smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)/C(=N\[O-])C(=O)O	39068574	166229986	/nfs/dbraw/zinc/22/99/86/166229986.db2.gz	LBVIWYRIQOZIRO-HWKANZROSA-N	-1	2	131.087	-0.510	10	30		ABEELM
N#Cc1cc(C(N)=O)c(O)[n-]c1=O	75568959	169115207	/nfs/dbraw/zinc/11/52/07/169115207.db2.gz	FGCBNDQUWSOCDS-UHFFFAOYSA-N	-1	2	179.135	-0.537	10	30		ABEELM
O=CC[C@H](O)CO[P@@](=O)([O-])O	13514531	169397337	/nfs/dbraw/zinc/39/73/37/169397337.db2.gz	LQIRHIGPILJQHV-BYPYZUCNSA-N	-1	2	184.084	-0.954	10	30		ABEELM
O=CC[C@H](O)CO[P@](=O)([O-])O	13514531	169397338	/nfs/dbraw/zinc/39/73/38/169397338.db2.gz	LQIRHIGPILJQHV-BYPYZUCNSA-N	-1	2	184.084	-0.954	10	30		ABEELM
O=C[C@@H](O)CCO[P@@](=O)([O-])O	102896473	169399429	/nfs/dbraw/zinc/39/94/29/169399429.db2.gz	NSOHCCALKVQSQB-BYPYZUCNSA-N	-1	2	184.084	-0.954	10	30		ABEELM
O=C[C@@H](O)CCO[P@](=O)([O-])O	102896473	169399431	/nfs/dbraw/zinc/39/94/31/169399431.db2.gz	NSOHCCALKVQSQB-BYPYZUCNSA-N	-1	2	184.084	-0.954	10	30		ABEELM
N#CC(C#N)C(=O)[O-]	34372662	171055221	/nfs/dbraw/zinc/05/52/21/171055221.db2.gz	RKYKRJNNQBNDSV-UHFFFAOYSA-N	-1	2	110.072	-0.266	10	30		ABEELM
N#CCCN1N=C(C(=O)[O-])CC1=O	42411248	171085395	/nfs/dbraw/zinc/08/53/95/171085395.db2.gz	QDJBWVWJFNRQEJ-UHFFFAOYSA-N	-1	2	181.151	-0.427	10	30		ABEELM
N#Cc1c(N)cc(O)[n-]c1=O	75539029	171112529	/nfs/dbraw/zinc/11/25/29/171112529.db2.gz	KGGXWQZIRWGIOJ-UHFFFAOYSA-N	-1	2	151.125	-0.466	10	30		ABEELM
N#Cc1c(N)nc(=O)[nH]c1CC(=O)[O-]	75581544	171114712	/nfs/dbraw/zinc/11/47/12/171114712.db2.gz	WOLVDBMTEHLYQC-UHFFFAOYSA-N	-1	2	194.150	-0.737	10	30		ABEELM
C[C@H](C=O)CO[P@@](=O)([O-])O	238385223	573420398	/nfs/dbraw/zinc/42/03/98/573420398.db2.gz	AFMWIPJJWMWLQJ-SCSAIBSYSA-N	-1	2	168.085	-0.069	10	30		ABEELM
C[C@H](C=O)CO[P@](=O)([O-])O	238385223	573420404	/nfs/dbraw/zinc/42/04/04/573420404.db2.gz	AFMWIPJJWMWLQJ-SCSAIBSYSA-N	-1	2	168.085	-0.069	10	30		ABEELM
O=C1CC(C(=O)[O-])=NO1	107282770	573475191	/nfs/dbraw/zinc/47/51/91/573475191.db2.gz	CIBLEQXSCPOVEW-UHFFFAOYSA-N	-1	2	129.071	-0.626	10	30		ABEELM
O=c1o[n-]c(O)c1F	107323548	573508723	/nfs/dbraw/zinc/50/87/23/573508723.db2.gz	NMHSGLBEOUIVRK-PVQJCKRUSA-N	-1	2	119.051	-0.247	10	30		ABEELM
