smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)C[C@H](N2CCC(C(N)=O)CC2)C1=O	ZINC000000181384	342679399	/nfs/dbraw/zinc/67/93/99/342679399.db2.gz	LTANHDXVPSDNFV-QMMMGPOBSA-N	0	1	239.275	-1.059	50	0		BAAAMN
Cn1c2nc3n(c2c(=O)n(C)c1=O)C=CNN3	ZINC000000285928	342682388	/nfs/dbraw/zinc/68/23/88/342682388.db2.gz	HMJWOJPOTFOLOB-UHFFFAOYSA-N	0	1	234.219	-1.155	50	0		BAAAMN
CCn1c2c([nH]c1=NN)n(C)c(=O)n(C)c2=O	ZINC000000287653	172146069	/nfs/dbraw/zinc/14/60/69/172146069.db2.gz	JOGGRFOGQUVUKU-UHFFFAOYSA-N	0	1	238.251	-1.261	50	0		BAAAMN
CN(C)CCn1c2ncn(C)c2c(=O)[nH]c1=O	ZINC000000485643	385387607	/nfs/dbraw/zinc/38/76/07/385387607.db2.gz	JQRIIMDURFVJHB-UHFFFAOYSA-N	0	1	237.263	-1.015	50	0		BAAAMN
CN(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C	ZINC000000529697	346980987	/nfs/dbraw/zinc/98/09/87/346980987.db2.gz	NBJQTXVHLHBNBY-UHFFFAOYSA-N	0	1	237.263	-1.047	50	0		BAAAMN
Cn1c2[nH]c(=NN)n(CCO)c2c(=O)[nH]c1=O	ZINC000001498437	355873290	/nfs/dbraw/zinc/87/32/90/355873290.db2.gz	BQGKXOGOKOTKLV-UHFFFAOYSA-N	0	1	240.223	-2.299	50	0		BAAAMN
C[C@H](NC(=O)CNC(=O)CN)C(N)=O	ZINC000001579627	342787670	/nfs/dbraw/zinc/78/76/70/342787670.db2.gz	GQJZMLRJKRLGLM-BYPYZUCNSA-N	0	1	202.214	-2.949	50	0		BAAAMN
[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000001589437	342704472	/nfs/dbraw/zinc/70/44/72/342704472.db2.gz	KRBMQYPTDYSENE-BQBZGAKWSA-N	0	1	242.235	-2.159	50	0	endogenous,in-man	BAAAMN
COC(=O)CNC(=O)CNC(=O)CN	ZINC000001708444	342710402	/nfs/dbraw/zinc/71/04/02/342710402.db2.gz	DUZYSUKYVJGUBC-UHFFFAOYSA-N	0	1	203.198	-2.650	50	0		BAAAMN
OC[C@@H]1O[C@](O)(CN2CCCCC2)[C@H](O)[C@@H]1O	ZINC000001719118	643179191	/nfs/dbraw/zinc/17/91/91/643179191.db2.gz	BVMWEJIZXVVALO-LNFKQOIKSA-N	0	1	247.291	-1.726	50	0		BAAAMN
O=S1(=O)C[C@H](O)[C@@H](NCCCO)C1	ZINC000001771816	342712447	/nfs/dbraw/zinc/71/24/47/342712447.db2.gz	UVQDNFWQAJOWAG-BQBZGAKWSA-N	0	1	209.267	-1.884	50	0		BAAAMN
O=S1(=O)C[C@H](NCCCO)[C@H](O)C1	ZINC000001771817	342712459	/nfs/dbraw/zinc/71/24/59/342712459.db2.gz	UVQDNFWQAJOWAG-NKWVEPMBSA-N	0	1	209.267	-1.884	50	0		BAAAMN
NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O	ZINC000002036139	181353982	/nfs/dbraw/zinc/35/39/82/181353982.db2.gz	VJXDBZDWOCSPNM-VIFPVBQESA-N	0	1	237.259	-1.137	50	0		BAAAMN
[NH3+]CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000002040854	181367733	/nfs/dbraw/zinc/36/77/33/181367733.db2.gz	CQOVPNPJLQNMDC-ZETCQYMHSA-N	0	1	226.236	-1.130	50	0	endogenous,world	BAAAMN
