smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCS(=O)(=O)[N-]c1nn[n-]n1	709814087	1442217650	/nfs/dbraw/zinc/21/76/50/1442217650.db2.gz	KHRTXAWXDUDARJ-UHFFFAOYSA-N	-2	0	189.200	-0.873	10	30		ABEERL
C#CCC(C(=O)[O-])C(=O)[O-]	402301	166014088	/nfs/dbraw/zinc/01/40/88/166014088.db2.gz	ROIAMYGHQNAHQI-UHFFFAOYSA-N	-2	0	142.110	-0.205	10	30		ABEERL
C/C(=N\CC(=O)[O-])C(=O)[O-]	33793470	166052827	/nfs/dbraw/zinc/05/28/27/166052827.db2.gz	GLXWJCMFWDGBNH-ZZXKWVIFSA-N	-2	0	145.114	-0.384	10	30		ABEERL
C/C(=N\O)C(=O)N[C@@H](C)C(=O)[O-]	39135913	166053559	/nfs/dbraw/zinc/05/35/59/166053559.db2.gz	DRDBMGYCJUTRCF-DVIQUMPHSA-N	-2	0	174.156	-0.574	10	30		ABEERL
C=C(C(=O)[O-])[C@@H](O)C(=O)[O-]	69593298	166112399	/nfs/dbraw/zinc/11/23/99/166112399.db2.gz	KPFMFSPIKINDFZ-GSVOUGTGSA-N	-2	0	146.098	-0.927	10	30		ABEERL
C=C(C(=O)[O-])[C@H](O)C(=O)[O-]	69593296	166112813	/nfs/dbraw/zinc/11/28/13/166112813.db2.gz	KPFMFSPIKINDFZ-VKHMYHEASA-N	-2	0	146.098	-0.927	10	30		ABEERL
N#CCCn1[n-]cc(C(=O)[O-])c1=O	133065515	343911540	/nfs/dbraw/zinc/91/15/40/343911540.db2.gz	HBYUXBBHCJENHS-YFKPBYRVSA-N	-2	0	181.151	-0.571	10	30		ABEERL
N#CCCn1[n-]cc(C(=O)[O-])c1=O	133065331	343911550	/nfs/dbraw/zinc/91/15/50/343911550.db2.gz	HBYUXBBHCJENHS-RXMQYKEDSA-N	-2	0	181.151	-0.571	10	30		ABEERL
C=CC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	28645213	166202119	/nfs/dbraw/zinc/20/21/19/166202119.db2.gz	DRCAYRSHVJTTSP-CRCLSJGQSA-N	-2	0	174.152	-0.291	10	30		ABEERL
C=C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	14980320	166217365	/nfs/dbraw/zinc/21/73/65/166217365.db2.gz	CCYHZXJMZCTPIG-IUYQGCFVSA-N	-2	0	160.125	-0.681	10	30		ABEERL
CC(=O)/C(=N\[O-])C(=O)[O-]	39068574	166229984	/nfs/dbraw/zinc/22/99/84/166229984.db2.gz	LBVIWYRIQOZIRO-HWKANZROSA-N	-2	0	131.087	-0.510	10	30		ABEERL
C[C@@H](C(=O)[O-])[C@@H](C#N)C(=O)[O-]	39278196	168326938	/nfs/dbraw/zinc/32/69/38/168326938.db2.gz	OHFVYVPDCFINMB-QWWZWVQMSA-N	-2	0	157.125	-0.069	10	30		ABEERL
C[C@@H](C(=O)[O-])[C@H](C#N)C(=O)[O-]	39278198	168327535	/nfs/dbraw/zinc/32/75/35/168327535.db2.gz	OHFVYVPDCFINMB-DMTCNVIQSA-N	-2	0	157.125	-0.069	10	30		ABEERL
Cn1c(C#N)c(C(=O)[O-])[n-]c1=O	75554942	169031055	/nfs/dbraw/zinc/03/10/55/169031055.db2.gz	OXJGTPCHGCXOJL-UHFFFAOYSA-N	-2	0	167.124	-0.717	10	30		ABEERL
N#CCCc1c([O-])nc(N)[nH]c1=O	17325707	169094679	/nfs/dbraw/zinc/09/46/79/169094679.db2.gz	CIMJGWIFKONMOQ-UHFFFAOYSA-N	-2	0	180.167	-0.486	10	30		ABEERL