CC(=O)C1C(=O)N[C@H](CC(=O)[O-])C1=O	238062422	573746104	/nfs/dbraw/zinc/74/61/04/573746104.db2.gz	FBWUMGGVJUJQSW-SCSAIBSYSA-N	-1	2	199.162	-0.639	10	30		ABEELM
O=C([O-])/C(S)=N\O	104709364	573208231	/nfs/dbraw/zinc/20/82/31/573208231.db2.gz	HHTYTVSDMYDADH-UHFFFAOYSA-N	-1	2	121.117	-0.212	10	30		ABEELM
C=[NH+][C@@H](CC(=O)[O-])C(=O)[O-]	104729360	573220859	/nfs/dbraw/zinc/22/08/59/573220859.db2.gz	XGERCEBWYUDFOM-VKHMYHEASA-N	-1	2	145.114	-0.385	10	30		ABEELM
C=C(Cn1[nH]c(=O)ccc1=O)C(=O)[O-]	69907292	573226909	/nfs/dbraw/zinc/22/69/09/573226909.db2.gz	CEZVSDQKYQMHKZ-UHFFFAOYSA-N	-1	2	196.162	-0.410	10	30		ABEELM
O=c1o[n-]c(O)c1F	107323551	573506522	/nfs/dbraw/zinc/50/65/22/573506522.db2.gz	NMHSGLBEOUIVRK-SFOWXEAESA-N	-1	2	119.051	-0.247	10	30		ABEELM
O=C[C@H](O)CCO[P@@](=O)([O-])O	73156170	572663342	/nfs/dbraw/zinc/66/33/42/572663342.db2.gz	NSOHCCALKVQSQB-SCSAIBSYSA-N	-1	2	184.084	-0.954	10	30		ABEELM
O=C[C@H](O)CCO[P@](=O)([O-])O	73156170	572663345	/nfs/dbraw/zinc/66/33/45/572663345.db2.gz	NSOHCCALKVQSQB-SCSAIBSYSA-N	-1	2	184.084	-0.954	10	30		ABEELM
C#CCONC(=O)C(C)(C)C(=O)[O-]	308494788	573069216	/nfs/dbraw/zinc/06/92/16/573069216.db2.gz	SUJMMEGRVRAEOJ-UHFFFAOYSA-N	-1	2	185.179	-0.222	10	30		ABEELM
C=CC(C(=O)[O-])C(=O)O	104724636	573217464	/nfs/dbraw/zinc/21/74/64/573217464.db2.gz	QGLRLNOZVGHXCR-UHFFFAOYSA-N	-1	2	130.099	-0.042	10	30		ABEELM
C=CC(=O)CO[P@](=O)([O-])O	117681728	573361137	/nfs/dbraw/zinc/36/11/37/573361137.db2.gz	XOGXHSBKXSEHNL-UHFFFAOYSA-N	-1	2	166.069	-0.149	10	30		ABEELM
C=CC(=O)CO[P@@](=O)([O-])O	117681728	573361144	/nfs/dbraw/zinc/36/11/44/573361144.db2.gz	XOGXHSBKXSEHNL-UHFFFAOYSA-N	-1	2	166.069	-0.149	10	30		ABEELM
CC(=O)C1C(=O)N[C@@H](CC(=O)[O-])C1=O	238062596	573745517	/nfs/dbraw/zinc/74/55/17/573745517.db2.gz	FBWUMGGVJUJQSW-BYPYZUCNSA-N	-1	2	199.162	-0.639	10	30		ABEELM
N#Cc1cncnc1NOCC(=O)[O-]	306196268	573936572	/nfs/dbraw/zinc/93/65/72/573936572.db2.gz	KBCFRVXHUQLHJS-UHFFFAOYSA-N	-1	2	194.150	-0.224	10	30		ABEELM
[O-]N=C(Cc1ccc[nH]1)c1nn[nH]n1	308360553	1424115661	/nfs/dbraw/zinc/11/56/61/1424115661.db2.gz	GLMLXMSSBSIUSE-UHFFFAOYSA-N	-1	2	192.182	-0.051	10	30		ABEELM
[O-]/N=C(/Cc1ccc[nH]1)c1nn[nH]n1	238611693	1424588302	/nfs/dbraw/zinc/58/83/02/1424588302.db2.gz	GLMLXMSSBSIUSE-WDZFZDKYSA-N	-1	2	192.182	-0.051	10	30		ABEELM
