABCVRRESA-N	-3	3	351.295	1.854	40	0		FDABHL
Cc1nc2c(c(=O)[n-]1)CCN(Cc1cn(CC(=O)[O-])c3ccccc13)C2	ZINC000012117852	518588488	/nfs/dbraw/zinc/58/84/88/518588488.db2.gz	ZOOPESMAQQKLJK-UHFFFAOYSA-N	-2	3	352.394	1.676	40	0		FDABHL
CCS(=O)(=O)N(Cc1nc(C)cc(=O)[n-]1)c1ccc(C(=O)[O-])cc1	ZINC000222557339	568539165	/nfs/dbraw/zinc/53/91/65/568539165.db2.gz	GPGCWWIICIZQEW-UHFFFAOYSA-N	-2	3	351.384	1.133	40	0		FDABHL
CS(=O)(=O)N(Cc1ncc(C(=O)[O-])c(=O)[n-]1)c1ccc(Cl)cc1	ZINC000020134286	211268925	/nfs/dbraw/zinc/26/89/25/211268925.db2.gz	ADLFGIXRRRNJRK-UHFFFAOYSA-N	-2	3	357.775	1.088	40	0		FDABHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc2c(c1)n(C)c(=O)n2C	ZINC000059109163	221124053	/nfs/dbraw/zinc/12/40/53/221124053.db2.gz	QJHIRNPPHUSGOT-UHFFFAOYSA-N	-2	3	368.397	1.531	40	0		FDABHL
O=C1[N-]C(=O)/C(=C\c2cc(Cl)cc(I)c2[O-])N1	ZINC000409047975	570716282	/nfs/dbraw/zinc/71/62/82/570716282.db2.gz	QFSZLVLAVXGICE-FARCUNLSSA-N	-2	3	364.526	1.831	40	0		FDABHL
CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(I)c1[O-]	ZINC000408916919	570698455	/nfs/dbraw/zinc/69/84/55/570698455.db2.gz	ITYUZYVYJFAQHN-XBXARRHUSA-N	-2	3	374.134	1.576	40	0		FDABHL
Cc1nc([C@@H]2CN(Cc3ccccc3OCC(=O)[O-])CCO2)cc(=O)[n-]1	ZINC000257277967	571321816	/nfs/dbraw/zinc/32/18/16/571321816.db2.gz	OAEAVRJHAWMPIU-INIZCTEOSA-N	-2	3	359.382	1.528	40	0		FDABHL
Cc1nc([C@@H]2COCCN2Cc2ccccc2OCC(=O)[O-])cc(=O)[n-]1	ZINC000257277184	571157147	/nfs/dbraw/zinc/15/71/47/571157147.db2.gz	NWTXQYHSQVNJRY-HNNXBMFYSA-N	-2	3	359.382	1.528	40	0		FDABHL
CCOCCc1c([O-])nc(SCC(=O)Nc2ccccc2F)[n-]c1=O	ZINC000013454017	206302492	/nfs/dbraw/zinc/30/24/92/206302492.db2.gz	QGQJQAKGRMDEGJ-UHFFFAOYSA-N	-2	3	367.402	1.924	40	0		FDABHL
O=C1C(=Cc2ccccc2)N=C(c2ccccc2)N1Nc1nc([O-])cc(=O)[n-]1	ZINC000006568061	204255034	/nfs/dbraw/zinc/25/50/34/204255034.db2.gz	HQYNFWCLLKWBHR-RVDMUPIBSA-N	-2	3	373.372	1.224	40	0		FDABHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)c[nH]1	ZINC000223283428	537522636	/nfs/dbraw/zinc/52/26/36/537522636.db2.gz	SCGUYTJTBPILSN-UHFFFAOYSA-N	-2	3	369.708	1.536	40	0		FDABHL
COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2cc([O-])ccc2Cl)n1	ZINC000002521491	204043378	/nfs/dbraw/zinc/04/33/78/204043378.db2.gz	IVNIYQSXICOYPT-UHFFFAOYSA-N	-2	3	373.778	1.058	40	0		FDABHL
O=C([O-])[C@H](Cc1ccc(O)cc1)N[C@@H](c1ccccc1)P(=O)([O-])[O-]	ZINC000001590381	204013510	/nfs/dbraw/zinc/01/35/10/204013510.db2.gz	JEUSOUAJTPGJSH-LSDHHAIUSA-N	-3	3	351.295	1.854	40	0		FDABHL
