smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN(Cc1ccc2nc(N)[nH]c(=S)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000028100501	563056042	/nfs/dbraw/zinc/05/60/42/563056042.db2.gz	CJFNIXHGCDXVEF-LJQANCHMSA-N	-2	0	493.545	2.562	1	30		JFEFRL
COc1cc(C#N)ccc1COc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])ccc2c1	ZINC000040392786	563138051	/nfs/dbraw/zinc/13/80/51/563138051.db2.gz	MJQWKTMWEYRPAK-OAQYLSRUSA-N	-2	0	498.513	2.895	1	30		JFEFRL
CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2cn(CC)c3ccc(C(=O)[O-])cc23)C(=O)[O-])cc1	ZINC000040975218	563161860	/nfs/dbraw/zinc/16/18/60/563161860.db2.gz	PUPDDLPRSSGEEM-NRFANRHFSA-N	-2	0	484.530	2.736	1	30		JFEFRL
N#Cc1c(N)nc(-c2cc(F)ccc2[O-])cc1-c1cccc(NC(=O)[C@H](O)CCC(=O)[O-])c1	ZINC000013488184	562968197	/nfs/dbraw/zinc/96/81/97/562968197.db2.gz	FRLXJOMFDHPZRC-HXUWFJFHSA-N	-2	0	450.426	2.878	1	30		JFEFRL
CC(C)C[C@H](NC(=O)c1ccn2c(C(=O)[O-])cc(C#N)c2c1)C(=O)N[C@@H](CC(=O)[O-])c1ccccc1	ZINC000028564907	563069274	/nfs/dbraw/zinc/06/92/74/563069274.db2.gz	PNFWFELNDKGOCV-PMACEKPBSA-N	-2	0	490.516	2.986	1	30		JFEFRL
CC(C)C[C@H](NC(=O)c1ccn2c(C(=O)[O-])cc(C#N)c2c1)C(=O)N[C@H](CC(=O)[O-])c1ccccc1	ZINC000028564909	563069313	/nfs/dbraw/zinc/06/93/13/563069313.db2.gz	PNFWFELNDKGOCV-UXHICEINSA-N	-2	0	490.516	2.986	1	30		JFEFRL
N#Cc1c(N)nc(-c2cc(F)ccc2[O-])cc1-c1cccc(NC(=O)[C@@H](O)CCC(=O)[O-])c1	ZINC000013488183	562968206	/nfs/dbraw/zinc/96/82/06/562968206.db2.gz	FRLXJOMFDHPZRC-FQEVSTJZSA-N	-2	0	450.426	2.878	1	30		JFEFRL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\[O-])c4ccc(F)cc4)CC3)cc21	ZINC000053151209	563205057	/nfs/dbraw/zinc/20/50/57/563205057.db2.gz	IEBATAPGUMYWGK-NHFJDJAPSA-N	-2	0	470.476	2.998	1	30		JFEFRL
C=CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1)c1ccc2nc(C)[nH]c(=O)c2c1	ZINC000013822821	562997891	/nfs/dbraw/zinc/99/78/91/562997891.db2.gz	MMOPONOEYXTMEY-SFHVURJKSA-N	-2	0	484.534	2.533	1	30		JFEFRL
C#CCN(Cc1ccc2[n-]c(=S)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027649646	563048532	/nfs/dbraw/zinc/04/85/32/563048532.db2.gz	PEMLNRSTGPXDDH-IBGZPJMESA-N	-3	0	494.529	2.686	1	30		JFEFRL
C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1	ZINC000029345158	563101276	/nfs/dbraw/zinc/10/12/76/563101276.db2.gz	SUBVPGRHSNCYAQ-QGZVFWFLSA-N	-2	0	484.534	2.946	1	30		JFEFRL
C#CCN(Cc1ccc2c(c1)C(=O)C[C@H](C)N2)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013824144	562998073	/nfs/dbraw/zinc/99/80/73/562998073.db2.gz	ASNNGSVNOWENFH-AOMKIAJQSA-N	-2	0	477.517	2.761	1	30		JFEFRL
C#CCN(Cc1ccc2[nH]c(C)cc(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013824140	562998108	/nfs/dbraw/zinc/99/81/08/562998108.db2.gz	INBORXMYWZAOQY-QFIPXVFZSA-N	-2	0	475.501	2.524	1	30		JFEFRL
C#CCN(Cc1ccc2c(c1)C(=O)C[C@H](C)N2)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026652465	563032165	/nfs/dbraw/zinc/03/21/65/563032165.db2.gz	ASNNGSVNOWENFH-KSFYIVLOSA-N	-2	0	477.517	2.761	1	30		JFEFRL
