smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O	ZINC000226859877	206123456	/nfs/dbraw/zinc/12/34/56/206123456.db2.gz	QRZHGDTUQUVVEA-AWEZNQCLSA-N	-2	3	374.374	0.544	40	0		FCABHL
Cc1ncc(COP(=O)([O-])[O-])c([C@H]2N[C@H](C(=O)[O-])CS2)c1[O-]	ZINC000013213453	487561533	/nfs/dbraw/zinc/56/15/33/487561533.db2.gz	CXFXHBNEDOKOBZ-XVKPBYJWSA-N	-4	3	350.289	0.493	40	0		FCABHL
Cc1ccc(CN(Cc2ncc(C(=O)[O-])c(=O)[n-]2)S(C)(=O)=O)cc1	ZINC000049468509	205173300	/nfs/dbraw/zinc/17/33/00/205173300.db2.gz	WLFZGPLMQYXXNP-UHFFFAOYSA-N	-2	3	351.384	0.738	40	0		FCABHL
CN(Cc1nc(C(=O)[O-])cc(=O)[n-]1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000049470209	205173698	/nfs/dbraw/zinc/17/36/98/205173698.db2.gz	ULOXELDBKRKOHY-UHFFFAOYSA-N	-2	3	357.775	0.942	40	0		FCABHL
Cc1nc(S(=O)(=O)[N-][C@H](CC(=O)c2cccs2)C(=O)[O-])cn1C	ZINC000274921825	488743958	/nfs/dbraw/zinc/74/39/58/488743958.db2.gz	BKBKWUYEHHRCTR-SECBINFHSA-N	-2	3	357.413	0.795	40	0		FCABHL
CN(Cc1ncc(C(=O)[O-])c(=O)[n-]1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000049468527	205172706	/nfs/dbraw/zinc/17/27/06/205172706.db2.gz	YURNNTFXHJJVNY-UHFFFAOYSA-N	-2	3	357.775	0.942	40	0		FCABHL
Cc1ccc(C(=O)[O-])cc1N1C(=O)C[C@@H](SC[C@H](N)C(=O)[O-])C1=O	ZINC000101273489	205954909	/nfs/dbraw/zinc/95/49/09/205954909.db2.gz	NXIDAJAGJUBSJQ-GXSJLCMTSA-N	-2	3	352.368	0.470	40	0		FCABHL
C[C@@H](C[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F)CN1CCOCC1	ZINC000273691061	488667049	/nfs/dbraw/zinc/66/70/49/488667049.db2.gz	MDDKQZSTYKDPMZ-NSHDSACASA-N	-2	3	360.407	0.771	40	0		FCABHL
COC(=O)[C@H]1CS[C@@H](c2c(COP(=O)([O-])[O-])cnc(C)c2[O-])N1	ZINC000001608321	204014094	/nfs/dbraw/zinc/01/40/94/204014094.db2.gz	OTJUDGXSYPMNAZ-KCJUWKMLSA-N	-3	3	364.316	0.582	40	0		FCABHL
CN(Cc1ncc(CC(=O)[O-])c(=O)[n-]1)S(=O)(=O)c1ccc(F)cc1	ZINC000049468662	205173631	/nfs/dbraw/zinc/17/36/31/205173631.db2.gz	GIUQKEUCKQYFJP-UHFFFAOYSA-N	-2	3	355.347	0.357	40	0		FCABHL
Cc1ccc2nc(NC(=O)C([O-])=C3C(=O)[N-]C(=S)NC3=O)sc2c1	ZINC000102936785	222314989	/nfs/dbraw/zinc/31/49/89/222314989.db2.gz	IFYDAMWOEKJLSE-UHFFFAOYSA-N	-2	3	362.392	0.259	40	0		FCABHL
Cc1ccc2nc(NC(=O)C(=O)c3c([O-])[nH]c(=S)[n-]c3=O)sc2c1	ZINC000102936785	222314992	/nfs/dbraw/zinc/31/49/92/222314992.db2.gz	IFYDAMWOEKJLSE-UHFFFAOYSA-N	-2	3	362.392	0.259	40	0		FCABHL
CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)cc1	ZINC000223283800	488448412	/nfs/dbraw/zinc/44/84/12/488448412.db2.gz	DPKKXFCEYACAHZ-UHFFFAOYSA-N	-2	3	367.383	0.821	40	0		FCABHL
