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@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[O-]	50027157	574414919	/nfs/dbraw/zinc/41/49/19/574414919.db2.gz	VPZKQTYZIVOJDV-WDCZJNDASA-N	-1	1	190.199	-1.716	40	0	endogenous,in-vitro	AAABMM
Cc1nnc2nc(O)[n-]n2c1=O	38700891	343190051	/nfs/dbraw/zinc/19/00/51/343190051.db2.gz	KGRPUGLHSQPBIO-UHFFFAOYSA-N	-1	1	167.128	-1.173	40	0		AAABMM
C=c1[n-]c(=O)c(=C)[nH]c1=O	1562955	166226488	/nfs/dbraw/zinc/22/64/88/166226488.db2.gz	UKQPHICLKVWLEU-UHFFFAOYSA-N	-1	1	138.126	-2.116	40	0		AAABMM
CC(=O)N1CCNC[C@@H]1C(=O)[O-]	79438259	166260475	/nfs/dbraw/zinc/26/04/75/166260475.db2.gz	JLNXZGYKTACSKV-ZCFIWIBFSA-N	-1	1	172.184	-1.109	40	0		AAABMM
CC(=O)N1CCNC[C@H]1C(=O)[O-]	79438261	166260800	/nfs/dbraw/zinc/26/08/00/166260800.db2.gz	JLNXZGYKTACSKV-LURJTMIESA-N	-1	1	172.184	-1.109	40	0		AAABMM
CC(=O)N1CCN[C@@H](C(=O)[O-])C1	79438265	166263414	/nfs/dbraw/zinc/26/34/14/166263414.db2.gz	AYNXPULKEOGGDU-ZCFIWIBFSA-N	-1	1	172.184	-1.109	40	0		AAABMM
CC(=O)N1CCN[C@H](C(=O)[O-])C1	79438262	166264158	/nfs/dbraw/zinc/26/41/58/166264158.db2.gz	AYNXPULKEOGGDU-LURJTMIESA-N	-1	1	172.184	-1.109	40	0		AAABMM
CC(=O)Oc1c[nH]c(=O)[n-]c1=O	1566431	166293096	/nfs/dbraw/zinc/29/30/96/166293096.db2.gz	DSIXOYBJKMTFMC-UHFFFAOYSA-N	-1	1	170.124	-1.012	40	0		AAABMM
CNc1[nH]c(=O)[n-]c(=O)c1NC=O	967255	168062959	/nfs/dbraw/zinc/06/29/59/168062959.db2.gz	YSGNSOWSYVUOMN-UHFFFAOYSA-N	-1	1	184.155	-1.327	40	0		AAABMM
COC(=O)c1[n-]nnc1CC(N)=O	5462261	168137108	/nfs/dbraw/zinc/13/71/08/168137108.db2.gz	ULFKDFFBPOOMML-UHFFFAOYSA-N	-1	1	184.155	-1.381	40	0		AAABMM
COC(=O)c1nn[n-]c1CC(N)=O	5462261	168137109	/nfs/dbraw/zinc/13/71/09/168137109.db2.gz	ULFKDFFBPOOMML-UHFFFAOYSA-N	-1	1	184.155	-1.381	40	0		AAABMM
COC(=O)c1n[n-]nc1CC(N)=O	5462261	168137113	/nfs/dbraw/zinc/13/71/13/168137113.db2.gz	ULFKDFFBPOOMML-UHFFFAOYSA-N	-1	1	184.155	-1.381	40	0		AAABMM
CS(=O)(=O)[C@@H]1C[C@@]1(N)C(=O)[O-]	217960871	168293316	/nfs/dbraw/zinc/29/33/16/168293316.db2.gz	MSBODWJZIXNFDA-WUJLRWPWSA-N	-1	1	179.197	-1.415	40	0		AAABMM
CS(=O)(=O)[N-]c1nc(N)n[nH]1	225971883	168294199	/nfs/dbraw/zinc/29/41/99/168294199.db2.gz	CDIBDKKGBAFTQZ-UHFFFAOYSA-N	-1	1	177.189	-1.242	40	0		AAABMM