C[NH+]1CCN(NC(=O)/C=C/C(=O)[O-])CC1	ZINC000002086385	173091148	/nfs/dbraw/zinc/09/11/48/173091148.db2.gz	JEXOQMKLSSJHCO-NSCUHMNNSA-N	0	1	213.237	-1.094	50	0		BAAAMN
O=C([O-])CCC(=O)N1CC[NH+](CCO)CC1	ZINC000002457182	383965835	/nfs/dbraw/zinc/96/58/35/383965835.db2.gz	NZOSAPDTJDBHFA-UHFFFAOYSA-N	0	1	230.264	-1.012	50	0		BAAAMN
C[C@H](O)[C@H](O)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1	ZINC000002539827	177014012	/nfs/dbraw/zinc/01/40/12/177014012.db2.gz	FNKQXYHWGSIFBK-FKZODXBYSA-N	0	1	241.251	-1.700	50	0	endogenous,fda	BAAAMN
CCOC(=O)CNC(=O)CNC(=O)CN	ZINC000002561025	170222572	/nfs/dbraw/zinc/22/25/72/170222572.db2.gz	ZAYKMXMHMVCLSJ-UHFFFAOYSA-N	0	1	217.225	-2.259	50	0		BAAAMN
CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(N)=O	ZINC000002561109	342724325	/nfs/dbraw/zinc/72/43/25/342724325.db2.gz	QPBAPBYYHVPJOO-BQBZGAKWSA-N	0	1	217.269	-1.678	50	0		BAAAMN
CC(C)C[C@H](NC(=O)[C@H](N)CO)C(N)=O	ZINC000002566806	342724499	/nfs/dbraw/zinc/72/44/99/342724499.db2.gz	QPBAPBYYHVPJOO-RQJHMYQMSA-N	0	1	217.269	-1.678	50	0		BAAAMN
CC(C)C[C@@H](NC(=O)[C@H](N)CO)C(N)=O	ZINC000003010507	342729505	/nfs/dbraw/zinc/72/95/05/342729505.db2.gz	QPBAPBYYHVPJOO-RNFRBKRXSA-N	0	1	217.269	-1.678	50	0		BAAAMN
CC(C)C[C@@H](NC(=O)[C@@H](N)CO)C(N)=O	ZINC000003010509	188100880	/nfs/dbraw/zinc/10/08/80/188100880.db2.gz	QPBAPBYYHVPJOO-NKWVEPMBSA-N	0	1	217.269	-1.678	50	0		BAAAMN
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	ZINC000003831131	183077173	/nfs/dbraw/zinc/07/71/73/183077173.db2.gz	IBAQFPQHRJAVAV-HSNKUXOKSA-N	0	1	207.226	-3.262	50	0		BAAAMN
NCC(=O)N1CCC[C@H]1C(=O)NCC(N)=O	ZINC000003994216	181350609	/nfs/dbraw/zinc/35/06/09/181350609.db2.gz	JWWLMJFURJYNEX-LURJTMIESA-N	0	1	228.252	-2.462	50	0		BAAAMN
[NH3+]CCO[P@](=O)([O-])OC[C@H](O)CO	ZINC000004095590	181399510	/nfs/dbraw/zinc/39/95/10/181399510.db2.gz	JZNWSCPGTDBMEW-RXMQYKEDSA-N	0	1	215.142	-1.568	50	0	in-vitro,metabolite	BAAAMN
[NH3+]CCO[P@](=O)([O-])OC[C@@H](O)CO	ZINC000004095591	181399152	/nfs/dbraw/zinc/39/91/52/181399152.db2.gz	JZNWSCPGTDBMEW-YFKPBYRVSA-N	0	1	215.142	-1.568	50	0	in-man,metabolite	BAAAMN
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000004097426	183077168	/nfs/dbraw/zinc/07/71/68/183077168.db2.gz	IBAQFPQHRJAVAV-ULAWRXDQSA-N	0	1	207.226	-3.262	50	0	fda	BAAAMN
O=S1(=O)C[C@@H](O)[C@H](NCCCO)C1	ZINC000004136195	342743047	/nfs/dbraw/zinc/74/30/47/342743047.db2.gz	UVQDNFWQAJOWAG-RNFRBKRXSA-N	0	1	209.267	-1.884	50	0		BAAAMN
