smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1OC[C@@H](S(=O)(=O)[N-]Cc2ccc(F)cc2)[C@H]1c1ccc(F)c(Cl)c1	ZINC000034739426	557451194	/nfs/dbraw/zinc/45/11/94/557451194.db2.gz	OJIPZDVACIWITG-IAGOWNOFSA-N	-1	3	402.850	3.025	10	0		HGAEHM
COc1ccccc1OCC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)[N-]C3=O)cc1	ZINC000008907378	557813718	/nfs/dbraw/zinc/81/37/18/557813718.db2.gz	MSIKWXPANSYBNN-UHFFFAOYSA-N	-1	3	418.405	3.389	10	0		HGAEHM
CN1OC[C@@H](S(=O)(=O)[N-]Cc2ccc(F)cc2)[C@@H]1c1ccc(F)c(Cl)c1	ZINC000034739427	557451139	/nfs/dbraw/zinc/45/11/39/557451139.db2.gz	OJIPZDVACIWITG-SJORKVTESA-N	-1	3	402.850	3.025	10	0		HGAEHM
O=C([O-])[C@@]1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CN2CCC1CC2	ZINC000725244196	559073096	/nfs/dbraw/zinc/07/30/96/559073096.db2.gz	FFSDBRBZZBVMCF-DEOSSOPVSA-N	-1	3	406.482	3.322	10	0		HGAEHM
COCCN(Cc1nc(C)c(Cc2ccc(Cl)cc2)c(=O)[n-]1)C(=O)C1CCC1	ZINC000096317992	559109755	/nfs/dbraw/zinc/10/97/55/559109755.db2.gz	DCOPOLJMJYUBOP-UHFFFAOYSA-N	-1	3	403.910	3.098	10	0		HGAEHM
CN1CC[C@H](c2c([O-])cc(O)c3c2O[C@@H](c2ccccc2Cl)CC3=O)[C@H](O)C1	ZINC000006480848	560205685	/nfs/dbraw/zinc/20/56/85/560205685.db2.gz	IFUXOVRDQZEGPB-JBBXEZCESA-N	-1	3	403.862	3.238	10	0	in-vitro	HGAEHM
COc1ccc(-c2nnc3n2c2ccccc2c(=O)n3CCCOC(C)C)c([O-])c1	ZINC000006781269	568459317	/nfs/dbraw/zinc/45/93/17/568459317.db2.gz	HNUHSWGNAJZWIE-UHFFFAOYSA-N	-1	3	408.458	3.241	10	0		HGAEHM
CN1CC[C@@]2(C(=O)[O-])CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C1	ZINC000399682590	568699201	/nfs/dbraw/zinc/69/92/01/568699201.db2.gz	BOMRWAPQXPQDGX-VOIUYBSRSA-N	-1	3	406.482	3.274	10	0		HGAEHM
Cc1ccccc1-c1csc2[n-]c(CN(C)C[C@H](O)COC(C)C)nc(=O)c12	ZINC000036205867	569109726	/nfs/dbraw/zinc/10/97/26/569109726.db2.gz	QIUODDXZXLFPSP-HNNXBMFYSA-N	-1	3	401.532	3.178	10	0		HGAEHM
COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(=O)c-3c([O-])c2OC)cc1OC	ZINC000001614086	571680867	/nfs/dbraw/zinc/68/08/67/571680867.db2.gz	JDVPHCLYMGBZLE-UHFFFAOYSA-N	-1	3	418.398	3.217	10	0	endogenous,in-man	HGAEHM
COc1ccc(-c2oc3c(OC)c(OC)c(OC)c([O-])c3c(=O)c2OC)cc1OC	ZINC000001614086	571680869	/nfs/dbraw/zinc/68/08/69/571680869.db2.gz	JDVPHCLYMGBZLE-UHFFFAOYSA-N	-1	3	418.398	3.217	10	0	endogenous,in-man	HGAEHM
CN1OC[C@H](S(=O)(=O)[N-]Cc2ccc(F)cc2)[C@H]1c1ccc(F)c(Cl)c1	ZINC000105050336	560860812	/nfs/dbraw/zinc/86/08/12/560860812.db2.gz	OJIPZDVACIWITG-DLBZAZTESA-N	-1	3	402.850	3.025	10	0		HGAEHM
C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1	ZINC000004874185	559195022	/nfs/dbraw/zinc/19/50/22/559195022.db2.gz	PSFVFFOXNVDFLK-BPQIPLTHSA-N	-1	3	406.573	3.333	10	0		HGAEHM