CS(=O)(=O)[C@@H]1C[C@]1(N)C(=O)[O-]	217961028	168294492	/nfs/dbraw/zinc/29/44/92/168294492.db2.gz	MSBODWJZIXNFDA-NQXXGFSBSA-N	-1	1	179.197	-1.415	40	0		AAABMM
CS(=O)(=O)[C@H]1C[C@]1(N)C(=O)[O-]	217961107	168295303	/nfs/dbraw/zinc/29/53/03/168295303.db2.gz	MSBODWJZIXNFDA-WVZVXSGGSA-N	-1	1	179.197	-1.415	40	0		AAABMM
CS(=O)(=O)[C@H]1C[C@@]1(N)C(=O)[O-]	217960945	168295319	/nfs/dbraw/zinc/29/53/19/168295319.db2.gz	MSBODWJZIXNFDA-UCORVYFPSA-N	-1	1	179.197	-1.415	40	0		AAABMM
C[C@@H](O)[C@H](N)C(=O)NCC(=O)[O-]	2391067	168399627	/nfs/dbraw/zinc/39/96/27/168399627.db2.gz	BIYXEUAFGLTAEM-WUJLRWPWSA-N	-1	1	176.172	-2.105	40	0	endogenous,in-man	AAABMM
Cn1c(=O)[nH]c(=O)c2[n-]c(=O)[nH]c21	2034481	169028851	/nfs/dbraw/zinc/02/88/51/169028851.db2.gz	ODCYDGXXCHTFIR-UHFFFAOYSA-N	-1	1	182.139	-1.345	40	0	endogenous,world	AAABMM
Cn1c(=O)[nH]c(=O)c2[n-]c(=O)cnc21	402066	169029305	/nfs/dbraw/zinc/02/93/05/169029305.db2.gz	LZCOBTLZNBLUIK-UHFFFAOYSA-N	-1	1	194.150	-1.690	40	0		AAABMM
Cn1c(=O)cc([O-])[nH]c1=O	104101045	169034582	/nfs/dbraw/zinc/03/45/82/169034582.db2.gz	HUMSUAIRAJXARC-UHFFFAOYSA-N	-1	1	142.114	-1.221	40	0		AAABMM
Cn1c(=O)[nH]c2c([n-]c(=O)n2C)c1=O	2584392	169034601	/nfs/dbraw/zinc/03/46/01/169034601.db2.gz	UARKDOLETOEBCU-UHFFFAOYSA-N	-1	1	196.166	-1.334	40	0	endogenous,world	AAABMM
Cn1c(=O)[n-]c(=O)c2c1ncc[n+]2[O-]	253512448	169034999	/nfs/dbraw/zinc/03/49/99/169034999.db2.gz	SYZJXHVGSLUJGZ-UHFFFAOYSA-N	-1	1	194.150	-1.333	40	0		AAABMM
NC(N)=NOCC(=O)[O-]	1600800	169139857	/nfs/dbraw/zinc/13/98/57/169139857.db2.gz	OPLUJWAPWQRITI-UHFFFAOYSA-N	-1	1	133.107	-1.514	40	0		AAABMM
NC(=O)NC(=O)C[P@](=O)([O-])O	19203306	169157015	/nfs/dbraw/zinc/15/70/15/169157015.db2.gz	XXWVOUVNMQRIIA-UHFFFAOYSA-N	-1	1	182.072	-1.641	40	0		AAABMM
Nc1nc2c(c(=O)[n-]1)NCC(=O)N2	43193695	169171494	/nfs/dbraw/zinc/17/14/94/169171494.db2.gz	CMOXKYQQTMHEHE-IMJSIDKUSA-N	-1	1	181.155	-2.674	40	0		AAABMM
NOCC[NH+](CC(=O)[O-])CC(=O)[O-]	2379100	169239946	/nfs/dbraw/zinc/23/99/46/169239946.db2.gz	WCZMNYCRLMMYAM-UHFFFAOYSA-N	-1	1	192.171	-1.652	40	0	in-vitro	AAABMM
N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)[O-]	2556659	169244976	/nfs/dbraw/zinc/24/49/76/169244976.db2.gz	XZKQVQKUZMAADP-IMJSIDKUSA-N	-1	1	192.171	-3.132	40	0	endogenous,in-man	AAABMM