N#Cc1c(C(=O)[O-])[nH]c(=O)[n-]c1=O	40176459	169114151	/nfs/dbraw/zinc/11/41/51/169114151.db2.gz	HFGSUUVIYTXWEI-UHFFFAOYSA-N	-2	0	181.107	-0.955	10	30		ABEERL
N#Cc1c[n-]c(=O)c(N)c1C(=O)[O-]	98103069	169115541	/nfs/dbraw/zinc/11/55/41/169115541.db2.gz	RWFYVUJVHYSOAE-UHFFFAOYSA-N	-2	0	179.135	-0.473	10	30		ABEERL
NC(C=CC(=O)[O-])=CC(=O)C(=O)[O-]	38788660	169145971	/nfs/dbraw/zinc/14/59/71/169145971.db2.gz	SGUXCHHLXDUUHD-LOKDLIDFSA-N	-2	0	185.135	-0.877	10	30		ABEERL
NC(C=CC(=O)[O-])=CC(=O)C(=O)[O-]	33955980	169146311	/nfs/dbraw/zinc/14/63/11/169146311.db2.gz	SGUXCHHLXDUUHD-XLFBNKDWSA-N	-2	0	185.135	-0.877	10	30		ABEERL
NC(C=CC(=O)[O-])=CC(=O)C(=O)[O-]	100391534	169146927	/nfs/dbraw/zinc/14/69/27/169146927.db2.gz	SGUXCHHLXDUUHD-MVJNYCIBSA-N	-2	0	185.135	-0.877	10	30		ABEERL
NC(C=CC(=O)[O-])=CC(=O)C(=O)[O-]	100391530	169147021	/nfs/dbraw/zinc/14/70/21/169147021.db2.gz	SGUXCHHLXDUUHD-BXTBVDPRSA-N	-2	0	185.135	-0.877	10	30		ABEERL
O=C(CCC[P@@](=O)([O-])O)NO	28477736	169318137	/nfs/dbraw/zinc/31/81/37/169318137.db2.gz	AKXSFRVADDCWTF-UHFFFAOYSA-N	-2	0	183.100	-0.550	10	30	in-vivo	ABEERL
O=C([O-])C=CC(=O)CC(=O)C(=O)[O-]	111434702	169334482	/nfs/dbraw/zinc/33/44/82/169334482.db2.gz	BDELIVZMHJIBBD-WFTYEQLWSA-N	-2	0	186.119	-0.277	10	30		ABEERL
O=C([O-])/C=C/C(=O)C(=O)[O-]	5409904	169334573	/nfs/dbraw/zinc/33/45/73/169334573.db2.gz	KRSRJVGQNCNEFU-OWOJBTEDSA-N	-2	0	144.082	-0.719	10	30		ABEERL
O=C([O-])CC[C@@H](C(=O)[O-])C(=O)NO	13533403	169338218	/nfs/dbraw/zinc/33/82/18/169338218.db2.gz	FSDICXJFWIWOEV-GSVOUGTGSA-N	-2	0	191.139	-0.943	10	30	in-vivo	ABEERL
O=C([O-])CC[C@@H](C(=O)[O-])[N+](=O)[O-]	38652505	169338452	/nfs/dbraw/zinc/33/84/52/169338452.db2.gz	KFXNMUNBDLPRBF-VKHMYHEASA-N	-2	0	177.112	-0.419	10	30		ABEERL
O=C([O-])CC[C@H](C(=O)[O-])C(=O)NO	13533407	169338908	/nfs/dbraw/zinc/33/89/08/169338908.db2.gz	FSDICXJFWIWOEV-VKHMYHEASA-N	-3	0	191.139	-0.943	10	30	in-vivo	ABEERL
O=C([O-])CC[C@H](C(=O)[O-])[N+](=O)[O-]	38652508	169339150	/nfs/dbraw/zinc/33/91/50/169339150.db2.gz	KFXNMUNBDLPRBF-GSVOUGTGSA-N	-2	0	177.112	-0.419	10	30		ABEERL
O=C([O-])C[C@@H]1CC(=O)N([O-])C1=O	96300992	169342029	/nfs/dbraw/zinc/34/20/29/169342029.db2.gz	SQPSXVPPAZXZCA-VKHMYHEASA-N	-2	0	173.124	-0.775	10	30		ABEERL
O=CC[C@H](O)COP(=O)([O-])[O-]	13514531	169397336	/nfs/dbraw/zinc/39/73/36/169397336.db2.gz	LQIRHIGPILJQHV-BYPYZUCNSA-N	-2	0	184.084	-0.954	10	30		ABEERL
