smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CCc1ccccn1)C(=O)c1cc([N-]S(C)(=O)=O)cc2ncn(CCc3ccccc3)c21	ZINC000012243007	555946158	/nfs/dbraw/zinc/94/61/58/555946158.db2.gz	STZSQXXPZDTPRS-UHFFFAOYSA-N	-1	3	477.590	3.360	10	0		JGAEHM
C[C@@H](Cc1ccccn1)NC(=O)c1cc([N-]S(C)(=O)=O)cc2ncn(CCc3ccccc3)c21	ZINC000012243253	555946664	/nfs/dbraw/zinc/94/66/64/555946664.db2.gz	CTCCEBAPSMFWAT-SFHVURJKSA-N	-1	3	477.590	3.407	10	0		JGAEHM
CCCCc1nc(C)c(CC(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000001890619	562923953	/nfs/dbraw/zinc/92/39/53/562923953.db2.gz	YJCTXBGUUHQWBW-UHFFFAOYSA-N	-1	3	485.592	3.420	10	0		JGAEHM
CCCCc1nc(C)c(CC(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000001890619	562923954	/nfs/dbraw/zinc/92/39/54/562923954.db2.gz	YJCTXBGUUHQWBW-UHFFFAOYSA-N	-1	3	485.592	3.420	10	0		JGAEHM
O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccc(F)cc3)CC2)[n-]c1=O	ZINC000036314126	569761780	/nfs/dbraw/zinc/76/17/80/569761780.db2.gz	LMIPENISRZADHA-UHFFFAOYSA-N	-1	3	489.473	3.180	10	0		JGAEHM
COC(=O)c1c2c(sc1NC(=O)CCSc1nnc(-c3ccccc3[O-])n1N)CCCC2	ZINC000020220623	555717094	/nfs/dbraw/zinc/71/70/94/555717094.db2.gz	OLVBBDRGRULQFA-UHFFFAOYSA-N	-1	3	473.580	3.212	10	0		JGAEHM
COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])N(C(=O)c1ccc(C)cc1)N[C@@H]2c1ccccc1F	ZINC000013496431	555411723	/nfs/dbraw/zinc/41/17/23/555411723.db2.gz	RCDOLZWERHGXIU-ZLNRFVROSA-N	-1	3	459.477	3.403	10	0		JGAEHM
CC1(C)C[C@@H](NC(=O)c2cc([N-]S(C)(=O)=O)cc3ncn(CCc4ccccc4)c32)CCO1	ZINC000012151616	555924486	/nfs/dbraw/zinc/92/44/86/555924486.db2.gz	PVKKDGLXIMOPHR-SFHVURJKSA-N	-1	3	470.595	3.338	10	0		JGAEHM
COc1cccc(NC(=O)[C@H]([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)c1	ZINC000009610530	194814149	/nfs/dbraw/zinc/81/41/49/194814149.db2.gz	CMXRWGZWODMDFY-HSZRJFAPSA-N	-1	3	465.531	3.238	10	0		JGAEHM
COc1cccc(NC(=O)[C@@H]([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)c1	ZINC000009610531	555441038	/nfs/dbraw/zinc/44/10/38/555441038.db2.gz	CMXRWGZWODMDFY-QHCPKHFHSA-N	-1	3	465.531	3.238	10	0		JGAEHM
CCOc1cccc2c1OC[C@H]([N-]S(=O)(=O)c1cc(Br)cc3c1N(C(C)=O)CC3)C2	ZINC000015729898	555971045	/nfs/dbraw/zinc/97/10/45/555971045.db2.gz	ODTCCXFCLZMFAZ-QGZVFWFLSA-N	-1	3	495.395	3.039	10	0		JGAEHM
CCN(Cc1ccccc1)C(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cnc1N1CCNCC1	ZINC000065025103	569650301	/nfs/dbraw/zinc/65/03/01/569650301.db2.gz	VXODOFHTPMOIDT-UHFFFAOYSA-N	-1	3	497.596	3.093	10	0		JGAEHM
COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])N(C(=O)c1ccc(C)cc1)N[C@H]2c1ccccc1F	ZINC000100807357	569770404	/nfs/dbraw/zinc/77/04/04/569770404.db2.gz	RCDOLZWERHGXIU-XPWALMASSA-N	-1	3	459.477	3.403	10	0		JGAEHM
CC1(C)C[C@H](NC(=O)c2cc([N-]S(C)(=O)=O)cc3ncn(CCc4ccccc4)c32)CCO1	ZINC000012151617	555924576	/nfs/dbraw/zinc/92/45/76/555924576.db2.gz	PVKKDGLXIMOPHR-GOSISDBHSA-N	-1	3	470.595	3.338	10	0		JGAEHM
CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1[O-]	ZINC000077287219	569705398	/nfs/dbraw/zinc/70/53/98/569705398.db2.gz	WUYNAGSDZADZCE-TZIWHRDSSA-N	-1	3	451.926	3.055	10	0	in-vitro	JGAEHM
CCCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3ccncc3)ccc2N2CCNCC2)cc1	ZINC000033033860	521412547	/nfs/dbraw/zinc/41/25/47/521412547.db2.gz	YRHNBHQSYFZCES-UHFFFAOYSA-N	-1	3	493.633	3.175	10	0		JGAEHM
C[C@H](Cc1ccccn1)NC(=O)c1cc([N-]S(C)(=O)=O)cc2ncn(CCc3ccccc3)c21	ZINC000012243254	555946707	/nfs/dbraw/zinc/94/67/07/555946707.db2.gz	CTCCEBAPSMFWAT-GOSISDBHSA-N	-1	3	477.590	3.407	10	0		JGAEHM
O=C(Nc1ccccn1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000002469180	554224931	/nfs/dbraw/zinc/22/49/31/554224931.db2.gz	JEOCRZJJHPFJFX-CQSZACIVSA-N	-1	3	466.382	3.434	10	0		JGAEHM
CCOc1cccc2c1OC[C@@H]([N-]S(=O)(=O)c1cc(Br)cc3c1N(C(C)=O)CC3)C2	ZINC000015729899	555971000	/nfs/dbraw/zinc/97/10/00/555971000.db2.gz	ODTCCXFCLZMFAZ-KRWDZBQOSA-N	-1	3	495.395	3.039	10	0		JGAEHM
CCOc1ccc(S(=O)(=O)[N-]c2cc3sc(=O)oc3c(Sc3nc[nH]n3)c2)cc1	ZINC000018191556	563014526	/nfs/dbraw/zinc/01/45/26/563014526.db2.gz	KIICIEDZFADFBK-UHFFFAOYSA-N	-1	3	450.523	3.323	10	0		JGAEHM
Cc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3cccnc3)c2)c1	ZINC000009672732	562956789	/nfs/dbraw/zinc/95/67/89/562956789.db2.gz	PNOZSZZJGRJUBY-UHFFFAOYSA-N	-1	3	459.955	3.331	10	0		JGAEHM
COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])N(C(=O)c1ccc(C)cc1)N[C@H]2c1ccccc1F	ZINC000100807361	569770492	/nfs/dbraw/zinc/77/04/92/569770492.db2.gz	RCDOLZWERHGXIU-VJBWXMMDSA-N	-1	3	459.477	3.403	10	0		JGAEHM
O=C(Nc1ccccn1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000002469178	554224619	/nfs/dbraw/zinc/22/46/19/554224619.db2.gz	JEOCRZJJHPFJFX-AWEZNQCLSA-N	-1	3	466.382	3.434	10	0		JGAEHM
COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])N(C(=O)c1ccc(C)cc1)N[C@@H]2c1ccccc1F	ZINC000245297236	570062713	/nfs/dbraw/zinc/06/27/13/570062713.db2.gz	RCDOLZWERHGXIU-DNVJHFABSA-N	-1	3	459.477	3.403	10	0		JGAEHM