N[C@@H](CS(N)(=O)=O)C(=O)[O-]	5411208	169245996	/nfs/dbraw/zinc/24/59/96/169245996.db2.gz	WDOCIKSRUBWQFT-REOHCLBHSA-N	-1	1	168.174	-2.313	40	0	in-vitro	AAABMM
Nc1c(O)[nH]c(=O)[n-]c1=S	2043070	169249059	/nfs/dbraw/zinc/24/90/59/169249059.db2.gz	VPEFFZBZEHLUKT-PVQJCKRUSA-N	-1	1	159.170	-1.520	40	0	in-vitro	AAABMM
N[C@H](C(=O)[O-])[C@H]1ON=C(Cl)[C@@H]1O	100305210	169262584	/nfs/dbraw/zinc/26/25/84/169262584.db2.gz	KUYDILDQEMQBKJ-ZVHKOUPVSA-N	-1	1	194.574	-1.290	40	0	in-vitro	AAABMM
N[C@H](C(=O)[O-])[C@@H]1ON=C(Cl)[C@@H]1O	100305207	169262875	/nfs/dbraw/zinc/26/28/75/169262875.db2.gz	KUYDILDQEMQBKJ-MGGFGJSXSA-N	-1	1	194.574	-1.290	40	0	in-vitro	AAABMM
N[C@H](C(=O)[O-])[C@H]1ON=C(Cl)[C@H]1O	6072510	169262904	/nfs/dbraw/zinc/26/29/04/169262904.db2.gz	KUYDILDQEMQBKJ-XZIMBLGRSA-N	-1	1	194.574	-1.290	40	0	in-vitro	AAABMM
N[C@H](CO)C(=O)NCC(=O)[O-]	2022602	169265084	/nfs/dbraw/zinc/26/50/84/169265084.db2.gz	WOUIMBGNEUWXQG-GSVOUGTGSA-N	-1	1	162.145	-2.493	40	0	endogenous,in-man	AAABMM
N[C@H](CS(N)(=O)=O)C(=O)[O-]	4972904	169268735	/nfs/dbraw/zinc/26/87/35/169268735.db2.gz	WDOCIKSRUBWQFT-UWTATZPHSA-N	-1	1	168.174	-2.313	40	0	in-vitro	AAABMM
Nc1c(O)[nH]c(=O)[n-]c1=S	1683502	169269110	/nfs/dbraw/zinc/26/91/10/169269110.db2.gz	VPEFFZBZEHLUKT-SFOWXEAESA-N	-1	1	159.170	-1.520	40	0	in-vitro	AAABMM
Nc1n[n-]c(=O)c(=O)n1N	38700922	169303881	/nfs/dbraw/zinc/30/38/81/169303881.db2.gz	UQYGXJDOOYFKRL-UHFFFAOYSA-N	-1	1	143.106	-2.772	40	0		AAABMM
Nc1nc2c(c(=O)[n-]1)N[C@H](O)N2	39132896	169304526	/nfs/dbraw/zinc/30/45/26/169304526.db2.gz	PQCYNJFGLQGFKP-YFKPBYRVSA-N	-1	1	169.144	-1.535	40	0	in-vitro	AAABMM
Nc1nc2c(c(=O)[n-]1)N[C@@H](O)N2	39132895	169304903	/nfs/dbraw/zinc/30/49/03/169304903.db2.gz	PQCYNJFGLQGFKP-RXMQYKEDSA-N	-1	1	169.144	-1.535	40	0	in-vitro	AAABMM
Nc1[nH]c(=O)nc2[n-]c(=O)[nH]c12	95617504	169304918	/nfs/dbraw/zinc/30/49/18/169304918.db2.gz	XFBOJHLYDJZYSP-UHFFFAOYSA-N	-1	1	167.128	-1.478	40	0	endogenous,in-man	AAABMM
Nc1nc2c(c(=O)[n-]1)CC(=O)N2	18204232	169306603	/nfs/dbraw/zinc/30/66/03/169306603.db2.gz	FPTWSHFGZQYMSC-UHFFFAOYSA-N	-1	1	166.140	-1.153	40	0		AAABMM
Nc1n[n-]c(S(=O)(=O)CCO)n1	85343336	169306667	/nfs/dbraw/zinc/30/66/67/169306667.db2.gz	ZZOXUEDLJIEPOH-UHFFFAOYSA-N	-1	1	192.200	-1.847	40	0		AAABMM