O=C[C@@H](O)CCOP(=O)([O-])[O-]	102896473	169399428	/nfs/dbraw/zinc/39/94/28/169399428.db2.gz	NSOHCCALKVQSQB-BYPYZUCNSA-N	-2	0	184.084	-0.954	10	30		ABEERL
O=C([O-])CC/C(=N\O)C(=O)[O-]	13508172	171027213	/nfs/dbraw/zinc/02/72/13/171027213.db2.gz	RSXBEVMDACDZRB-ZZXKWVIFSA-N	-2	0	161.113	-0.234	10	30	endogenous,in-man	ABEERL
N#CCCn1[n-]c(C(=O)[O-])cc1=O	42411248	171085394	/nfs/dbraw/zinc/08/53/94/171085394.db2.gz	QDJBWVWJFNRQEJ-UHFFFAOYSA-N	-2	0	181.151	-0.427	10	30		ABEERL
N#Cc1c(N)cc([O-])[n-]c1=O	75539029	171112526	/nfs/dbraw/zinc/11/25/26/171112526.db2.gz	KGGXWQZIRWGIOJ-UHFFFAOYSA-N	-2	0	151.125	-0.466	10	30		ABEERL
N#Cc1c(N)nc(=O)[n-]c1CC(=O)[O-]	75581544	171114709	/nfs/dbraw/zinc/11/47/09/171114709.db2.gz	WOLVDBMTEHLYQC-UHFFFAOYSA-N	-2	0	194.150	-0.737	10	30		ABEERL
O=C([O-])C#CCC(=O)[O-]	34582421	171135045	/nfs/dbraw/zinc/13/50/45/171135045.db2.gz	MDECULARTTWCDW-UHFFFAOYSA-N	-2	0	128.083	-0.451	10	30		ABEERL
N#Cc1c([S-])[nH]c(=O)[n-]c1=O	100437041	171145095	/nfs/dbraw/zinc/14/50/95/171145095.db2.gz	WOHJEGBDSVCIGV-UWTATZPHSA-N	-2	0	169.165	-0.707	10	30		ABEERL
C=C(C[P@](=O)([O-])O)C(=O)[O-]	2168691	171207978	/nfs/dbraw/zinc/20/79/78/171207978.db2.gz	CVMBCYJJZICNKP-UHFFFAOYSA-N	-2	0	166.069	-0.195	10	30		ABEERL
O=C([O-])CC#CCC(=O)[O-]	34091628	171212298	/nfs/dbraw/zinc/21/22/98/171212298.db2.gz	AMSLCAXTKHXISX-UHFFFAOYSA-N	-2	0	142.110	-0.061	10	30		ABEERL
O=C([O-])C#CC#CC(=O)[O-]	34753384	171212518	/nfs/dbraw/zinc/21/25/18/171212518.db2.gz	USZXDNVMPDEEBP-UHFFFAOYSA-N	-2	0	138.078	-0.838	10	30		ABEERL
O=C([O-])C/C(=N\O)C(=O)[O-]	14619055	343039329	/nfs/dbraw/zinc/03/93/29/343039329.db2.gz	SVYFTMFOIYMVCO-GORDUTHDSA-N	-2	0	147.086	-0.624	10	30		ABEERL
Nc1nc(/C(=N/[O-])C(=O)[O-])ns1	168701426	344334983	/nfs/dbraw/zinc/33/49/83/344334983.db2.gz	YYCLCUGRLMGKHU-XFSBKJJWSA-N	-2	0	188.168	-0.617	10	30		ABEERL
C#CCC(F)(C(=O)[O-])C(=O)[O-]	585142349	346753490	/nfs/dbraw/zinc/75/34/90/346753490.db2.gz	ZIJNKUMMEYVKHL-UHFFFAOYSA-N	-2	0	160.100	-0.113	10	30		ABEERL
N#CCC(F)(C(=O)[O-])C(=O)[O-]	585142244	346753517	/nfs/dbraw/zinc/75/35/17/346753517.db2.gz	QZGHJSULPRFXRR-UHFFFAOYSA-N	-2	0	161.088	-0.222	10	30		ABEERL
CCO[P@@](=O)([O-])CC(=O)NO	334163756	352057963	/nfs/dbraw/zinc/05/79/63/352057963.db2.gz	CPHXDNFLDPSMEM-UHFFFAOYSA-N	-2	0	183.100	-0.286	10	30		ABEERL