CCOC(=O)c1sc([N-]S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)nc1C	ZINC000223285442	488448440	/nfs/dbraw/zinc/44/84/40/488448440.db2.gz	IURCQJPMYHFGRC-UHFFFAOYSA-N	-2	3	374.400	0.114	40	0		FCABHL
Cc1nc(Cc2ccc(N(C)S(C)(=O)=O)cc2)[n-]c(=O)c1CC(=O)[O-]	ZINC000226106133	488451586	/nfs/dbraw/zinc/45/15/86/488451586.db2.gz	OHMVLGDUFHJRBH-UHFFFAOYSA-N	-2	3	365.411	0.692	40	0		FCABHL
Cc1cc(=O)[n-]c(Cc2ccc(N(CC(=O)[O-])S(C)(=O)=O)cc2)n1	ZINC000226106560	488451633	/nfs/dbraw/zinc/45/16/33/488451633.db2.gz	NGGWYBDFOJCGET-UHFFFAOYSA-N	-2	3	351.384	0.520	40	0		FCABHL
CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1ncc(CC(=O)[O-])c(=O)[n-]1	ZINC000049468640	205172566	/nfs/dbraw/zinc/17/25/66/205172566.db2.gz	KHTYCSWHSPJUDD-UHFFFAOYSA-N	-2	3	369.374	0.498	40	0		FCABHL
CN(C)S(=O)(=O)c1ccc(CCc2ncc(C(=O)[O-])c(=O)[n-]2)cc1	ZINC000049468547	205172684	/nfs/dbraw/zinc/17/26/84/205172684.db2.gz	NNXSTXGDDVYBIR-UHFFFAOYSA-N	-2	3	351.384	0.504	40	0		FCABHL
Cc1ccc(S(=O)(=O)N(C)Cc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)cc1	ZINC000049468728	205173420	/nfs/dbraw/zinc/17/34/20/205173420.db2.gz	DMQZAZGLDFCYSE-UHFFFAOYSA-N	-2	3	365.411	0.835	40	0		FCABHL
CN(C)S(=O)(=O)c1ccc(CCc2nc(C(=O)[O-])cc(=O)[n-]2)cc1	ZINC000049470251	205173436	/nfs/dbraw/zinc/17/34/36/205173436.db2.gz	RWIAKGCYYQYCTC-UHFFFAOYSA-N	-2	3	351.384	0.504	40	0		FCABHL
Cc1nc(Cc2ccc(NS(C)(=O)=O)cc2)[n-]c(=O)c1CC(=O)[O-]	ZINC000226106032	488451638	/nfs/dbraw/zinc/45/16/38/488451638.db2.gz	DISZNCIHUAYBQE-UHFFFAOYSA-N	-2	3	351.384	0.668	40	0		FCABHL
COc1cc([N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)c(C(C)=O)cc1OC	ZINC000223284097	488448613	/nfs/dbraw/zinc/44/86/13/488448613.db2.gz	LCZBERVOWSCOIU-UHFFFAOYSA-N	-2	3	369.355	0.084	40	0		FCABHL
COC(=O)c1nc(=S)[n-]c(C(=O)OC)c1C(=O)c1ccc(O)cc1[O-]	ZINC000001587990	487470118	/nfs/dbraw/zinc/47/01/18/487470118.db2.gz	DGUKXOCPAOCKAW-UHFFFAOYSA-N	-2	3	364.335	0.981	40	0		FCABHL
COC(=O)c1nc(=S)[n-]c(C(=O)OC)c1C(=O)c1ccc([O-])cc1[O-]	ZINC000001587990	487470119	/nfs/dbraw/zinc/47/01/19/487470119.db2.gz	DGUKXOCPAOCKAW-UHFFFAOYSA-N	-3	3	364.335	0.981	40	0		FCABHL
Cc1ccc(CN(Cc2ncc(CC(=O)[O-])c(=O)[n-]2)S(C)(=O)=O)cc1	ZINC000049468636	488096821	/nfs/dbraw/zinc/09/68/21/488096821.db2.gz	GQERBCLYAHCAKA-UHFFFAOYSA-N	-2	3	365.411	0.667	40	0		FCABHL
Cc1nc(CN(Cc2ccccc2)S(C)(=O)=O)[n-]c(=O)c1CC(=O)[O-]	ZINC000049468709	488096880	/nfs/dbraw/zinc/09/68/80/488096880.db2.gz	HZZUUAJZXFMKCH-UHFFFAOYSA-N	-2	3	365.411	0.667	40	0		FCABHL
