smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(=O)CCN(C)C)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000003803653	552418619	/nfs/dbraw/zinc/41/86/19/552418619.db2.gz	RSOZZQTUMVBTMR-XGUNBQNXSA-N	0	3	509.640	2.023	50	30	in-man	KEEAHN
COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	ZINC000009186772	553217810	/nfs/dbraw/zinc/21/78/10/553217810.db2.gz	ANPUTCIZVSMQDN-ZHHPLPSFSA-N	0	3	531.631	2.328	50	30		KEEAHN
COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	ZINC000009186773	553217815	/nfs/dbraw/zinc/21/78/15/553217815.db2.gz	ANPUTCIZVSMQDN-AYWGPLOBSA-N	0	3	531.631	2.328	50	30		KEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000016735606	553578843	/nfs/dbraw/zinc/57/88/43/553578843.db2.gz	CYGDXXYQWKWWQE-NRFANRHFSA-N	0	3	516.576	2.375	50	30		KEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000016735609	553578871	/nfs/dbraw/zinc/57/88/71/553578871.db2.gz	CYGDXXYQWKWWQE-OAQYLSRUSA-N	0	3	516.576	2.375	50	30		KEEAHN
Cc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C(=O)C(=O)N2CCN(C)C)cc1	ZINC000016742417	553580483	/nfs/dbraw/zinc/58/04/83/553580483.db2.gz	APCLOWQNDKXFNU-QHCPKHFHSA-N	0	3	513.616	2.156	50	30		KEEAHN
Cc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C(=O)C(=O)N2CCN(C)C)cc1	ZINC000016742418	553580480	/nfs/dbraw/zinc/58/04/80/553580480.db2.gz	APCLOWQNDKXFNU-HSZRJFAPSA-N	0	3	513.616	2.156	50	30		KEEAHN
COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000019883969	553629769	/nfs/dbraw/zinc/62/97/69/553629769.db2.gz	HXIAPTVUGGOIBK-QFIPXVFZSA-N	0	3	501.605	2.476	50	30		KEEAHN
COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000019883972	553629855	/nfs/dbraw/zinc/62/98/55/553629855.db2.gz	HXIAPTVUGGOIBK-JOCHJYFZSA-N	0	3	501.605	2.476	50	30		KEEAHN
COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	ZINC000020024944	553663523	/nfs/dbraw/zinc/66/35/23/553663523.db2.gz	VHARRLWVWJHLQJ-QHCPKHFHSA-N	0	3	531.631	2.484	50	30		KEEAHN
COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	ZINC000020024947	553663448	/nfs/dbraw/zinc/66/34/48/553663448.db2.gz	VHARRLWVWJHLQJ-HSZRJFAPSA-N	0	3	531.631	2.484	50	30		KEEAHN
COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	ZINC000024080558	553788489	/nfs/dbraw/zinc/78/84/89/553788489.db2.gz	PTRGKFPDXAMVQF-QFIPXVFZSA-N	0	3	517.604	2.094	50	30		KEEAHN
COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	ZINC000024080562	553788496	/nfs/dbraw/zinc/78/84/96/553788496.db2.gz	PTRGKFPDXAMVQF-JOCHJYFZSA-N	0	3	517.604	2.094	50	30		KEEAHN
COC[C@H]1OC(=O)C(CN(C)CCCN(C)C)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029134475	553844331	/nfs/dbraw/zinc/84/43/31/553844331.db2.gz	YDFKITVDFUHUQY-DATHZOKXSA-N	0	3	546.661	2.136	50	30	in-vitro	KEEAHN
CCOC(=O)c1sc(N2CCOCC2)nc1CC(C#N)c1nc(N2CCOCC2)sc1C(=O)OCC	ZINC000033356335	553940603	/nfs/dbraw/zinc/94/06/03/553940603.db2.gz	NWPWRZXTNNKMGW-HNNXBMFYSA-N	0	3	535.648	2.476	50	30		KEEAHN