C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1	ZINC000245297189	571223418	/nfs/dbraw/zinc/22/34/18/571223418.db2.gz	PSFVFFOXNVDFLK-NJAFHUGGSA-N	-1	3	406.573	3.333	10	0		HGAEHM
C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1	ZINC000004874191	559195010	/nfs/dbraw/zinc/19/50/10/559195010.db2.gz	PSFVFFOXNVDFLK-KBAYOESNSA-N	-1	3	406.573	3.333	10	0		HGAEHM
CN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669380518	569039997	/nfs/dbraw/zinc/03/99/97/569039997.db2.gz	MSGWEYIJNVADMC-OAQYLSRUSA-N	-1	3	422.481	3.143	10	0		HGAEHM
CN1OC[C@H](S(=O)(=O)[N-]Cc2ccc(F)cc2)[C@@H]1c1ccc(F)c(Cl)c1	ZINC000169682029	569133915	/nfs/dbraw/zinc/13/39/15/569133915.db2.gz	OJIPZDVACIWITG-IRXDYDNUSA-N	-1	3	402.850	3.025	10	0		HGAEHM
C[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1	ZINC000245297191	571223399	/nfs/dbraw/zinc/22/33/99/571223399.db2.gz	PSFVFFOXNVDFLK-NXHRZFHOSA-N	-1	3	406.573	3.333	10	0		HGAEHM
CN1CC[C@H](c2c([O-])cc(O)c3c2O[C@H](c2ccccc2Cl)CC3=O)[C@@H](O)C1	ZINC000014953539	560227855	/nfs/dbraw/zinc/22/78/55/560227855.db2.gz	IFUXOVRDQZEGPB-IGNZVWTISA-N	-1	3	403.862	3.238	10	0	in-vitro	HGAEHM
O=C([O-])c1ccc(CNCc2cccc(Oc3nnnn3-c3ccccc3)c2)cc1	ZINC000013717674	558580216	/nfs/dbraw/zinc/58/02/16/558580216.db2.gz	NCWGSJYMSRAMRZ-UHFFFAOYSA-N	-1	3	401.426	3.443	10	0		HGAEHM
O=C([O-])[C@]1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CN2CCC1CC2	ZINC000725244197	559073102	/nfs/dbraw/zinc/07/31/02/559073102.db2.gz	FFSDBRBZZBVMCF-XMMPIXPASA-N	-1	3	406.482	3.322	10	0		HGAEHM
COc1ccc(Cc2cnc(=S)[n-]c2NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000003029294	571309114	/nfs/dbraw/zinc/30/91/14/571309114.db2.gz	IIQVOPOZZQWHDG-UHFFFAOYSA-N	-1	3	401.513	3.474	10	0		HGAEHM
CC(/C=C1/SC(=S)N(CCC(=O)[N-]C2=NCCS2)C1=O)=C/c1ccccc1	ZINC000001262083	558859543	/nfs/dbraw/zinc/85/95/43/558859543.db2.gz	KHTKFGRNFUHYED-OWTZWGKBSA-N	-1	3	417.581	3.443	10	0		HGAEHM
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Cl)c([O-])c(OC)c1	ZINC000048534553	568442912	/nfs/dbraw/zinc/44/29/12/568442912.db2.gz	JMTYXGJLYHTFGT-UHFFFAOYSA-N	-1	3	409.866	3.415	10	0		HGAEHM
O=C1CC[C@@H](/C=C/[C@@H](O)C(F)(F)c2ccccc2)N1CCCCCCc1nnn[n-]1	ZINC000117395602	569353905	/nfs/dbraw/zinc/35/39/05/569353905.db2.gz	WPTLQOYLIXWRNN-BMQSUSBESA-N	-1	3	419.476	3.003	10	0		HGAEHM
O=C1CC[C@@H](/C=C/[C@@H](O)C(F)(F)c2ccccc2)N1CCCCCCc1nn[n-]n1	ZINC000117395602	569353906	/nfs/dbraw/zinc/35/39/06/569353906.db2.gz	WPTLQOYLIXWRNN-BMQSUSBESA-N	-1	3	419.476	3.003	10	0		HGAEHM