Cc1ccc(C(=O)[O-])cc1N1C(=O)C[C@@H](SC[C@@H](N)C(=O)[O-])C1=O	ZINC000101273490	209222772	/nfs/dbraw/zinc/22/27/72/209222772.db2.gz	NXIDAJAGJUBSJQ-MWLCHTKSSA-N	-2	3	352.368	0.470	40	0		FCABHL
Cc1ncc(COP(=O)([O-])[O-])c([C@H]2N[C@@H](C(=O)[O-])CS2)c1[O-]	ZINC000013213457	487561656	/nfs/dbraw/zinc/56/16/56/487561656.db2.gz	CXFXHBNEDOKOBZ-XCBNKYQSSA-N	-4	3	350.289	0.493	40	0		FCABHL
CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O)C(=O)[O-]	ZINC000226859916	209368645	/nfs/dbraw/zinc/36/86/45/209368645.db2.gz	NAYMKTUPYBSMSZ-JTQLQIEISA-N	-2	3	358.397	0.055	40	0		FCABHL
Cn1ncc(C[N-]S(=O)(=O)c2cc(C(=O)[O-])cc3c2CCCC3)n1	ZINC000685938845	546844170	/nfs/dbraw/zinc/84/41/70/546844170.db2.gz	AFJPRVAYDSSOSI-UHFFFAOYSA-N	-2	3	350.400	0.871	40	0		FCABHL
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)cc1O	ZINC000226859998	209369388	/nfs/dbraw/zinc/36/93/88/209369388.db2.gz	NKORXYWKVJZASZ-UHFFFAOYSA-N	-3	3	362.319	0.775	40	0		FCABHL
Cc1ccccc1-c1cc([N-]S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)n[nH]1	ZINC000223285677	488448520	/nfs/dbraw/zinc/44/85/20/488448520.db2.gz	UCBVLFQLOITQLY-UHFFFAOYSA-N	-2	3	361.383	0.871	40	0		FCABHL
CCOP(=O)(OCC)C(=Cn1c([O-])cc(=O)[n-]c1=S)C(=O)OC	ZINC000005853333	207119743	/nfs/dbraw/zinc/11/97/43/207119743.db2.gz	QBRDMNLBBRNUEY-FPLPWBNLSA-N	-2	3	364.316	0.900	40	0		FCABHL
Cc1ccc(S(=O)(=O)NCCNc2ncc(C(=O)[O-])c(=O)[n-]2)cc1	ZINC000225007138	488449427	/nfs/dbraw/zinc/44/94/27/488449427.db2.gz	AAXJREWIBURZKK-UHFFFAOYSA-N	-2	3	352.372	0.167	40	0		FCABHL
Cc1nc(CN(C)S(=O)(=O)c2ccccc2)[n-]c(=O)c1CC(=O)[O-]	ZINC000049468724	488096998	/nfs/dbraw/zinc/09/69/98/488096998.db2.gz	CPCFFYQWQDTZTH-UHFFFAOYSA-N	-2	3	351.384	0.526	40	0		FCABHL
Cc1nc(CN(C)S(=O)(=O)c2ccc(F)cc2)[n-]c(=O)c1CC(=O)[O-]	ZINC000049468740	488096980	/nfs/dbraw/zinc/09/69/80/488096980.db2.gz	JWUPQXGITBVCJD-UHFFFAOYSA-N	-2	3	369.374	0.665	40	0		FCABHL
Cc1ccc(CN(Cc2nc(C(=O)[O-])cc(=O)[n-]2)S(C)(=O)=O)cc1	ZINC000049470171	488097584	/nfs/dbraw/zinc/09/75/84/488097584.db2.gz	ZYGKDUFXALBPCX-UHFFFAOYSA-N	-2	3	351.384	0.738	40	0		FCABHL
CC(=O)c1cc(C)c([O-])c(C[C@@](C)(NC(=O)C=CC(=O)[O-])C(=O)[O-])c1O	ZINC001772591619	1178872558	/nfs/dbraw/zinc/87/25/58/1178872558.db2.gz	IMVQDBHLAYMWLK-LAQIPUCWSA-N	-3	3	365.338	0.752	40	0		FCABHL
CS(=O)(=O)N(Cc1ccccc1)Cc1ncc(CC(=O)[O-])c(=O)[n-]1	ZINC000049468632	488097803	/nfs/dbraw/zinc/09/78/03/488097803.db2.gz	FXNDKVNSCYORCM-UHFFFAOYSA-N	-2	3	351.384	0.359	40	0		FCABHL