Nc1nc(S(=O)(=O)CCO)n[n-]1	85343336	169306668	/nfs/dbraw/zinc/30/66/68/169306668.db2.gz	ZZOXUEDLJIEPOH-UHFFFAOYSA-N	-1	1	192.200	-1.847	40	0		AAABMM
Nc1nc2c(=O)[nH]c(=O)[n-]c2c(=O)[nH]1	4878845	169306940	/nfs/dbraw/zinc/30/69/40/169306940.db2.gz	SWGXUPWNENQSSE-UHFFFAOYSA-N	-1	1	195.138	-1.706	40	0		AAABMM
Nc1nc2c(c(=O)[n-]1)CNC2=O	8617482	169306989	/nfs/dbraw/zinc/30/69/89/169306989.db2.gz	BYFPJRGDCJUKTC-UHFFFAOYSA-N	-1	1	166.140	-1.405	40	0		AAABMM
Nn1c(=S)[nH][n-]c(=O)c1=O	100672435	169313167	/nfs/dbraw/zinc/31/31/67/169313167.db2.gz	RYLAMFSFALAUGF-UHFFFAOYSA-N	-1	1	160.158	-1.654	40	0		AAABMM
Nn1cc(F)c(=O)[n-]c1=O	39398416	169313379	/nfs/dbraw/zinc/31/33/79/169313379.db2.gz	KTOGREPWYGSSKH-UHFFFAOYSA-N	-1	1	145.093	-1.611	40	0		AAABMM
O=C1[N-]C(=O)[C@@H](NC(=O)NCO)N1	5052934	169329472	/nfs/dbraw/zinc/32/94/72/169329472.db2.gz	ZEFRYZKHIDTYJM-REOHCLBHSA-N	-1	1	188.143	-2.599	40	0		AAABMM
O=C1[N-]C(=O)[C@H](NC(=O)NCO)N1	1726062	169329489	/nfs/dbraw/zinc/32/94/89/169329489.db2.gz	ZEFRYZKHIDTYJM-UWTATZPHSA-N	-1	1	188.143	-2.599	40	0		AAABMM
O=C([O-])/C=C1/NC(=O)NC1=O	100077361	169335251	/nfs/dbraw/zinc/33/52/51/169335251.db2.gz	DOIVUUCRTWRYDG-OWOJBTEDSA-N	-1	1	156.097	-1.206	40	0		AAABMM
O=C([O-])/C=C1\NC(=O)NC1=O	16968611	169335312	/nfs/dbraw/zinc/33/53/12/169335312.db2.gz	DOIVUUCRTWRYDG-UPHRSURJSA-N	-1	1	156.097	-1.206	40	0		AAABMM
O=C([O-])[C@@H]1CN[C@@H](C(=O)[O-])C[NH2+]1	37263060	169349007	/nfs/dbraw/zinc/34/90/07/169349007.db2.gz	FBYDNPVPBDAFFV-ZXZARUISSA-N	-1	1	174.156	-1.914	40	0		AAABMM
O=c1cc([O-])nc(N2CCOCC2)[nH]1	100028592	169368769	/nfs/dbraw/zinc/36/87/69/169368769.db2.gz	QKALNAZQIMFQEC-UHFFFAOYSA-N	-1	1	197.194	-1.279	40	0		AAABMM
O=C1N[C@@H](O)n2c(=O)[n-]c(=O)n21	1619978	169388360	/nfs/dbraw/zinc/38/83/60/169388360.db2.gz	KPLHEIHNRIXGJW-PVQJCKRUSA-N	-1	1	172.100	-2.642	40	0		AAABMM
O=C1N[C@H](O)n2c(=O)[n-]c(=O)n21	5885539	169389358	/nfs/dbraw/zinc/38/93/58/169389358.db2.gz	KPLHEIHNRIXGJW-SFOWXEAESA-N	-1	1	172.100	-2.642	40	0		AAABMM
O=CN1CCN(CC(=O)[O-])CC1	9873810	169398964	/nfs/dbraw/zinc/39/89/64/169398964.db2.gz	UGNOIWFVAQOYNN-UHFFFAOYSA-N	-1	1	172.184	-1.155	40	0		AAABMM
