smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C(=O)[O-])[C@@H](O)[C@H](N)C(=O)[O-]	13353311	571743488	/nfs/dbraw/zinc/74/34/88/571743488.db2.gz	RSYBGFZORPFBEV-IUYQGCFVSA-N	-2	3	175.140	-1.600	10	30		AAEEHL
C=C(C(=O)[O-])[C@H](O)[C@H](N)C(=O)[O-]	13353307	571743585	/nfs/dbraw/zinc/74/35/85/571743585.db2.gz	RSYBGFZORPFBEV-IMJSIDKUSA-N	-2	3	175.140	-1.600	10	30		AAEEHL
C=C(C(=O)[O-])[C@@H](O)[C@@H](N)C(=O)[O-]	13353319	571743723	/nfs/dbraw/zinc/74/37/23/571743723.db2.gz	RSYBGFZORPFBEV-QWWZWVQMSA-N	-2	3	175.140	-1.600	10	30		AAEEHL
C=C(C(=O)[O-])[C@H](O)[C@@H](N)C(=O)[O-]	13353315	571743785	/nfs/dbraw/zinc/74/37/85/571743785.db2.gz	RSYBGFZORPFBEV-DMTCNVIQSA-N	-2	3	175.140	-1.600	10	30		AAEEHL
N[C@@H](C(=O)[O-])C(=O)N[O-]	104587630	571923388	/nfs/dbraw/zinc/92/33/88/571923388.db2.gz	TXTXEXIPTIODCU-PVQJCKRUSA-N	-2	3	134.091	-2.096	10	30		AAEEHL
N[C@@H](CO/N=C/C(=O)[O-])C(=O)[O-]	238600667	572027822	/nfs/dbraw/zinc/02/78/22/572027822.db2.gz	ATOGWJYDDONXFQ-COCXTYOSSA-N	-2	3	176.128	-1.515	10	30		AAEEHL
N#CCOc1nc(=O)[n-]c(=O)[n-]1	33892102	572042508	/nfs/dbraw/zinc/04/25/08/572042508.db2.gz	BYVDEPONSBVYIL-UHFFFAOYSA-N	-2	3	168.112	-1.639	10	30		AAEEHL
N#CCS(=O)(=O)[N-]OCC(=O)[O-]	83916617	572455923	/nfs/dbraw/zinc/45/59/23/572455923.db2.gz	BDWRNVSWKCAIRG-UHFFFAOYSA-N	-2	3	194.168	-1.554	10	30		AAEEHL
CN[C@](C=O)(CC(=O)[O-])C(=O)[O-]	238313879	572555659	/nfs/dbraw/zinc/55/56/59/572555659.db2.gz	UCKYJMQSKRVFOO-LURJTMIESA-N	-2	3	175.140	-1.297	10	30		AAEEHL
CN[C@@](C=O)(CC(=O)[O-])C(=O)[O-]	238315043	572558503	/nfs/dbraw/zinc/55/85/03/572558503.db2.gz	UCKYJMQSKRVFOO-ZCFIWIBFSA-N	-2	3	175.140	-1.297	10	30		AAEEHL
C[C@@](N)(C(=O)[O-])C(=O)N[O-]	604971862	572631734	/nfs/dbraw/zinc/63/17/34/572631734.db2.gz	TWSZBMWQULUGEZ-BYPYZUCNSA-N	-2	3	148.118	-1.706	10	30		AAEEHL
C[C@](N)(C(=O)[O-])C(=O)N[O-]	604971863	572632009	/nfs/dbraw/zinc/63/20/09/572632009.db2.gz	TWSZBMWQULUGEZ-SCSAIBSYSA-N	-2	3	148.118	-1.706	10	30		AAEEHL
NCC(=O)N([O-])CC(=O)[O-]	104567107	573018688	/nfs/dbraw/zinc/01/86/88/573018688.db2.gz	OYBUNYFPADDOSX-UHFFFAOYSA-N	-2	3	148.118	-1.753	10	30		AAEEHL
NN/C=N/[C@H](CCC(=O)[O-])C(=O)[O-]	222806227	573023772	/nfs/dbraw/zinc/02/37/72/573023772.db2.gz	HFSYIIMEAAHBBG-SCSAIBSYSA-N	-2	3	189.171	-1.204	10	30		AAEEHL