O=C([O-])/C=N/OCC(=O)[O-]	104734946	573224910	/nfs/dbraw/zinc/22/49/10/573224910.db2.gz	HLYYFIJFVHWHOM-ORCRQEGFSA-N	-2	0	147.086	-0.842	10	30		ABEERL
C[C@H](/N=C/C(=O)[O-])C(=O)[O-]	104734976	573226102	/nfs/dbraw/zinc/22/61/02/573226102.db2.gz	FGGTVJWVCOGOIV-IXVSRTFBSA-N	-2	0	145.114	-0.385	10	30		ABEERL
C#CCCC(=O)NC(C(=O)[O-])C(=O)[O-]	308553955	573337922	/nfs/dbraw/zinc/33/79/22/573337922.db2.gz	YPRCMTQJIGSUIR-UHFFFAOYSA-N	-2	0	199.162	-0.946	10	30		ABEERL
N#C[C@H](/C=C\[C@@H](C#N)C(=O)[O-])C(=O)[O-]	308380374	573406269	/nfs/dbraw/zinc/40/62/69/573406269.db2.gz	PZQQBRSLAZZRTL-WKBLSSNGSA-N	-2	0	194.146	-0.009	10	30		ABEERL
C[C@H](C=O)COP(=O)([O-])[O-]	238385223	573420394	/nfs/dbraw/zinc/42/03/94/573420394.db2.gz	AFMWIPJJWMWLQJ-SCSAIBSYSA-N	-2	0	168.085	-0.069	10	30		ABEERL
O=C([O-])c1cc([O-])on1	107282770	573475187	/nfs/dbraw/zinc/47/51/87/573475187.db2.gz	CIBLEQXSCPOVEW-UHFFFAOYSA-N	-2	0	129.071	-0.626	10	30		ABEERL
CC(=O)C1=C([O-])[C@@H](CC(=O)[O-])NC1=O	238062422	573746090	/nfs/dbraw/zinc/74/60/90/573746090.db2.gz	FBWUMGGVJUJQSW-SCSAIBSYSA-N	-2	0	199.162	-0.639	10	30		ABEERL
N#Cc1c(NC=O)cc(=O)[n-]c1[O-]	150062761	573884356	/nfs/dbraw/zinc/88/43/56/573884356.db2.gz	YNSJAWFFQQLEIJ-UHFFFAOYSA-N	-2	0	179.135	-0.480	10	30		ABEERL
C=CCCC([NH3+])(C(=O)[O-])C(=O)[O-]	238599237	574044825	/nfs/dbraw/zinc/04/48/25/574044825.db2.gz	LQPZPZZZZKBWJU-UHFFFAOYSA-N	-2	0	173.168	-0.181	10	30		ABEERL
C=NN[C@@H](CC(=O)[O-])C(=O)[O-]	39058199	519330545	/nfs/dbraw/zinc/33/05/45/519330545.db2.gz	SQOHVLNRRGJNQO-VKHMYHEASA-N	-2	0	160.129	-0.881	10	30		ABEERL
C=NN[C@H](CC(=O)[O-])C(=O)[O-]	39058200	519330630	/nfs/dbraw/zinc/33/06/30/519330630.db2.gz	SQOHVLNRRGJNQO-GSVOUGTGSA-N	-2	0	160.129	-0.881	10	30		ABEERL
C[C@H](C(=O)[O-])[C@H](C#N)C(=O)[O-]	39278197	571919354	/nfs/dbraw/zinc/91/93/54/571919354.db2.gz	OHFVYVPDCFINMB-IMJSIDKUSA-N	-2	0	157.125	-0.069	10	30		ABEERL
C#CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	236434898	572720681	/nfs/dbraw/zinc/72/06/81/572720681.db2.gz	QQGUPOOYPKCCDK-YFKPBYRVSA-N	-2	0	199.162	-0.946	10	30		ABEERL
C=CCN(CC(=O)[O-])CC(=O)[O-]	58518514	572952764	/nfs/dbraw/zinc/95/27/64/572952764.db2.gz	YEILARGOJBOBCA-UHFFFAOYSA-N	-2	0	173.168	-0.356	10	30		ABEERL
O=C[C@@H](CC(=O)[O-])C(=O)[O-]	104705113	573204855	/nfs/dbraw/zinc/20/48/55/573204855.db2.gz	YHXUUIXBGUFOKL-GSVOUGTGSA-N	-2	0	146.098	-0.639	10	30		ABEERL