Nc1[nH]c(=O)[n-]c(=O)c1NC=O	14982064	171029091	/nfs/dbraw/zinc/02/90/91/171029091.db2.gz	RXFCLTUTLJGYOC-UHFFFAOYSA-N	-1	1	170.128	-1.786	40	0		AAABMM
Nc1nc2c(c(=O)[n-]1)NCC(=O)N2	43193697	171087492	/nfs/dbraw/zinc/08/74/92/171087492.db2.gz	CMOXKYQQTMHEHE-IUYQGCFVSA-N	-1	1	181.155	-2.674	40	0		AAABMM
Nc1nc2c(c(=O)[n-]1)NCC(=O)N2	43193694	171087688	/nfs/dbraw/zinc/08/76/88/171087688.db2.gz	CMOXKYQQTMHEHE-DMTCNVIQSA-N	-1	1	181.155	-2.674	40	0		AAABMM
Nc1nc2c(c(=O)[n-]1)NCC(=O)N2	43193696	171087727	/nfs/dbraw/zinc/08/77/27/171087727.db2.gz	CMOXKYQQTMHEHE-QWWZWVQMSA-N	-1	1	181.155	-2.674	40	0		AAABMM
NC(=O)C1N=C[N-]C(=O)C1=O	95635347	171136564	/nfs/dbraw/zinc/13/65/64/171136564.db2.gz	UAMMIALSNIFKRY-UHFFFAOYSA-N	-1	1	155.113	-1.426	40	0	in-vitro	AAABMM
O=c1[nH]c([O-])nn2c(=S)[nH]nc12	101647179	171145945	/nfs/dbraw/zinc/14/59/45/171145945.db2.gz	GRHGCSLJUYTRES-UHFFFAOYSA-N	-1	1	185.168	-1.605	40	0		AAABMM
CC(=O)Nc1c(N)[nH]c(=O)[n-]c1=O	967237	342942434	/nfs/dbraw/zinc/94/24/34/342942434.db2.gz	RJTOYKGWZKBHLX-UHFFFAOYSA-N	-1	1	184.155	-1.396	40	0		AAABMM
Cc1nc2c(=O)[nH]c(=O)[n-]c2c(=O)[nH]1	1597927	342950461	/nfs/dbraw/zinc/95/04/61/342950461.db2.gz	SYMCGYINJBVWKB-UHFFFAOYSA-N	-1	1	194.150	-1.392	40	0		AAABMM
CC1(CCO)C(=O)[N-]C(=O)NC1=O	1752132	342963752	/nfs/dbraw/zinc/96/37/52/342963752.db2.gz	BROMZOCIFONCMH-UHFFFAOYSA-N	-1	1	186.167	-1.259	40	0		AAABMM
Cc1nc2c(=O)[n-]c(=O)[nH]c2[nH]c1=O	16990075	343045474	/nfs/dbraw/zinc/04/54/74/343045474.db2.gz	NMWYCWAMYCGUSA-UHFFFAOYSA-N	-1	1	194.150	-1.028	40	0		AAABMM
CNC(=O)NC(=O)C[P@](=O)([O-])O	19203309	343051909	/nfs/dbraw/zinc/05/19/09/343051909.db2.gz	KJUROXNSJSAGCL-UHFFFAOYSA-N	-1	1	196.099	-1.380	40	0		AAABMM
C[C@@]1(N)C(=O)[N-]C(=O)NC1=O	31672095	343093577	/nfs/dbraw/zinc/09/35/77/343093577.db2.gz	BILUBFWWLNYLQW-UHFFFAOYSA-N	-1	1	157.129	-1.726	40	0		AAABMM
Cn1c([O-])c([N+](=O)[O-])c(N)nc1=O	90367217	343675096	/nfs/dbraw/zinc/67/50/96/343675096.db2.gz	FUBBPENXWPPRNF-UHFFFAOYSA-N	-1	1	186.127	-1.436	40	0		AAABMM
Cn1c(=O)[n-]c(N)c([N+](=O)[O-])c1=O	90367217	343675097	/nfs/dbraw/zinc/67/50/97/343675097.db2.gz	FUBBPENXWPPRNF-UHFFFAOYSA-N	-1	1	186.127	-1.436	40	0		AAABMM
CC1=NC(C(N)=O)C(=O)C(=O)[N-]1	95635356	343684911	/nfs/dbraw/zinc/68/49/11/343684911.db2.gz	XGFVFFVDFVBTHS-UHFFFAOYSA-N	-1	1	169.140	-1.117	40	0	in-vitro	AAABMM