COc1ccc(CCC(=O)Nc2ccc(N3CCCN(C)CC3)cc2C(=O)[O-])cc1	ZINC000064589218	569068967	/nfs/dbraw/zinc/06/89/67/569068967.db2.gz	BNIOJSMSVUOWRC-UHFFFAOYSA-N	-1	3	411.502	3.107	10	0		HGAEHM
O=C(Cc1ccc(S(=O)(=O)[N-][C@H]2CCCc3ccccc32)s1)N1CCCC1	ZINC000064919655	569120920	/nfs/dbraw/zinc/12/09/20/569120920.db2.gz	PIENNUAFTRKKSS-SFHVURJKSA-N	-1	3	404.557	3.269	10	0		HGAEHM
Cc1ccsc1C(O)(c1sccc1C)[C@@H](O)CCN1CCC[C@H](C(=O)[O-])C1	ZINC000077291996	559000644	/nfs/dbraw/zinc/00/06/44/559000644.db2.gz	LRLPWDNQYQPWNA-HOTGVXAUSA-N	-1	3	409.573	3.210	10	0	in-vitro	HGAEHM
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)[C@H](C(C)C)N([O-])C=O)C(=O)Nc1ccccn1	ZINC000026965489	581095319	/nfs/dbraw/zinc/09/53/19/581095319.db2.gz	SMZPWUUYPYYHIV-ZULIPRJHSA-N	-1	3	420.554	3.086	10	0		HGAEHM
Cc1ccsc1C(O)(c1sccc1C)[C@H](O)CCN1CCC[C@H](C(=O)[O-])C1	ZINC000077291993	559000615	/nfs/dbraw/zinc/00/06/15/559000615.db2.gz	LRLPWDNQYQPWNA-JKSUJKDBSA-N	-1	3	409.573	3.210	10	0	in-vitro	HGAEHM
CC1CCN(C(=O)CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[n-]2)CC1	ZINC000006528908	569063288	/nfs/dbraw/zinc/06/32/88/569063288.db2.gz	WAXVBPGBOKSOPM-UHFFFAOYSA-N	-1	3	417.922	3.113	10	0	aggregator	HGAEHM
CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc(Br)cc1	ZINC000002465043	569284679	/nfs/dbraw/zinc/28/46/79/569284679.db2.gz	WFEDYOAELHVMGK-AWEZNQCLSA-N	-1	3	417.350	3.452	10	0		HGAEHM
CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc(Br)cc1	ZINC000002465045	569284802	/nfs/dbraw/zinc/28/48/02/569284802.db2.gz	WFEDYOAELHVMGK-CQSZACIVSA-N	-1	3	417.350	3.452	10	0		HGAEHM
CN(C)c1ccc2c3c1c(N(C)C)ccc3[C@@](O)(C(F)(F)F)O[C@]2([O-])C(F)(F)F	ZINC000001410041	557259370	/nfs/dbraw/zinc/25/93/70/557259370.db2.gz	SXCCOVAVNCTXKR-HOTGVXAUSA-N	-1	3	424.341	3.417	10	0		HGAEHM
O=C(Cc1ccc(S(=O)(=O)[N-][C@@H]2CCCc3ccccc32)s1)N1CCCC1	ZINC000064919656	569121002	/nfs/dbraw/zinc/12/10/02/569121002.db2.gz	PIENNUAFTRKKSS-GOSISDBHSA-N	-1	3	404.557	3.269	10	0		HGAEHM
Cc1ccccc1-c1csc2[n-]c(CN(C)C[C@@H](O)COC(C)C)nc(=O)c12	ZINC000036205870	569109712	/nfs/dbraw/zinc/10/97/12/569109712.db2.gz	QIUODDXZXLFPSP-OAHLLOKOSA-N	-1	3	401.532	3.178	10	0		HGAEHM
CN1CC[C@H](c2c([O-])cc(O)c3c2O[C@H](c2ccccc2Cl)CC3=O)[C@H](O)C1	ZINC000006480846	560205731	/nfs/dbraw/zinc/20/57/31/560205731.db2.gz	IFUXOVRDQZEGPB-RZAIGCCYSA-N	-1	3	403.862	3.238	10	0	in-vitro	HGAEHM
CN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669380512	569040013	/nfs/dbraw/zinc/04/00/13/569040013.db2.gz	MSGWEYIJNVADMC-NRFANRHFSA-N	-1	3	422.481	3.143	10	0		HGAEHM