O=C([O-])/C([S-])=N\O	104709364	573208222	/nfs/dbraw/zinc/20/82/22/573208222.db2.gz	HHTYTVSDMYDADH-UHFFFAOYSA-N	-2	0	121.117	-0.212	10	30		ABEERL
CN=C(C(=O)[O-])C(=O)[O-]	104726005	573218378	/nfs/dbraw/zinc/21/83/78/573218378.db2.gz	HZOYWDSSLZJRRA-UHFFFAOYSA-N	-2	0	131.087	-0.774	10	30		ABEERL
C#CCC(NC(C)=O)(C(=O)[O-])C(=O)[O-]	78327806	573218453	/nfs/dbraw/zinc/21/84/53/573218453.db2.gz	CGTZLIRSWPMIKJ-UHFFFAOYSA-N	-2	0	199.162	-0.946	10	30		ABEERL
C=N[C@@H](CC(=O)[O-])C(=O)[O-]	104729360	573220852	/nfs/dbraw/zinc/22/08/52/573220852.db2.gz	XGERCEBWYUDFOM-VKHMYHEASA-N	-2	0	145.114	-0.385	10	30		ABEERL
C=C(Cn1[n-]c(=O)ccc1=O)C(=O)[O-]	69907292	573226902	/nfs/dbraw/zinc/22/69/02/573226902.db2.gz	CEZVSDQKYQMHKZ-UHFFFAOYSA-N	-2	0	196.162	-0.410	10	30		ABEERL
C[C@@H](/N=C/C(=O)[O-])C(=O)[O-]	104734979	573228019	/nfs/dbraw/zinc/22/80/19/573228019.db2.gz	FGGTVJWVCOGOIV-STCDTUNCSA-N	-2	0	145.114	-0.385	10	30		ABEERL
N#C[C@H](/C=C/[C@H](C#N)C(=O)[O-])C(=O)[O-]	308380372	573405210	/nfs/dbraw/zinc/40/52/10/573405210.db2.gz	PZQQBRSLAZZRTL-MXSSIIPASA-N	-2	0	194.146	-0.009	10	30		ABEERL
C[C@@H](C#N)N(CC(=O)[O-])CC(=O)[O-]	82507722	572036545	/nfs/dbraw/zinc/03/65/45/572036545.db2.gz	BTRMMQCFDBHXOC-YFKPBYRVSA-N	-2	0	186.167	-0.630	10	30		ABEERL
O=C[C@H](O)CCOP(=O)([O-])[O-]	73156170	572663338	/nfs/dbraw/zinc/66/33/38/572663338.db2.gz	NSOHCCALKVQSQB-SCSAIBSYSA-N	-2	0	184.084	-0.954	10	30		ABEERL
CCOC(=O)C(CC(=O)[O-])=N[O-]	307865655	572678129	/nfs/dbraw/zinc/67/81/29/572678129.db2.gz	MVFKHPQTUSHSOY-UHFFFAOYSA-N	-2	0	175.140	-0.146	10	30		ABEERL
C#CCO[N-]C(=O)C(C)(C)C(=O)[O-]	308494788	573069211	/nfs/dbraw/zinc/06/92/11/573069211.db2.gz	SUJMMEGRVRAEOJ-UHFFFAOYSA-N	-2	0	185.179	-0.222	10	30		ABEERL
C=CC(C(=O)[O-])C(=O)[O-]	104724636	573217462	/nfs/dbraw/zinc/21/74/62/573217462.db2.gz	QGLRLNOZVGHXCR-UHFFFAOYSA-N	-2	0	130.099	-0.042	10	30		ABEERL
CON=C(C(=O)[O-])C(=O)[O-]	104733483	573222641	/nfs/dbraw/zinc/22/26/41/573222641.db2.gz	DHLOFJCHYOCRPR-UHFFFAOYSA-N	-2	0	147.086	-0.842	10	30		ABEERL
C=CC(=O)COP(=O)([O-])[O-]	117681728	573361122	/nfs/dbraw/zinc/36/11/22/573361122.db2.gz	XOGXHSBKXSEHNL-UHFFFAOYSA-N	-2	0	166.069	-0.149	10	30		ABEERL
N#Cc1c[n-]c(=NOCC(=O)[O-])cn1	135591472	573381272	/nfs/dbraw/zinc/38/12/72/573381272.db2.gz	SJBCQBMPSHDQMB-UHFFFAOYSA-N	-2	0	194.150	-0.224	10	30		ABEERL
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