CCn1c(=O)[nH]c2[nH]c(=O)[n-]c(=O)c21	204337001	344369342	/nfs/dbraw/zinc/36/93/42/344369342.db2.gz	WQALDIIIHBQFMR-UHFFFAOYSA-N	-1	1	196.166	-1.274	40	0		AAABMM
CC(C)([C@H](N)C(=O)[O-])[C@H]([NH3+])C(=O)[O-]	1694469	351294692	/nfs/dbraw/zinc/29/46/92/351294692.db2.gz	XLAAOMONPOJJCA-QWWZWVQMSA-N	-1	1	190.199	-1.164	40	0		AAABMM
CC(C)([C@H]([NH3+])C(=O)[O-])[C@@H](N)C(=O)[O-]	1694470	351294812	/nfs/dbraw/zinc/29/48/12/351294812.db2.gz	XLAAOMONPOJJCA-ZXZARUISSA-N	-1	1	190.199	-1.164	40	0		AAABMM
CC(C)([C@H](N)C(=O)[O-])[C@@H]([NH3+])C(=O)[O-]	1694470	351294816	/nfs/dbraw/zinc/29/48/16/351294816.db2.gz	XLAAOMONPOJJCA-ZXZARUISSA-N	-1	1	190.199	-1.164	40	0		AAABMM
CC(C)([C@@H](N)C(=O)[O-])[C@@H]([NH3+])C(=O)[O-]	1694472	351295086	/nfs/dbraw/zinc/29/50/86/351295086.db2.gz	XLAAOMONPOJJCA-IMJSIDKUSA-N	-1	1	190.199	-1.164	40	0		AAABMM
O=[P@@]([O-])(O)CC[C@H](O)CO	1731973	351298671	/nfs/dbraw/zinc/29/86/71/351298671.db2.gz	ZUCRMPBYWBAFDW-BYPYZUCNSA-N	-1	1	170.101	-1.093	40	0	in-vitro	AAABMM
OC(O)c1nnc(C(O)O)[n-]1	3132311	351316873	/nfs/dbraw/zinc/31/68/73/351316873.db2.gz	UVVXFQZXKUEDSI-UHFFFAOYSA-N	-1	1	161.117	-2.229	40	0		AAABMM
OC(O)c1n[n-]c(C(O)O)n1	3132311	351316876	/nfs/dbraw/zinc/31/68/76/351316876.db2.gz	UVVXFQZXKUEDSI-UHFFFAOYSA-N	-1	1	161.117	-2.229	40	0		AAABMM
OC[C@H]1O[C@H]2[N-]C(=S)O[C@@H]2[C@@H]1O	5830089	351347239	/nfs/dbraw/zinc/34/72/39/351347239.db2.gz	YYLRCLKRHHPCAC-TXICZTDVSA-N	-1	1	191.208	-1.662	40	0		AAABMM
OC[C@@H]1O[C@H]2[N-]C(=S)O[C@@H]2[C@@H]1O	5830453	351347280	/nfs/dbraw/zinc/34/72/80/351347280.db2.gz	YYLRCLKRHHPCAC-NRXMZTRTSA-N	-1	1	191.208	-1.662	40	0		AAABMM
O=[P@@]([O-])(O)CC[C@@H](O)CO	5828862	351347304	/nfs/dbraw/zinc/34/73/04/351347304.db2.gz	ZUCRMPBYWBAFDW-SCSAIBSYSA-N	-1	1	170.101	-1.093	40	0	in-vitro	AAABMM
OC[C@H]1O[C@H]2[N-]C(=S)O[C@@H]2[C@H]1O	5829894	351347674	/nfs/dbraw/zinc/34/76/74/351347674.db2.gz	YYLRCLKRHHPCAC-KKQCNMDGSA-N	-1	1	191.208	-1.662	40	0		AAABMM
OC[C@@H]1O[C@H]2[N-]C(=S)O[C@@H]2[C@H]1O	5830396	351347731	/nfs/dbraw/zinc/34/77/31/351347731.db2.gz	YYLRCLKRHHPCAC-QMKXCQHVSA-N	-1	1	191.208	-1.662	40	0		AAABMM
O=c1ncc(=O)[nH][n-]1	8652474	351356244	/nfs/dbraw/zinc/35/62/44/351356244.db2.gz	MCKCYAAXZPKZQD-UHFFFAOYSA-N	-1	1	113.076	-1.542	40	0		AAABMM