O=S1(=O)C[C@H](O)[C@H](NCCCO)C1	ZINC000004136199	342743184	/nfs/dbraw/zinc/74/31/84/342743184.db2.gz	UVQDNFWQAJOWAG-RQJHMYQMSA-N	0	1	209.267	-1.884	50	0		BAAAMN
O=C(C(=O)N1CCOCC1)N1CCNCC1	ZINC000004219208	384047670	/nfs/dbraw/zinc/04/76/70/384047670.db2.gz	XHWMCHIHVJSGRA-UHFFFAOYSA-N	0	1	227.264	-1.723	50	0		BAAAMN
C[C@H](O)[C@@H](O)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1	ZINC000004228257	177007479	/nfs/dbraw/zinc/00/74/79/177007479.db2.gz	FNKQXYHWGSIFBK-RVJQKOHUSA-N	0	1	241.251	-1.700	50	0	endogenous,fda	BAAAMN
[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000004533503	181354499	/nfs/dbraw/zinc/35/44/99/181354499.db2.gz	YIWFXZNIBQBFHR-LURJTMIESA-N	0	1	212.209	-1.520	50	0	endogenous,in-man	BAAAMN
[NH3+]CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000004533504	181353405	/nfs/dbraw/zinc/35/34/05/181353405.db2.gz	YIWFXZNIBQBFHR-ZCFIWIBFSA-N	0	1	212.209	-1.520	50	0	endogenous,in-man	BAAAMN
[NH3+][C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000004533525	342748777	/nfs/dbraw/zinc/74/87/77/342748777.db2.gz	KRBMQYPTDYSENE-RQJHMYQMSA-N	0	1	242.235	-2.159	50	0	endogenous,in-man	BAAAMN
[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000004533526	342748790	/nfs/dbraw/zinc/74/87/90/342748790.db2.gz	KRBMQYPTDYSENE-NKWVEPMBSA-N	0	1	242.235	-2.159	50	0	endogenous,in-man	BAAAMN
[NH3+][C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000004533527	342748923	/nfs/dbraw/zinc/74/89/23/342748923.db2.gz	KRBMQYPTDYSENE-RNFRBKRXSA-N	0	1	242.235	-2.159	50	0	endogenous,in-man	BAAAMN
C[NH+]1CCN(C(=O)COCC(=O)[O-])CC1	ZINC000004704321	173066700	/nfs/dbraw/zinc/06/67/00/173066700.db2.gz	UQMHJYLCLDCGON-UHFFFAOYSA-N	0	1	216.237	-1.138	50	0		BAAAMN
O=S1(=O)CC[C@@H](NC[C@H](O)CO)C1	ZINC000004785977	342752246	/nfs/dbraw/zinc/75/22/46/342752246.db2.gz	OTEWYXHAMMFDLD-RQJHMYQMSA-N	0	1	209.267	-1.884	50	0		BAAAMN
O=S1(=O)CC[C@H](NC[C@H](O)CO)C1	ZINC000004785978	342752033	/nfs/dbraw/zinc/75/20/33/342752033.db2.gz	OTEWYXHAMMFDLD-BQBZGAKWSA-N	0	1	209.267	-1.884	50	0		BAAAMN
O=S1(=O)CC[C@@H](NC[C@@H](O)CO)C1	ZINC000004785979	342752216	/nfs/dbraw/zinc/75/22/16/342752216.db2.gz	OTEWYXHAMMFDLD-RNFRBKRXSA-N	0	1	209.267	-1.884	50	0		BAAAMN
O=S1(=O)CC[C@H](NC[C@@H](O)CO)C1	ZINC000004785980	342752116	/nfs/dbraw/zinc/75/21/16/342752116.db2.gz	OTEWYXHAMMFDLD-NKWVEPMBSA-N	0	1	209.267	-1.884	50	0		BAAAMN
Cn1c2nc3n(c2c(=O)[nH]c1=O)C=CNN3	ZINC000004811920	344274479	/nfs/dbraw/zinc/27/44/79/344274479.db2.gz	UNIJCZNZCZVQLB-UHFFFAOYSA-N	0	1	220.192	-1.165	50	0		BAAAMN