O=CCCO[P@](=O)([O-])O	3650459	571815576	/nfs/dbraw/zinc/81/55/76/571815576.db2.gz	YOMYGMAXQRBVPP-UHFFFAOYSA-N	-1	2	154.058	-0.315	10	30		ABEELM
O=CCCO[P@@](=O)([O-])O	3650459	571815578	/nfs/dbraw/zinc/81/55/78/571815578.db2.gz	YOMYGMAXQRBVPP-UHFFFAOYSA-N	-1	2	154.058	-0.315	10	30		ABEELM
O=C([O-])CCC(=O)/C=N/O	33940340	572045513	/nfs/dbraw/zinc/04/55/13/572045513.db2.gz	OQISTMZKDBCVHR-ZZXKWVIFSA-N	-1	2	145.114	-0.120	10	30		ABEELM
CCc1c(O)[nH]c(=O)n([O-])c1=O	238284311	572099867	/nfs/dbraw/zinc/09/98/67/572099867.db2.gz	XQZSEUOPSGNXAT-VKHMYHEASA-N	-1	2	172.140	-0.520	10	30		ABEELM
CCc1c(O)[nH]c(=O)n([O-])c1=O	238298810	572100036	/nfs/dbraw/zinc/10/00/36/572100036.db2.gz	XQZSEUOPSGNXAT-GSVOUGTGSA-N	-1	2	172.140	-0.520	10	30		ABEELM
CC1OS(=O)(=O)C=C1[O-]	196466623	572211660	/nfs/dbraw/zinc/21/16/60/572211660.db2.gz	NNWVHGZNJMRROL-VKHMYHEASA-N	-1	2	150.155	-0.696	10	30		ABEELM
C[C@@H]1OS(=O)(=O)C=C1[O-]	196466623	572211664	/nfs/dbraw/zinc/21/16/64/572211664.db2.gz	NNWVHGZNJMRROL-VKHMYHEASA-N	-1	2	150.155	-0.696	10	30		ABEELM
CC1OS(=O)(=O)C=C1[O-]	196466612	572212262	/nfs/dbraw/zinc/21/22/62/572212262.db2.gz	NNWVHGZNJMRROL-GSVOUGTGSA-N	-1	2	150.155	-0.696	10	30		ABEELM
C[C@H]1OS(=O)(=O)C=C1[O-]	196466612	572212265	/nfs/dbraw/zinc/21/22/65/572212265.db2.gz	NNWVHGZNJMRROL-GSVOUGTGSA-N	-1	2	150.155	-0.696	10	30		ABEELM
CN(O)C(=O)[C@H]([NH3+])Cc1c[nH]cn1	238295455	572539535	/nfs/dbraw/zinc/53/95/35/572539535.db2.gz	NFYSJSPVWXFHRS-ZCFIWIBFSA-N	-1	2	184.199	-0.873	10	30		ABEELM
CN(O)C(=O)[C@@H]([NH3+])Cc1c[nH]cn1	238295335	572539731	/nfs/dbraw/zinc/53/97/31/572539731.db2.gz	NFYSJSPVWXFHRS-LURJTMIESA-N	-1	2	184.199	-0.873	10	30		ABEELM
O=C([O-])/C=C\C(=O)C=NO	307831335	572570485	/nfs/dbraw/zinc/57/04/85/572570485.db2.gz	WADQYTBYEXIEEO-DVMAYNOLSA-N	-1	2	143.098	-0.344	10	30		ABEELM
O=C([O-])/C=C/C(=O)C=NO	307831336	572572095	/nfs/dbraw/zinc/57/20/95/572572095.db2.gz	WADQYTBYEXIEEO-LLCPMXLLSA-N	-1	2	143.098	-0.344	10	30		ABEELM
N#CC(/C=C\C(=O)[O-])=NO	307847896	572609768	/nfs/dbraw/zinc/60/97/68/572609768.db2.gz	WOUKVEGXHCNPSN-KHRDJUCNSA-N	-1	2	140.098	-0.019	10	30		ABEELM
C[C@@H](CC=O)C(C(=O)[O-])C(=O)O	238410488	572692904	/nfs/dbraw/zinc/69/29/04/572692904.db2.gz	YJBPASXFRNNQGG-BYPYZUCNSA-N	-1	2	174.152	-0.003	10	30		ABEELM