CC(=O)N[C@@H](Cc1cc(C)c([O-])c(I)c1)C(=O)[O-]	ZINC000001713869	518234071	/nfs/dbraw/zinc/23/40/71/518234071.db2.gz	DZHRHKXOBCVTBR-JTQLQIEISA-N	-2	3	363.151	1.437	40	0		FDABHL
O=S(=O)([N-]c1nccs1)c1ccc(Nc2nc([O-])cs2)cc1	ZINC000016804960	518769989	/nfs/dbraw/zinc/76/99/89/518769989.db2.gz	DKCUCBAMRIOUKT-UHFFFAOYSA-N	-2	3	354.438	1.985	40	0		FDABHL
CN1C(=O)SC(=Cc2c(=O)[n-]c(=S)n(-c3ccccc3)c2[O-])C1=O	ZINC000408812581	570689148	/nfs/dbraw/zinc/68/91/48/570689148.db2.gz	NKZCYMGJYLTDAA-CBFJXKFUSA-N	-2	3	361.404	1.260	40	0		FDABHL
CS(=O)(=O)N(Cc1ccc(Cl)cc1)Cc1nc(C(=O)[O-])cc(=O)[n-]1	ZINC000049470186	208419923	/nfs/dbraw/zinc/41/99/23/208419923.db2.gz	YJSSYNIEOOYVOP-UHFFFAOYSA-N	-2	3	371.802	1.083	40	0		FDABHL
Cc1cc(C)nc(-n2nc3[n-]c(COc4ccccc4)cc(=O)c3c2[O-])n1	ZINC000009926402	518520158	/nfs/dbraw/zinc/52/01/58/518520158.db2.gz	YHBBQULRSJOYQE-UHFFFAOYSA-N	-2	3	363.377	1.993	40	0		FDABHL
COC(=O)Cc1cc(=O)c2c([O-])n(-c3nc4ccccc4s3)nc2[n-]1	ZINC000014607084	518694963	/nfs/dbraw/zinc/69/49/63/518694963.db2.gz	ALWIAOXNEGUANP-UHFFFAOYSA-N	-2	3	356.363	1.332	40	0		FDABHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)[N-]C3=O)ccc1O	ZINC000005881820	518356284	/nfs/dbraw/zinc/35/62/84/518356284.db2.gz	FNODPKSKYNLQMS-UHFFFAOYSA-N	-3	3	362.319	1.350	40	0		FDABHL
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1[O-]	ZINC000408597368	570577169	/nfs/dbraw/zinc/57/71/69/570577169.db2.gz	VCVYNJWYJIKMQR-FPYGCLRLSA-N	-2	3	371.143	1.141	40	0		FDABHL
O=C([O-])c1cnc(C2CCN(S(=O)(=O)c3ccccc3)CC2)[n-]c1=O	ZINC000224968336	537541345	/nfs/dbraw/zinc/54/13/45/537541345.db2.gz	WLQUJHBDGNYRPP-UHFFFAOYSA-N	-2	3	363.395	1.036	40	0		FDABHL
Nc1cccc(-c2cccc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])c2)c1	ZINC000096282152	525158007	/nfs/dbraw/zinc/15/80/07/525158007.db2.gz	HQIXHAKEHYPYKV-UHFFFAOYSA-N	-4	3	358.227	1.987	40	0		FDABHL
Nc1ccc(/C=C/c2ccc([O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000255189999	571321112	/nfs/dbraw/zinc/32/11/12/571321112.db2.gz	UHYIJQMSMZRYPK-OWOJBTEDSA-N	-3	3	371.392	1.638	40	0		FDABHL
Cc1nc([C@H]2CN(Cc3ccc(OCC(=O)[O-])cc3)CCO2)cc(=O)[n-]1	ZINC000257235353	534502896	/nfs/dbraw/zinc/50/28/96/534502896.db2.gz	GXLJCZWGCRSDQT-MRXNPFEDSA-N	-2	3	359.382	1.528	40	0		FDABHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NCCCO	ZINC000217637600	537455242	/nfs/dbraw/zinc/45/52/42/537455242.db2.gz	HAUKNUDPNAVFLD-UHFFFAOYSA-N	-2	3	350.396	1.980	40	0		FDABHL