C[C@H](C[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F)CN1CCOCC1	ZINC000273691059	488667228	/nfs/dbraw/zinc/66/72/28/488667228.db2.gz	MDDKQZSTYKDPMZ-LLVKDONJSA-N	-2	3	360.407	0.771	40	0		FCABHL
Cc1nc(S(=O)(=O)[N-][C@@H](CC(=O)c2cccs2)C(=O)[O-])cn1C	ZINC000274921827	488743909	/nfs/dbraw/zinc/74/39/09/488743909.db2.gz	BKBKWUYEHHRCTR-VIFPVBQESA-N	-2	3	357.413	0.795	40	0		FCABHL
O=C([O-])[C@H](Cn1cc(Cl)c(=O)[n-]c1=O)NC(=O)c1cccc(F)c1	ZINC000067896070	488357618	/nfs/dbraw/zinc/35/76/18/488357618.db2.gz	BAVARYFTFNGGLZ-JTQLQIEISA-N	-2	3	355.709	0.212	40	0	biogenic,in-vitro	FCABHL
CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O)C(=O)[O-]	ZINC000226859909	488451804	/nfs/dbraw/zinc/45/18/04/488451804.db2.gz	NAYMKTUPYBSMSZ-SNVBAGLBSA-N	-2	3	358.397	0.055	40	0		FCABHL
Cc1ncc(COP(=O)([O-])[O-])c([C@@H]2N[C@@H](C(=O)[O-])CS2)c1[O-]	ZINC000013213455	211028968	/nfs/dbraw/zinc/02/89/68/211028968.db2.gz	CXFXHBNEDOKOBZ-GMSGAONNSA-N	-4	3	350.289	0.493	40	0		FCABHL
CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1nc(C(=O)[O-])cc(=O)[n-]1	ZINC000049470178	488097868	/nfs/dbraw/zinc/09/78/68/488097868.db2.gz	LOKOZXUSUWUBRD-UHFFFAOYSA-N	-2	3	355.347	0.569	40	0		FCABHL
O=C([N-]c1nc(=S)[nH][nH]1)C(=O)C1=S([O-])c2ccccc2NC1=O	ZINC000017214754	211182797	/nfs/dbraw/zinc/18/27/97/211182797.db2.gz	HKGYJZNTRDWZLP-JRSYYBBYSA-N	-2	3	351.369	0.103	40	0		FCABHL
Cc1ccc(C(=O)[O-])cc1N1C(=O)C[C@H](SC[C@H](N)C(=O)[O-])C1=O	ZINC000016899543	211170463	/nfs/dbraw/zinc/17/04/63/211170463.db2.gz	NXIDAJAGJUBSJQ-ONGXEEELSA-N	-2	3	352.368	0.470	40	0		FCABHL
Cc1ccc(C(=O)[O-])cc1N1C(=O)C[C@H](SC[C@@H](N)C(=O)[O-])C1=O	ZINC000016899541	211170218	/nfs/dbraw/zinc/17/02/18/211170218.db2.gz	NXIDAJAGJUBSJQ-KOLCDFICSA-N	-2	3	352.368	0.470	40	0		FCABHL
CN(C)S(=O)(=O)c1ccc(CCc2ncc(CC(=O)[O-])c(=O)[n-]2)cc1	ZINC000049468675	488096910	/nfs/dbraw/zinc/09/69/10/488096910.db2.gz	UOCSPNRMXWKNAR-UHFFFAOYSA-N	-2	3	365.411	0.433	40	0		FCABHL
CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1ncc(C(=O)[O-])c(=O)[n-]1	ZINC000049468513	488097561	/nfs/dbraw/zinc/09/75/61/488097561.db2.gz	FMYDWBDXPKGYAX-UHFFFAOYSA-N	-2	3	355.347	0.569	40	0		FCABHL
O=C([N-]c1nc(=S)[nH][nH]1)C(=O)C1=S([O-])c2ccccc2NC1=O	ZINC000017214760	211183607	/nfs/dbraw/zinc/18/36/07/211183607.db2.gz	HKGYJZNTRDWZLP-OTHYDSGKSA-N	-2	3	351.369	0.103	40	0		FCABHL