C[C@H](CC=O)C(C(=O)[O-])C(=O)O	238468690	572730138	/nfs/dbraw/zinc/73/01/38/572730138.db2.gz	YJBPASXFRNNQGG-SCSAIBSYSA-N	-1	2	174.152	-0.003	10	30		ABEELM
O=CC=C(O)CO[P@@](=O)([O-])O	113794458	573032938	/nfs/dbraw/zinc/03/29/38/573032938.db2.gz	CPLSIKDKCQIRAA-UHFFFAOYSA-N	-1	2	182.068	-0.746	10	30		ABEELM
O=CC=C(O)CO[P@](=O)([O-])O	113794458	573032946	/nfs/dbraw/zinc/03/29/46/573032946.db2.gz	CPLSIKDKCQIRAA-UHFFFAOYSA-N	-1	2	182.068	-0.746	10	30		ABEELM
CC(=N\O)/C(=N/[O-])C(=O)O	104693060	573193539	/nfs/dbraw/zinc/19/35/39/573193539.db2.gz	GMNWKAFPRGKROJ-JGJYBARTSA-N	-1	2	146.102	-0.249	10	30		ABEELM
O=C(O)C(/C=N/O)=N/[O-]	104710202	573211111	/nfs/dbraw/zinc/21/11/11/573211111.db2.gz	RFZPMOIOSVOBEK-GRSRPBPQSA-N	-1	2	132.075	-0.639	10	30		ABEELM
N#CC(/C=C/C(=O)[O-])=N\O	104727428	573219909	/nfs/dbraw/zinc/21/99/09/573219909.db2.gz	WOUKVEGXHCNPSN-VRTKGZHMSA-N	-1	2	140.098	-0.019	10	30		ABEELM
C=[NH+][C@H](CC(=O)[O-])C(=O)[O-]	104729363	573221386	/nfs/dbraw/zinc/22/13/86/573221386.db2.gz	XGERCEBWYUDFOM-GSVOUGTGSA-N	-1	2	145.114	-0.385	10	30		ABEELM
N#Cc1[nH]c(=O)[nH]c1CC(=O)[O-]	259487034	573520847	/nfs/dbraw/zinc/52/08/47/573520847.db2.gz	AXRZYQZRNYSHJI-UHFFFAOYSA-N	-1	2	167.124	-0.386	10	30		ABEELM
C[C@@H](C=O)CO[P@@](=O)([O-])O	238440905	573581610	/nfs/dbraw/zinc/58/16/10/573581610.db2.gz	AFMWIPJJWMWLQJ-BYPYZUCNSA-N	-1	2	168.085	-0.069	10	30		ABEELM
C[C@@H](C=O)CO[P@](=O)([O-])O	238440905	573581618	/nfs/dbraw/zinc/58/16/18/573581618.db2.gz	AFMWIPJJWMWLQJ-BYPYZUCNSA-N	-1	2	168.085	-0.069	10	30		ABEELM
C#CCC(=O)NOCC(=O)[O-]	236422160	573630615	/nfs/dbraw/zinc/63/06/15/573630615.db2.gz	LRRBACLRHFBFLB-UHFFFAOYSA-N	-1	2	157.125	-0.858	10	30		ABEELM
C#CC[N@@H+](CC1CC1)C[C@@H]([NH3+])C(=O)[O-]	130970650	573717853	/nfs/dbraw/zinc/71/78/53/573717853.db2.gz	MEMAJOCYPNDIIX-SECBINFHSA-N	-1	2	196.250	-0.257	10	30		ABEELM
CC(=O)C1C(=O)C[C@@H](C(=O)[O-])NC1=O	238062158	573743564	/nfs/dbraw/zinc/74/35/64/573743564.db2.gz	TWNRBUWJFMXWRP-BYPYZUCNSA-N	-1	2	199.162	-0.639	10	30		ABEELM
CC(=O)C1C(=O)C[C@H](C(=O)[O-])NC1=O	238062189	573745082	/nfs/dbraw/zinc/74/50/82/573745082.db2.gz	TWNRBUWJFMXWRP-SCSAIBSYSA-N	-1	2	199.162	-0.639	10	30		ABEELM