NC(=O)C1CCN([C@H]2CC(=O)NC2=O)CC1	ZINC000004892522	181217320	/nfs/dbraw/zinc/21/73/20/181217320.db2.gz	KWZGBALFRUJOBU-ZETCQYMHSA-N	0	1	225.248	-1.401	50	0		BAAAMN
OC[C@@H]1O[C@](O)(CN2CCCCC2)[C@@H](O)[C@@H]1O	ZINC000004896145	183132469	/nfs/dbraw/zinc/13/24/69/183132469.db2.gz	BVMWEJIZXVVALO-ZRUFSTJUSA-N	0	1	247.291	-1.726	50	0		BAAAMN
COC(=O)CNS(=O)(=O)Nc1ncccn1	ZINC000004955570	343273320	/nfs/dbraw/zinc/27/33/20/343273320.db2.gz	HSXSSORGGQMHJA-UHFFFAOYSA-N	0	1	246.248	-1.104	50	0		BAAAMN
O=C(CNc1n[nH]c(=S)[nH]c1=O)NCCO	ZINC000005009568	385454946	/nfs/dbraw/zinc/45/49/46/385454946.db2.gz	BSMTUACINZCMRS-UHFFFAOYSA-N	0	1	245.264	-1.652	50	0		BAAAMN
CC(=O)c1ncc([C@H](O)[C@@H](O)[C@H](O)CO)[nH]1	ZINC000005114222	574412418	/nfs/dbraw/zinc/41/24/18/574412418.db2.gz	CQSIXFHVGKMLGQ-CSMHCCOUSA-N	0	1	230.220	-1.640	50	0	endogenous,in-man	BAAAMN
CC(=O)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1	ZINC000005114223	384101466	/nfs/dbraw/zinc/10/14/66/384101466.db2.gz	CQSIXFHVGKMLGQ-BWZBUEFSSA-N	0	1	230.220	-1.640	50	0	in-man	BAAAMN
Cn1c(=O)c2c(O)c3nc[nH]c3nc2n(C)c1=O	ZINC000005126685	344956575	/nfs/dbraw/zinc/95/65/75/344956575.db2.gz	WLPIWAZJHDUPCX-UHFFFAOYSA-N	0	1	247.214	-1.198	50	0		BAAAMN
CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000005167384	384103227	/nfs/dbraw/zinc/10/32/27/384103227.db2.gz	GBRAQQUMMCVTAV-LXGUWJNJSA-N	0	1	204.226	-2.823	50	0	in-vitro	BAAAMN
[NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@@H]12	ZINC000005187721	342759843	/nfs/dbraw/zinc/75/98/43/342759843.db2.gz	BQIMPGFMMOZASS-FBCQKBJTSA-N	0	1	230.245	-1.440	50	0		BAAAMN
[NH3+][C@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@@H]12	ZINC000005187725	342759942	/nfs/dbraw/zinc/75/99/42/342759942.db2.gz	BQIMPGFMMOZASS-FFWSUHOLSA-N	0	1	230.245	-1.440	50	0		BAAAMN
[NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@H]12	ZINC000005187731	358420950	/nfs/dbraw/zinc/42/09/50/358420950.db2.gz	BQIMPGFMMOZASS-CLZZGJSISA-N	0	1	230.245	-1.440	50	0	in-vitro	BAAAMN
[NH3+][C@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@H]12	ZINC000005187736	342759855	/nfs/dbraw/zinc/75/98/55/342759855.db2.gz	BQIMPGFMMOZASS-MHTLYPKNSA-N	0	1	230.245	-1.440	50	0		BAAAMN
O[C@@H]1CO[C@](O)(CN2CCCCC2)[C@@H](O)[C@@H]1O	ZINC000005725583	342768706	/nfs/dbraw/zinc/76/87/06/342768706.db2.gz	AVXVAAWRBSVDPA-CHWFTXMASA-N	0	1	247.291	-1.726	50	0		BAAAMN
[NH3+]CCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000008583964	181369176	/nfs/dbraw/zinc/36/91/76/181369176.db2.gz	CQOVPNPJLQNMDC-SSDOTTSWSA-N	0	1	226.236	-1.130	50	0	world	BAAAMN