CC(C)C[C@H](NC(=O)c1ccc2c(C#N)cc(C(=O)[O-])n2c1)C(=O)N[C@H](CC(=O)[O-])c1ccccc1	ZINC000028564913	563069288	/nfs/dbraw/zinc/06/92/88/563069288.db2.gz	BALRLUXRIVFQOY-UXHICEINSA-N	-2	0	490.516	2.986	1	30		JFEFRL
C#CCN(Cc1ccc2nc[nH]c(=S)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013820640	562997429	/nfs/dbraw/zinc/99/74/29/562997429.db2.gz	SVOPWQHENMPODP-FQEVSTJZSA-N	-2	0	478.530	2.606	1	30		JFEFRL
C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1	ZINC000026840749	563036795	/nfs/dbraw/zinc/03/67/95/563036795.db2.gz	FOKWCWLXPGZVGU-NRFANRHFSA-N	-2	0	496.495	2.611	1	30		JFEFRL
C#CCN(Cc1ccc2nc(Cl)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027652386	563048722	/nfs/dbraw/zinc/04/87/22/563048722.db2.gz	VKSTVORHLVUVDG-IBGZPJMESA-N	-2	0	496.907	2.676	1	30		JFEFRL
O=C([O-])CCC(=NC(C(=N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccccc1)c1ccccc1)C(=O)[O-]	ZINC000031900065	563108898	/nfs/dbraw/zinc/10/88/98/563108898.db2.gz	DFAPQIOKWBUOPT-RSCCWFELSA-N	-4	0	468.462	2.601	1	30		JFEFRL
C#CCN(Cc1ccc2nc(N)[nH]c(=S)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013820643	562997442	/nfs/dbraw/zinc/99/74/42/562997442.db2.gz	CJFNIXHGCDXVEF-IBGZPJMESA-N	-2	0	493.545	2.562	1	30		JFEFRL
C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1	ZINC000013821827	562997797	/nfs/dbraw/zinc/99/77/97/562997797.db2.gz	SUBVPGRHSNCYAQ-KRWDZBQOSA-N	-2	0	484.534	2.533	1	30		JFEFRL
COc1cccc([O-])c1-c1cc(-c2cccc(NC(=O)[C@H](O)CCC(=O)[O-])c2)c(C#N)c(N)n1	ZINC000013488192	562968151	/nfs/dbraw/zinc/96/81/51/562968151.db2.gz	UUWIQKFHGFUUNV-LJQANCHMSA-N	-2	0	462.462	2.748	1	30		JFEFRL
O=C([O-])[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC#Cc1ccccc1F)NC[P@](=O)([O-])O	ZINC000013779373	562991377	/nfs/dbraw/zinc/99/13/77/562991377.db2.gz	CZZZCPCMXBFLPX-GOTSBHOMSA-N	-2	0	498.447	2.626	1	30		JFEFRL
N#Cc1ccc(COc2ccc3ccc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3c2)cc1	ZINC000040862628	563150404	/nfs/dbraw/zinc/15/04/04/563150404.db2.gz	DRAFRFXITJJMML-OAQYLSRUSA-N	-2	0	468.487	2.887	1	30	in-vitro	JFEFRL
COc1cccc([O-])c1-c1cc(-c2cccc(NC(=O)[C@@H](O)CCC(=O)[O-])c2)c(C#N)c(N)n1	ZINC000013488191	562968155	/nfs/dbraw/zinc/96/81/55/562968155.db2.gz	UUWIQKFHGFUUNV-IBGZPJMESA-N	-2	0	462.462	2.748	1	30		JFEFRL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N/[O-])c4ccc(F)cc4)CC3)cc21	ZINC000026401321	563027563	/nfs/dbraw/zinc/02/75/63/563027563.db2.gz	IEBATAPGUMYWGK-OOAXWGSJSA-N	-2	0	470.476	2.998	1	30		JFEFRL
C[C@H]1COc2c(N3CCN(C/C(=N\[O-])c4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000028712702	563077154	/nfs/dbraw/zinc/07/71/54/563077154.db2.gz	ZESGSRWLRJNCFC-MMJNIYDCSA-N	-2	0	480.496	2.793	1	30		JFEFRL
C#CCN(Cc1ccc2nc(N)cc(C)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001546865	562921126	/nfs/dbraw/zinc/92/11/26/562921126.db2.gz	IAQMHGMXJODOMU-QFIPXVFZSA-N	-2	0	474.517	2.813	1	30		JFEFRL
O=C[C@@H](NS(=O)(=O)c1ccccc1Oc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)C(=O)[O-]	ZINC000026666712	563033053	/nfs/dbraw/zinc/03/30/53/563033053.db2.gz	HGGNWODTOVPCAU-GOSISDBHSA-N	-2	0	455.444	2.775	1	30		JFEFRL