O=C1[N-]C(=O)[C@@H](/C=N/[O-])N1	104613104	573073504	/nfs/dbraw/zinc/07/35/04/573073504.db2.gz	ZLTXBAFBWXBEAY-LPIRPJGLSA-N	-2	3	143.102	-1.346	10	30		AAEEHL
O=C1[N-]C(=O)[C@H](/C=N/[O-])N1	104613111	573073542	/nfs/dbraw/zinc/07/35/42/573073542.db2.gz	ZLTXBAFBWXBEAY-UJVFJSABSA-N	-2	3	143.102	-1.346	10	30		AAEEHL
C#CCO[N-]C(=O)[C@@H](N)CC(=O)[O-]	308497570	573083462	/nfs/dbraw/zinc/08/34/62/573083462.db2.gz	UUBREOHPCALHPI-YFKPBYRVSA-N	-2	3	186.167	-1.531	10	30		AAEEHL
C#CCO[N-]C(=O)[C@H](N)CC(=O)[O-]	308497569	573086999	/nfs/dbraw/zinc/08/69/99/573086999.db2.gz	UUBREOHPCALHPI-RXMQYKEDSA-N	-2	3	186.167	-1.531	10	30		AAEEHL
N[C@H](C(=O)[O-])[C@H](O)C(=O)N[O-]	143535247	573332058	/nfs/dbraw/zinc/33/20/58/573332058.db2.gz	MLDGCMOCZJFBMR-LWMBPPNESA-N	-2	3	164.117	-2.735	10	30		AAEEHL
NCC#CC(=O)[N-]OCC(=O)[O-]	717457413	573497209	/nfs/dbraw/zinc/49/72/09/573497209.db2.gz	SZQBWLWEHCZKFW-UHFFFAOYSA-N	-2	3	172.140	-1.919	10	30		AAEEHL
O=C([O-])C1C[C@H](O)C(=O)C([O-])=C1F	224236556	573517172	/nfs/dbraw/zinc/51/71/72/573517172.db2.gz	FJMFELGNOOKYMJ-UCORVYFPSA-N	-2	3	190.126	-1.011	10	30		AAEEHL
O=C([O-])C1C[C@H](O)C(=O)C([O-])=C1F	224236608	573515648	/nfs/dbraw/zinc/51/56/48/573515648.db2.gz	FJMFELGNOOKYMJ-WVZVXSGGSA-N	-2	3	190.126	-1.011	10	30		AAEEHL
O=C([O-])C1C[C@@H](O)C(=O)C([O-])=C1F	224236638	573517440	/nfs/dbraw/zinc/51/74/40/573517440.db2.gz	FJMFELGNOOKYMJ-NQXXGFSBSA-N	-2	3	190.126	-1.011	10	30		AAEEHL
N[C@@H](CCC(=O)[O-])C(=O)C(=O)N[O-]	90741695	573578672	/nfs/dbraw/zinc/57/86/72/573578672.db2.gz	BMFPRXSXMVLCGO-VKHMYHEASA-N	-2	3	190.155	-1.747	10	30		AAEEHL
NCC(=O)N([O-])[C@@H](C=C=O)C(=O)[O-]	238601950	574045937	/nfs/dbraw/zinc/04/59/37/574045937.db2.gz	KPEXHSSPYULFLL-BYPYZUCNSA-N	-2	3	188.139	-1.996	10	30		AAEEHL
NCC(=O)N([O-])[C@H](C=C=O)C(=O)[O-]	238601971	574046130	/nfs/dbraw/zinc/04/61/30/574046130.db2.gz	KPEXHSSPYULFLL-SCSAIBSYSA-N	-2	3	188.139	-1.996	10	30		AAEEHL
C#CC(=O)[N-]OCC(=O)[O-]	68892886	343413200	/nfs/dbraw/zinc/41/32/00/343413200.db2.gz	KMSQPNGIRQGSBF-UHFFFAOYSA-N	-2	3	143.098	-1.248	10	30		AAEEHL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[O-]	13533396	166277840	/nfs/dbraw/zinc/27/78/40/166277840.db2.gz	ULKUIBUUNZMAMV-BYPYZUCNSA-N	-2	3	190.155	-1.529	10	30		AAEEHL