NC(=O)CNc1n[nH]c(=S)[nH]c1=O	ZINC000013545782	181238482	/nfs/dbraw/zinc/23/84/82/181238482.db2.gz	OWNGGIDXZQSTBU-UHFFFAOYSA-N	0	1	201.211	-1.237	50	0		BAAAMN
C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1	ZINC000013585233	177013961	/nfs/dbraw/zinc/01/39/61/177013961.db2.gz	FNKQXYHWGSIFBK-RPDRRWSUSA-N	0	1	241.251	-1.700	50	0	endogenous,fda	BAAAMN
COC(=O)C(O)=C(O)[C@H](O)[C@@H](O)CO	ZINC000014807401	384407561	/nfs/dbraw/zinc/40/75/61/384407561.db2.gz	KPHIBLNUVRGOGU-VPENINKCSA-N	0	1	208.166	-3.197	50	0		BAAAMN
O=[N+]([O-])N=C1N[C@H]2N=C3NON=C3N[C@H]2N1	ZINC000016382889	347171339	/nfs/dbraw/zinc/17/13/39/347171339.db2.gz	WGSCVAKZPHPRBU-XIXRPRMCSA-N	0	1	226.156	-2.771	50	0		BAAAMN
Cn1c2[nH]c(=O)nnc2c(=O)n(C)c1=O	ZINC000017283847	363064797	/nfs/dbraw/zinc/06/47/97/363064797.db2.gz	MMOSHKRLQYNTDY-UHFFFAOYSA-N	0	1	209.165	-1.872	50	0		BAAAMN
C[C@H](O)[C@@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1	ZINC000018059633	574413927	/nfs/dbraw/zinc/41/39/27/574413927.db2.gz	FNKQXYHWGSIFBK-MRKVFDINSA-N	0	1	241.251	-1.700	50	0	endogenous,world	BAAAMN
O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1	ZINC000019203136	342943464	/nfs/dbraw/zinc/94/34/64/342943464.db2.gz	JKMHFZQWWAIEOD-UHFFFAOYSA-N	0	1	238.309	-1.516	50	0	in-vitro	BAAAMN
CN(C)C(=O)[C@@H](N)CCS(C)(=O)=O	ZINC000019429847	172384419	/nfs/dbraw/zinc/38/44/19/172384419.db2.gz	GYHJUCYBQZVJKZ-LURJTMIESA-N	0	1	208.283	-1.163	50	0		BAAAMN
CN(C)C(=O)[C@H](N)CCS(C)(=O)=O	ZINC000019429848	172385185	/nfs/dbraw/zinc/38/51/85/172385185.db2.gz	GYHJUCYBQZVJKZ-ZCFIWIBFSA-N	0	1	208.283	-1.163	50	0		BAAAMN
O=C(CN1C(=O)CCC1=O)N1CCNCC1	ZINC000019432529	342948647	/nfs/dbraw/zinc/94/86/47/342948647.db2.gz	LZMOTIPBJOOGBC-UHFFFAOYSA-N	0	1	225.248	-1.433	50	0		BAAAMN
O=C(CN1CCOCC1)N1CCNCC1	ZINC000019685371	342953574	/nfs/dbraw/zinc/95/35/74/342953574.db2.gz	XIUNZPPHCCROJV-UHFFFAOYSA-N	0	1	213.281	-1.250	50	0		BAAAMN
CN1C(=O)C[C@@H](N2CCC(C(N)=O)CC2)C1=O	ZINC000019757708	342956347	/nfs/dbraw/zinc/95/63/47/342956347.db2.gz	LTANHDXVPSDNFV-MRVPVSSYSA-N	0	1	239.275	-1.059	50	0		BAAAMN
CN(C)CCN[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000019789691	384538090	/nfs/dbraw/zinc/53/80/90/384538090.db2.gz	KPDWXLQBRUHJRD-SFYZADRCSA-N	0	1	222.310	-1.705	50	0		BAAAMN
CN(C)CCN[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000019789693	384537855	/nfs/dbraw/zinc/53/78/55/384537855.db2.gz	KPDWXLQBRUHJRD-YUMQZZPRSA-N	0	1	222.310	-1.705	50	0		BAAAMN