C[C@@H](O)[C@H](O)[P@](=O)([O-])O	38788811	351483138	/nfs/dbraw/zinc/48/31/38/351483138.db2.gz	MXMXXUIOCREOTJ-PWNYCUMCSA-N	-1	1	156.074	-1.137	40	0	in-vitro	AAABMM
CCS(=O)(=O)[C@@H]1C[C@@]1(N)C(=O)[O-]	217970520	351789742	/nfs/dbraw/zinc/78/97/42/351789742.db2.gz	XQQCLZAONSSXKY-XINAWCOVSA-N	-1	1	193.224	-1.025	40	0		AAABMM
CCS(=O)(=O)[C@H]1C[C@]1(N)C(=O)[O-]	217970727	351789818	/nfs/dbraw/zinc/78/98/18/351789818.db2.gz	XQQCLZAONSSXKY-UJURSFKZSA-N	-1	1	193.224	-1.025	40	0		AAABMM
CCS(=O)(=O)[C@@H]1C[C@]1(N)C(=O)[O-]	217970665	351789846	/nfs/dbraw/zinc/78/98/46/351789846.db2.gz	XQQCLZAONSSXKY-INEUFUBQSA-N	-1	1	193.224	-1.025	40	0		AAABMM
CCS(=O)(=O)[C@H]1C[C@@]1(N)C(=O)[O-]	217970592	351789961	/nfs/dbraw/zinc/78/99/61/351789961.db2.gz	XQQCLZAONSSXKY-NJGYIYPDSA-N	-1	1	193.224	-1.025	40	0		AAABMM
O=CNc1nnn[n-]1	6691138	1423231405	/nfs/dbraw/zinc/23/14/05/1423231405.db2.gz	QDMPKKFNRFFSNK-UHFFFAOYSA-N	-1	1	113.080	-1.232	40	0		AAABMM
c1nnn(Cc2nn[n-]n2)n1	95185826	1423508128	/nfs/dbraw/zinc/50/81/28/1423508128.db2.gz	DLBVJTNBPVDHKG-UHFFFAOYSA-N	-1	1	152.121	-1.766	40	0		AAABMM
OC[C@H](O)[C@H](O)[C@H](O)c1nnn[n-]1	5812663	1423663301	/nfs/dbraw/zinc/66/33/01/1423663301.db2.gz	AQAONKSLRDMVDP-HZLVTQRSSA-N	-1	1	190.159	-3.053	40	0		AAABMM
CNC(=O)Nc1nn[n-]n1	6452351	1424002193	/nfs/dbraw/zinc/00/21/93/1424002193.db2.gz	MLAUTFNMWNFUKA-UHFFFAOYSA-N	-1	1	142.122	-1.049	40	0		AAABMM
OC[C@@H](O)[C@H](O)[C@H](O)c1nnn[n-]1	5812665	1424259926	/nfs/dbraw/zinc/25/99/26/1424259926.db2.gz	AQAONKSLRDMVDP-UZBSEBFBSA-N	-1	1	190.159	-3.053	40	0		AAABMM
O=c1cc(-c2nnn[n-]2)[nH]c(=O)[nH]1	1682349	1424379237	/nfs/dbraw/zinc/37/92/37/1424379237.db2.gz	IQZGDJYDPKSVSY-UHFFFAOYSA-N	-1	1	180.127	-1.757	40	0		AAABMM
OC[C@@H](O)[C@@H](O)[C@H](O)c1nnn[n-]1	5812668	1424429612	/nfs/dbraw/zinc/42/96/12/1424429612.db2.gz	AQAONKSLRDMVDP-JJYYJPOSSA-N	-1	1	190.159	-3.053	40	0		AAABMM
CC(=O)NCc1nnn[n-]1	2578063	1424683320	/nfs/dbraw/zinc/68/33/20/1424683320.db2.gz	IWXUPAJHLLZSST-UHFFFAOYSA-N	-1	1	141.134	-1.164	40	0		AAABMM
OC[C@H](O)[C@@H](O)[C@H](O)c1nnn[n-]1	5812667	1424829984	/nfs/dbraw/zinc/82/99/84/1424829984.db2.gz	AQAONKSLRDMVDP-NUNKFHFFSA-N	-1	1	190.159	-3.053	40	0		AAABMM