O=C([O-])/C=C/c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2[O-])c1	ZINC000005392758	518343614	/nfs/dbraw/zinc/34/36/14/518343614.db2.gz	ZIVGLUKDHKOQPA-QPJJXVBHSA-N	-4	3	363.347	1.989	40	0		FDABHL
CCN(Cc1ncc(C(=O)[O-])c(=O)[n-]1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000049468531	221022912	/nfs/dbraw/zinc/02/29/12/221022912.db2.gz	GKDJZUOFZZQNCL-UHFFFAOYSA-N	-2	3	371.802	1.332	40	0		FDABHL
Cc1nc(C)c(S(=O)(=O)[N-][C@H](C(=O)[O-])c2c(C)nn(C)c2C)s1	ZINC000548534070	542693368	/nfs/dbraw/zinc/69/33/68/542693368.db2.gz	PCKWELLKRMAEGF-NSHDSACASA-N	-2	3	358.445	1.214	40	0		FDABHL
Cc1nc([C@H]2COCCN2Cc2ccccc2OCC(=O)[O-])cc(=O)[n-]1	ZINC000257277185	534503027	/nfs/dbraw/zinc/50/30/27/534503027.db2.gz	NWTXQYHSQVNJRY-OAHLLOKOSA-N	-2	3	359.382	1.528	40	0		FDABHL
C[C@H]([N-]S(=O)(=O)c1cc(Br)cc2c1OCC2)C(=O)[O-]	ZINC000262492150	571344460	/nfs/dbraw/zinc/34/44/60/571344460.db2.gz	XNLKQYYZPRQWBH-LURJTMIESA-N	-2	3	350.190	1.135	40	0		FDABHL
CCc1c(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2C)[n-]c1=O	ZINC000013407916	220067352	/nfs/dbraw/zinc/06/73/52/220067352.db2.gz	XPSADDKSZOCPFH-UHFFFAOYSA-N	-2	3	350.400	1.872	40	0		FDABHL
COc1cc(/C=C2\NC(=O)[N-]C2=O)cc(I)c1[O-]	ZINC000100280195	222241030	/nfs/dbraw/zinc/24/10/30/222241030.db2.gz	AACOISDOLSTGJP-CLTKARDFSA-N	-2	3	360.107	1.186	40	0		FDABHL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]Cc2ccc3c(c2)OCO3)c1	ZINC000008030025	518450813	/nfs/dbraw/zinc/45/08/13/518450813.db2.gz	IGBKIFAMPXDHJG-UHFFFAOYSA-N	-2	3	353.327	1.731	40	0		FDABHL
O=c1c2c(ccn1-c1n[n-]c(=S)[n-]1)nc1ncnn1c2-c1ccccc1	ZINC000102336536	222294504	/nfs/dbraw/zinc/29/45/04/222294504.db2.gz	PVBRNEBWDHOOOU-UHFFFAOYSA-N	-2	3	362.378	1.502	40	0		FDABHL
O=C([O-])[C@H](Cc1ccc(O)cc1)N[C@H](c1ccccc1)P(=O)([O-])[O-]	ZINC000001590380	518232655	/nfs/dbraw/zinc/23/26/55/518232655.db2.gz	JEUSOUAJTPGJSH-GJZGRUSLSA-N	-3	3	351.295	1.854	40	0		FDABHL
CCOC(=O)Cc1cc(=O)c2c([O-])n(-c3nc4ccccc4s3)nc2[n-]1	ZINC000009926407	518520114	/nfs/dbraw/zinc/52/01/14/518520114.db2.gz	XHWRAHWUQRNYRC-UHFFFAOYSA-N	-2	3	370.390	1.722	40	0		FDABHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)c[nH]1	ZINC000032553897	519514560	/nfs/dbraw/zinc/51/45/60/519514560.db2.gz	HTLRODMBXAELNZ-UHFFFAOYSA-N	-2	3	369.708	1.536	40	0		FDABHL