CC(=O)N[C@H](CC(=O)[O-])C(=O)N[O-]	13533400	166281898	/nfs/dbraw/zinc/28/18/98/166281898.db2.gz	ULKUIBUUNZMAMV-SCSAIBSYSA-N	-2	3	190.155	-1.529	10	30		AAEEHL
C[C@@H](N)C(=O)N([O-])CC(=O)[O-]	13588308	168357608	/nfs/dbraw/zinc/35/76/08/168357608.db2.gz	YULAFRXRGVGOAA-GSVOUGTGSA-N	-2	3	162.145	-1.364	10	30		AAEEHL
N#Cc1cc(=O)[n-]c(=O)[n-]1	15116069	169114779	/nfs/dbraw/zinc/11/47/79/169114779.db2.gz	AEOOOOUAFJLGON-UHFFFAOYSA-N	-2	3	137.098	-1.065	10	30		AAEEHL
N#Cc1cn([O-])c(=O)[n-]c1=O	1604744	169129461	/nfs/dbraw/zinc/12/94/61/169129461.db2.gz	KBBHPBNRLMRHRI-UHFFFAOYSA-N	-2	3	153.097	-1.354	10	30		AAEEHL
N[C@@H](C#CP(=O)([O-])[O-])C(=O)[O-]	13650382	169242107	/nfs/dbraw/zinc/24/21/07/169242107.db2.gz	KOSBXQRUOYCLQQ-VKHMYHEASA-N	-3	3	179.068	-1.463	10	30		AAEEHL
[NH3+][C@@H](CC#CP(=O)([O-])[O-])C(=O)[O-]	26675463	169242820	/nfs/dbraw/zinc/24/28/20/169242820.db2.gz	LJVYHSHSGDZPDR-BYPYZUCNSA-N	-2	3	193.095	-1.073	10	30		AAEEHL
N[C@@H]1C([O-])=NO[C@H]1C(=O)N[O-]	39065610	169251104	/nfs/dbraw/zinc/25/11/04/169251104.db2.gz	UPYGFMGJDCNQCC-NHYDCYSISA-N	-2	3	161.117	-1.911	10	30		AAEEHL
N[C@@H]1C([O-])=NO[C@@H]1C(=O)N[O-]	39065614	169251118	/nfs/dbraw/zinc/25/11/18/169251118.db2.gz	UPYGFMGJDCNQCC-LWMBPPNESA-N	-2	3	161.117	-1.911	10	30		AAEEHL
N[C@H](C#CP(=O)([O-])[O-])C(=O)[O-]	13650383	169262155	/nfs/dbraw/zinc/26/21/55/169262155.db2.gz	KOSBXQRUOYCLQQ-GSVOUGTGSA-N	-3	3	179.068	-1.463	10	30		AAEEHL
[NH3+][C@H](CC#CP(=O)([O-])[O-])C(=O)[O-]	26675465	169263776	/nfs/dbraw/zinc/26/37/76/169263776.db2.gz	LJVYHSHSGDZPDR-SCSAIBSYSA-N	-2	3	193.095	-1.073	10	30		AAEEHL
N[C@H]1C([O-])=NO[C@@H]1C(=O)N[O-]	39065612	169270598	/nfs/dbraw/zinc/27/05/98/169270598.db2.gz	UPYGFMGJDCNQCC-NCGGTJAESA-N	-2	3	161.117	-1.911	10	30		AAEEHL
N[C@H]1C([O-])=NO[C@H]1C(=O)N[O-]	39065608	169271533	/nfs/dbraw/zinc/27/15/33/169271533.db2.gz	UPYGFMGJDCNQCC-JCYAYHJZSA-N	-2	3	161.117	-1.911	10	30		AAEEHL
O=C(/C=N/[O-])c1c[nH]c(=O)[n-]c1=O	100102636	169316621	/nfs/dbraw/zinc/31/66/21/169316621.db2.gz	QLGBCVLRVIOEAF-KRXBUXKQSA-N	-2	3	183.123	-1.294	10	30		AAEEHL
O=C(COP(=O)([O-])[O-])N[O-]	3873625	169322104	/nfs/dbraw/zinc/32/21/04/169322104.db2.gz	BAXHHWZKQZIJID-UHFFFAOYSA-N	-3	3	171.045	-1.399	10	30	in-vivo	AAEEHL
O=C(N[O-])[C@H](O)P(=O)([O-])[O-]	29400488	169330126	/nfs/dbraw/zinc/33/01/26/169330126.db2.gz	UQOREZNFZIFLRH-UWTATZPHSA-N	-3	3	171.045	-2.012	10	30		AAEEHL