O=C([O-])COCC(=O)N1CC[C@H](C(=O)Nc2cc(Cl)ccc2[O-])C1	ZINC000225441070	488450115	/nfs/dbraw/zinc/45/01/15/488450115.db2.gz	WUDOUVDVGGAZOQ-VIFPVBQESA-N	-2	3	356.762	0.934	40	0	biogenic,in-vitro	FCABHL
CCN(c1ccc(Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1)S(C)(=O)=O	ZINC000226106237	488451328	/nfs/dbraw/zinc/45/13/28/488451328.db2.gz	BLTQRRKIBGCKJV-UHFFFAOYSA-N	-2	3	351.384	0.845	40	0		FCABHL
O=C([N-]c1nc(=S)[nH][nH]1)C(=O)C1=S([O-])c2ccccc2NC1=O	ZINC000017214757	211182884	/nfs/dbraw/zinc/18/28/84/211182884.db2.gz	HKGYJZNTRDWZLP-FHOATMSYSA-N	-2	3	351.369	0.103	40	0		FCABHL
COC(=O)[C@H]1CS[C@H](c2c(COP(=O)([O-])[O-])cnc(C)c2[O-])N1	ZINC000001608322	210362049	/nfs/dbraw/zinc/36/20/49/210362049.db2.gz	OTJUDGXSYPMNAZ-LDYMZIIASA-N	-3	3	364.316	0.582	40	0		FCABHL
COC(=O)[C@@H]1CS[C@@H](c2c(COP(=O)([O-])[O-])cnc(C)c2[O-])N1	ZINC000001608323	487470125	/nfs/dbraw/zinc/47/01/25/487470125.db2.gz	OTJUDGXSYPMNAZ-KWQFWETISA-N	-3	3	364.316	0.582	40	0		FCABHL
CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1c(C)[nH]c(=O)[n-]c1=O	ZINC000223284777	488448558	/nfs/dbraw/zinc/44/85/58/488448558.db2.gz	JEOPBTBJJHAORV-UHFFFAOYSA-N	-2	3	353.356	0.349	40	0		FCABHL
Cc1ncc(COP(=O)([O-])[O-])c([C@@H]2N[C@H](C(=O)[O-])CS2)c1[O-]	ZINC000013213450	220060958	/nfs/dbraw/zinc/06/09/58/220060958.db2.gz	CXFXHBNEDOKOBZ-OIBJUYFYSA-N	-4	3	350.289	0.493	40	0		FCABHL
COC(=O)[C@@H]1CS[C@H](c2c(COP(=O)([O-])[O-])cnc(C)c2[O-])N1	ZINC000001608324	487470096	/nfs/dbraw/zinc/47/00/96/487470096.db2.gz	OTJUDGXSYPMNAZ-GZMMTYOYSA-N	-3	3	364.316	0.582	40	0		FCABHL
O=C([N-]c1nc(=S)[nH][nH]1)C(=O)C1=S([O-])c2ccccc2NC1=O	ZINC000016958038	220199163	/nfs/dbraw/zinc/19/91/63/220199163.db2.gz	HKGYJZNTRDWZLP-MEFFNOMFSA-N	-2	3	351.369	0.103	40	0		FCABHL
Cc1ccc(S(=O)(=O)N(C)Cc2ncc(CC(=O)[O-])c(=O)[n-]2)cc1	ZINC000049468652	221023489	/nfs/dbraw/zinc/02/34/89/221023489.db2.gz	BQJSWBWJFBJSCU-UHFFFAOYSA-N	-2	3	351.384	0.526	40	0		FCABHL
CN(Cc1ncc(CC(=O)[O-])c(=O)[n-]1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000049468655	221023149	/nfs/dbraw/zinc/02/31/49/221023149.db2.gz	GHKACEBOEGLPPW-UHFFFAOYSA-N	-2	3	371.802	0.871	40	0		FCABHL
CC(=O)c1cc(C)c([O-])c(C[C@](C)(NC(=O)C=CC(=O)[O-])C(=O)[O-])c1O	ZINC001772591618	1178872204	/nfs/dbraw/zinc/87/22/04/1178872204.db2.gz	IMVQDBHLAYMWLK-BDUNBXCCSA-N	-3	3	365.338	0.752	40	0		FCABHL
CCS(=O)(=O)N(C)c1ccc(Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1	ZINC000226106452	488451407	/nfs/dbraw/zinc/45/14/07/488451407.db2.gz	ZJHJDMRMMOGWCH-UHFFFAOYSA-N	-2	3	351.384	0.845	40	0		FCABHL