CN(C)CCN[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000019789694	384538614	/nfs/dbraw/zinc/53/86/14/384538614.db2.gz	KPDWXLQBRUHJRD-HTQZYQBOSA-N	0	1	222.310	-1.705	50	0		BAAAMN
CN(C)CCN[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000019789696	384537023	/nfs/dbraw/zinc/53/70/23/384537023.db2.gz	KPDWXLQBRUHJRD-JGVFFNPUSA-N	0	1	222.310	-1.705	50	0		BAAAMN
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COCCN[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000019789706	174339942	/nfs/dbraw/zinc/33/99/42/174339942.db2.gz	MCKNDMCUGIAFNF-BQBZGAKWSA-N	0	1	209.267	-1.620	50	0		BAAAMN
COCCN[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000019789707	174339107	/nfs/dbraw/zinc/33/91/07/174339107.db2.gz	MCKNDMCUGIAFNF-RNFRBKRXSA-N	0	1	209.267	-1.620	50	0		BAAAMN
COCCN[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000019789708	174340344	/nfs/dbraw/zinc/34/03/44/174340344.db2.gz	MCKNDMCUGIAFNF-NKWVEPMBSA-N	0	1	209.267	-1.620	50	0		BAAAMN
CS[C@@]1(NCCN(C)C)NN=CC(=O)N1	ZINC000019794147	347356654	/nfs/dbraw/zinc/35/66/54/347356654.db2.gz	MJLUGNHOJCUFOY-MRVPVSSYSA-N	0	1	231.325	-1.183	50	0		BAAAMN
CS[C@]1(NCCN(C)C)NN=CC(=O)N1	ZINC000019794148	347356634	/nfs/dbraw/zinc/35/66/34/347356634.db2.gz	MJLUGNHOJCUFOY-QMMMGPOBSA-N	0	1	231.325	-1.183	50	0		BAAAMN
NC(=O)C1CCN([C@@H]2CC(=O)NC2=O)CC1	ZINC000019866250	181218063	/nfs/dbraw/zinc/21/80/63/181218063.db2.gz	KWZGBALFRUJOBU-SSDOTTSWSA-N	0	1	225.248	-1.401	50	0		BAAAMN
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O=C(NCCN1CCOCC1)c1ncn[nH]1	ZINC000020428636	182187067	/nfs/dbraw/zinc/18/70/67/182187067.db2.gz	BAXQBGHFQYGASK-UHFFFAOYSA-N	0	1	225.252	-1.133	50	0		BAAAMN
COC(=O)[C@@]12N=CN=NC1N(C)C(=O)N2C	ZINC000022588876	631404956	/nfs/dbraw/zinc/40/49/56/631404956.db2.gz	YIYQSXFGWYYKKN-MRVPVSSYSA-N	0	1	225.208	-1.202	50	0		BAAAMN
COC(=O)[C@]12N=CN=NC1N(C)C(=O)N2C	ZINC000022588881	631405091	/nfs/dbraw/zinc/40/50/91/631405091.db2.gz	YIYQSXFGWYYKKN-QMMMGPOBSA-N	0	1	225.208	-1.202	50	0		BAAAMN
CN1CCN(Cc2cc(=O)[nH]c(=O)[nH]2)CC1	ZINC000022865445	173086582	/nfs/dbraw/zinc/08/65/82/173086582.db2.gz	CCBFSINKIVCAPX-UHFFFAOYSA-N	0	1	224.264	-1.189	50	0		BAAAMN
CCCCN[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000026442013	384872364	/nfs/dbraw/zinc/87/23/64/384872364.db2.gz	DEJYGEBDYDDFRP-HOTMZDKISA-N	0	1	235.280	-1.824	50	0		BAAAMN
CCCCN[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000026442016	385545376	/nfs/dbraw/zinc/54/53/76/385545376.db2.gz	DEJYGEBDYDDFRP-SPFKKGSWSA-N	0	1	235.280	-1.824	50	0		BAAAMN