O=C(N[O-])[C@@H](O)P(=O)([O-])[O-]	29400485	169330337	/nfs/dbraw/zinc/33/03/37/169330337.db2.gz	UQOREZNFZIFLRH-REOHCLBHSA-N	-3	3	171.045	-2.012	10	30		AAEEHL
O=C([O-])CCNC(=O)CC(=O)N[O-]	13741605	169337979	/nfs/dbraw/zinc/33/79/79/169337979.db2.gz	NZOCXOGCRVPZTO-UHFFFAOYSA-N	-2	3	190.155	-1.527	10	30		AAEEHL
O=C([O-])CNCC(=O)N[O-]	104630845	169341341	/nfs/dbraw/zinc/34/13/41/169341341.db2.gz	KJEWGORHWAZNJH-UHFFFAOYSA-N	-2	3	148.118	-1.834	10	30		AAEEHL
O=C1[C@@H](P(=O)([O-])[O-])C[C@H](O)N1[O-]	13369277	169392520	/nfs/dbraw/zinc/39/25/20/169392520.db2.gz	CGWBGDOPBYWJKZ-HRFVKAFMSA-N	-3	3	197.083	-1.527	10	30	in-vitro	AAEEHL
O=C1[C@@H](P(=O)([O-])[O-])C[C@@H](O)N1[O-]	13369274	169392649	/nfs/dbraw/zinc/39/26/49/169392649.db2.gz	CGWBGDOPBYWJKZ-STHAYSLISA-N	-3	3	197.083	-1.527	10	30		AAEEHL
O=C1[C@H](P(=O)([O-])[O-])C[C@@H](O)N1[O-]	13369276	169393311	/nfs/dbraw/zinc/39/33/11/169393311.db2.gz	CGWBGDOPBYWJKZ-PWNYCUMCSA-N	-3	3	197.083	-1.527	10	30		AAEEHL
O=C1[C@H](P(=O)([O-])[O-])C[C@H](O)N1[O-]	13369279	169393691	/nfs/dbraw/zinc/39/36/91/169393691.db2.gz	CGWBGDOPBYWJKZ-GBXIJSLDSA-N	-3	3	197.083	-1.527	10	30		AAEEHL
O=C([O-])CC(=O)N[O-]	5614302	171017512	/nfs/dbraw/zinc/01/75/12/171017512.db2.gz	PEBQKUZHEMGMIN-UHFFFAOYSA-N	-2	3	119.076	-1.034	10	30		AAEEHL
O=C(Cn1[n-]c(=O)ccc1=O)N[O-]	306555007	345430874	/nfs/dbraw/zinc/43/08/74/345430874.db2.gz	KWFOZRIFGXUBPV-UHFFFAOYSA-N	-2	3	185.139	-1.958	10	30		AAEEHL
CN1C(=N)C(=N[O-])C(=O)N=C1[O-]	100061997	375389790	/nfs/dbraw/zinc/38/97/90/375389790.db2.gz	FXTBDNVUTFHTTK-RVAAGHQGSA-N	-2	3	170.128	-1.025	10	30		AAEEHL
O=C1[N-]C(=O)C(=N\O)/C(=N\[O-])N1	100469331	573805089	/nfs/dbraw/zinc/80/50/89/573805089.db2.gz	RJIMDDRYTGEUMA-XFSBKJJWSA-N	-2	3	172.100	-1.556	10	30		AAEEHL
O=C([O-])C1C[C@@H](O)C(=O)C([O-])=C1F	39168806	571906402	/nfs/dbraw/zinc/90/64/02/571906402.db2.gz	FJMFELGNOOKYMJ-WUJLRWPWSA-N	-2	3	190.126	-1.011	10	30		AAEEHL
N[C@@H](C(=O)[O-])[C@@H](O)C(=O)N[O-]	34499080	574014409	/nfs/dbraw/zinc/01/44/09/574014409.db2.gz	MLDGCMOCZJFBMR-JCYAYHJZSA-N	-2	3	164.117	-2.735	10	30		AAEEHL
C#CCO[N-]C(=O)CCc1nnn[n-]1	1332130334	1170297497	/nfs/dbraw/zinc/29/74/97/1170297497.db2.gz	HSORSCSNZBIQFY-UHFFFAOYSA-N	-2	3	195.182	-1.187	10	30		AAEEHL