CCOC(=O)c1sc(N2CCOCC2)nc1CC(C#N)c1nc(N2CCOCC2)sc1C(=O)OCC	ZINC000033356336	553940570	/nfs/dbraw/zinc/94/05/70/553940570.db2.gz	NWPWRZXTNNKMGW-OAHLLOKOSA-N	0	3	535.648	2.476	50	30		KEEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@]12c1ccccc1N(CC)C2=O	ZINC000097939526	553759659	/nfs/dbraw/zinc/75/96/59/553759659.db2.gz	IYLMEWFVRFHBAY-NDEPHWFRSA-N	0	3	554.669	2.378	50	30		KEEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@]12c1ccccc1N(CC)C2=O	ZINC000097939527	553759761	/nfs/dbraw/zinc/75/97/61/553759761.db2.gz	IYLMEWFVRFHBAY-MUUNZHRXSA-N	0	3	554.669	2.378	50	30		KEEAHN
CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(OS(C)(=O)=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000097957596	553847079	/nfs/dbraw/zinc/84/70/79/553847079.db2.gz	ZOZUFVUTVAZUDP-DJVNYRPLSA-N	0	3	661.781	2.065	50	30		KEEAHN
CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(OS(C)(=O)=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000097957597	553847011	/nfs/dbraw/zinc/84/70/11/553847011.db2.gz	ZOZUFVUTVAZUDP-XNNNRPJFSA-N	0	3	661.781	2.065	50	30		KEEAHN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N3CCOCC3)c1)=C(O)C(=O)N2CCCN(C)C	ZINC000098046799	554143745	/nfs/dbraw/zinc/14/37/45/554143745.db2.gz	SYNHBLKCKKKIHN-PMERELPUSA-N	0	3	596.706	2.148	50	30		KEEAHN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N3CCOCC3)c1)=C(O)C(=O)N2CCCN(C)C	ZINC000098046800	554143891	/nfs/dbraw/zinc/14/38/91/554143891.db2.gz	SYNHBLKCKKKIHN-SSEXGKCCSA-N	0	3	596.706	2.148	50	30		KEEAHN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)=C(O)C(=O)N2CCCN(C)C	ZINC000098046803	554143728	/nfs/dbraw/zinc/14/37/28/554143728.db2.gz	MNLZLOOQAMKTBH-NDEPHWFRSA-N	0	3	554.669	2.378	50	30		KEEAHN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)=C(O)C(=O)N2CCCN(C)C	ZINC000098046804	554143830	/nfs/dbraw/zinc/14/38/30/554143830.db2.gz	MNLZLOOQAMKTBH-MUUNZHRXSA-N	0	3	554.669	2.378	50	30		KEEAHN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)=C(O)C(=O)N2CCCN(C)C	ZINC000098046821	554144028	/nfs/dbraw/zinc/14/40/28/554144028.db2.gz	XRFADWMYTPWEQF-MUUNZHRXSA-N	0	3	552.653	2.154	50	30		KEEAHN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)=C(O)C(=O)N2CCCN(C)C	ZINC000098046822	554144230	/nfs/dbraw/zinc/14/42/30/554144230.db2.gz	XRFADWMYTPWEQF-NDEPHWFRSA-N	0	3	552.653	2.154	50	30		KEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@]12c1ccccc1N(C)C2=O	ZINC000098046902	554144792	/nfs/dbraw/zinc/14/47/92/554144792.db2.gz	WZKBOSXJKRABPI-NDEPHWFRSA-N	0	3	552.653	2.132	50	30		KEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@]12c1ccccc1N(C)C2=O	ZINC000098046903	554144855	/nfs/dbraw/zinc/14/48/55/554144855.db2.gz	WZKBOSXJKRABPI-MUUNZHRXSA-N	0	3	552.653	2.132	50	30		KEEAHN
CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000102518455	554948935	/nfs/dbraw/zinc/94/89/35/554948935.db2.gz	DVZDRFUMCKHWHX-HOGKFDNTSA-N	0	3	534.034	2.344	50	30		KEEAHN
CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000102518466	554948964	/nfs/dbraw/zinc/94/89/64/554948964.db2.gz	DVZDRFUMCKHWHX-MOBKVPTQSA-N	0	3	534.034	2.344	50	30		KEEAHN
COc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000102584256	554973077	/nfs/dbraw/zinc/97/30/77/554973077.db2.gz	CEMHWAWCLGRXKO-XMMPIXPASA-N	0	3	543.642	2.246	50	30		KEEAHN
COc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000102584259	554973017	/nfs/dbraw/zinc/97/30/17/554973017.db2.gz	CEMHWAWCLGRXKO-DEOSSOPVSA-N	0	3	543.642	2.246	50	30		KEEAHN
C/C1=C\[C@@H](C)[C@H](C)OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](C)C[C@]2(CO2)C1=O	ZINC000257356802	572322015	/nfs/dbraw/zinc/32/20/15/572322015.db2.gz	KKLIADNYADXYPT-JOLDRPNRSA-N	0	3	525.683	2.323	50	30		KEEAHN
C/C1=C\[C@@H](C)[C@H](C)OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@H](C)C[C@]2(CO2)C1=O	ZINC000257356803	572322019	/nfs/dbraw/zinc/32/20/19/572322019.db2.gz	KKLIADNYADXYPT-VGTSLUQKSA-N	0	3	525.683	2.323	50	30		KEEAHN
C/C1=C\[C@@H](C)[C@H](C)OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@]2(CO2)C1=O	ZINC000257356804	572322009	/nfs/dbraw/zinc/32/20/09/572322009.db2.gz	KKLIADNYADXYPT-VXTLRFKPSA-N	0	3	525.683	2.323	50	30		KEEAHN
C/C1=C\[C@@H](C)[C@H](C)OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@H](C)C[C@]2(CO2)C1=O	ZINC000257356805	572322004	/nfs/dbraw/zinc/32/20/04/572322004.db2.gz	KKLIADNYADXYPT-WCPUMVDCSA-N	0	3	525.683	2.323	50	30		KEEAHN
C=CCn1ncc(CN2CCCCN(C)C(=O)[C@H](C)NC(=O)COc3cc(ccc3OC)CCC(=O)NCCC2)c1C	ZINC000952857404	1066368013	/nfs/dbraw/zinc/36/80/13/1066368013.db2.gz	FYZCZRGTMVMETR-QHCPKHFHSA-N	0	3	582.746	2.463	50	30		KEEAHN
N#Cc1cccc(CN2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)c1	ZINC000952864726	1066379586	/nfs/dbraw/zinc/37/95/86/1066379586.db2.gz	LPJXLVYPQTZICC-SANMLTNESA-N	0	3	511.630	2.222	50	30		KEEAHN
CC1=C[C@@H](C)[C@H](C)OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@H](C)C[C@]2(CO2)C1=O	ZINC001500978129	1066430623	/nfs/dbraw/zinc/43/06/23/1066430623.db2.gz	KKLIADNYADXYPT-DHIFJFPSSA-N	0	3	525.683	2.323	50	30		KEEAHN
CC1=C[C@@H](C)[C@H](C)OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@H](C)C[C@]2(CO2)C1=O	ZINC001500978130	1066430608	/nfs/dbraw/zinc/43/06/08/1066430608.db2.gz	KKLIADNYADXYPT-MXIVYZSHSA-N	0	3	525.683	2.323	50	30		KEEAHN
CC1=C[C@@H](C)[C@H](C)OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](C)C[C@]2(CO2)C1=O	ZINC001500978131	1066430537	/nfs/dbraw/zinc/43/05/37/1066430537.db2.gz	KKLIADNYADXYPT-OLACIBSFSA-N	0	3	525.683	2.323	50	30		KEEAHN
CC1=C[C@@H](C)[C@H](C)OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@]2(CO2)C1=O	ZINC001500978132	1066430579	/nfs/dbraw/zinc/43/05/79/1066430579.db2.gz	KKLIADNYADXYPT-RUKZSOJZSA-N	0	3	525.683	2.323	50	30		KEEAHN