C#CCN(Cc1ccc2nc(Cl)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027652382	563048711	/nfs/dbraw/zinc/04/87/11/563048711.db2.gz	VKSTVORHLVUVDG-LJQANCHMSA-N	-2	0	496.907	2.676	1	30		JFEFRL
CC(C)C[C@H](NC(=O)c1ccc2c(C#N)cc(C(=O)[O-])n2c1)C(=O)N[C@@H](CC(=O)[O-])c1ccccc1	ZINC000028564911	563069286	/nfs/dbraw/zinc/06/92/86/563069286.db2.gz	BALRLUXRIVFQOY-PMACEKPBSA-N	-2	0	490.516	2.986	1	30		JFEFRL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\[O-])c4ccc(OC)cc4)CC3)cc21	ZINC000026469524	563027911	/nfs/dbraw/zinc/02/79/11/563027911.db2.gz	ORKBMHBLHKQPKT-SZXQPVLSSA-N	-2	0	482.512	2.868	1	30		JFEFRL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N/[O-])c4ccccc4)CC3)cc21	ZINC000026478445	563028242	/nfs/dbraw/zinc/02/82/42/563028242.db2.gz	QJHVIZSPACDNEN-QOMWVZHYSA-N	-2	0	452.486	2.859	1	30		JFEFRL
C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1F	ZINC000026830346	563036121	/nfs/dbraw/zinc/03/61/21/563036121.db2.gz	LLSQHSIOGZSVFW-FQEVSTJZSA-N	-2	0	496.495	2.611	1	30		JFEFRL
C#CCN(Cc1ccc2[n-]c(=S)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027649641	563048545	/nfs/dbraw/zinc/04/85/45/563048545.db2.gz	PEMLNRSTGPXDDH-LJQANCHMSA-N	-3	0	494.529	2.686	1	30		JFEFRL
O=C([O-])CCCC#Cc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)[O-])cc1	ZINC000027847855	563051766	/nfs/dbraw/zinc/05/17/66/563051766.db2.gz	RBSGWXBUZBWJCV-GOTSBHOMSA-N	-2	0	476.529	2.596	1	30		JFEFRL
C#CCN(Cc1ccc2nc[nH]c(=S)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000028105825	563056236	/nfs/dbraw/zinc/05/62/36/563056236.db2.gz	SVOPWQHENMPODP-HXUWFJFHSA-N	-2	0	478.530	2.606	1	30		JFEFRL
CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(CC)c3ccc(C(=O)[O-])cc23)C(=O)[O-])cc1	ZINC000040975220	563161858	/nfs/dbraw/zinc/16/18/58/563161858.db2.gz	PUPDDLPRSSGEEM-OAQYLSRUSA-N	-2	0	484.530	2.736	1	30		JFEFRL
N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])ccc3c2)cc1	ZINC000016052548	563012958	/nfs/dbraw/zinc/01/29/58/563012958.db2.gz	PUHRQSFXADUGJW-OAQYLSRUSA-N	-2	0	468.487	2.887	1	30	in-vivo	JFEFRL
C[C@H]1COc2c(N3CCN(C/C(=N\[O-])c4ccc(F)cc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000028712705	563077139	/nfs/dbraw/zinc/07/71/39/563077139.db2.gz	IWJGZVYRBLBLEA-SNJRSOBTSA-N	-2	0	498.486	2.932	1	30		JFEFRL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\[O-])c4ccccc4)CC3)cc21	ZINC000053151212	563205096	/nfs/dbraw/zinc/20/50/96/563205096.db2.gz	QJHVIZSPACDNEN-LHLOQNFPSA-N	-2	0	452.486	2.859	1	30		JFEFRL
O=C([O-])CCC(=NC(C(=N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccccc1)c1ccccc1)C(=O)[O-]	ZINC000031900069	563108923	/nfs/dbraw/zinc/10/89/23/563108923.db2.gz	DFAPQIOKWBUOPT-DHFBBFAXSA-N	-4	0	468.462	2.601	1	30		JFEFRL
O=C([O-])CCC(=NC(C(=N[C@H](CCC(=O)[O-])C(=O)[O-])c1ccccc1)c1ccccc1)C(=O)[O-]	ZINC000031900072	563108987	/nfs/dbraw/zinc/10/89/87/563108987.db2.gz	DFAPQIOKWBUOPT-UQNIZCLZSA-N	-4	0	468.462	2.601	1	30		JFEFRL