CC(=O)c1ncc([C@@H](O)[C@@H](O)[C@@H](O)CO)[nH]1	ZINC000031500048	385081367	/nfs/dbraw/zinc/08/13/67/385081367.db2.gz	CQSIXFHVGKMLGQ-RNJXMRFFSA-N	0	1	230.220	-1.640	50	0	endogenous,in-man	BAAAMN
CC(=O)c1ncc([C@H](O)[C@@H](O)[C@@H](O)CO)[nH]1	ZINC000031500052	343220067	/nfs/dbraw/zinc/22/00/67/343220067.db2.gz	CQSIXFHVGKMLGQ-FXQIFTODSA-N	0	1	230.220	-1.640	50	0	endogenous,in-man	BAAAMN
CC(=O)c1ncc([C@@H](O)[C@H](O)[C@@H](O)CO)[nH]1	ZINC000031500056	385081103	/nfs/dbraw/zinc/08/11/03/385081103.db2.gz	CQSIXFHVGKMLGQ-XLPZGREQSA-N	0	1	230.220	-1.640	50	0	endogenous,in-man	BAAAMN
CC(=O)c1ncc([C@H](O)[C@H](O)[C@@H](O)CO)[nH]1	ZINC000031500058	385081606	/nfs/dbraw/zinc/08/16/06/385081606.db2.gz	CQSIXFHVGKMLGQ-BIIVOSGPSA-N	0	1	230.220	-1.640	50	0	endogenous,in-man	BAAAMN
N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	ZINC000031990026	343227841	/nfs/dbraw/zinc/22/78/41/343227841.db2.gz	IAMRIJVUVDRDCC-SFYZADRCSA-N	0	1	220.294	-1.557	50	0		BAAAMN
N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	ZINC000031990029	343227653	/nfs/dbraw/zinc/22/76/53/343227653.db2.gz	IAMRIJVUVDRDCC-YUMQZZPRSA-N	0	1	220.294	-1.557	50	0		BAAAMN
N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	ZINC000031990032	343227659	/nfs/dbraw/zinc/22/76/59/343227659.db2.gz	IAMRIJVUVDRDCC-HTQZYQBOSA-N	0	1	220.294	-1.557	50	0		BAAAMN
N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	ZINC000031990034	343227498	/nfs/dbraw/zinc/22/74/98/343227498.db2.gz	IAMRIJVUVDRDCC-JGVFFNPUSA-N	0	1	220.294	-1.557	50	0		BAAAMN
OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCS1	ZINC000032107339	368374555	/nfs/dbraw/zinc/37/45/55/368374555.db2.gz	RCHUVONGFCEQNK-DWOUCZDBSA-N	0	1	239.293	-2.915	50	0		BAAAMN
OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1NCCS1	ZINC000032107341	368374796	/nfs/dbraw/zinc/37/47/96/368374796.db2.gz	RCHUVONGFCEQNK-HNEXDWKRSA-N	0	1	239.293	-2.915	50	0		BAAAMN
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	ZINC000033961778	368374941	/nfs/dbraw/zinc/37/49/41/368374941.db2.gz	IBAQFPQHRJAVAV-CWKFCGSDSA-N	0	1	207.226	-3.262	50	0		BAAAMN
N[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O	ZINC000034085613	343264214	/nfs/dbraw/zinc/26/42/14/343264214.db2.gz	LLIPTMWIZVIUSX-XVFCMESISA-N	0	1	243.219	-2.886	50	0		BAAAMN
CN(C)C1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1	ZINC000034522724	385285753	/nfs/dbraw/zinc/28/57/53/385285753.db2.gz	HUAGJEFCGABVOP-FMDGEEDCSA-N	0	1	248.304	-1.542	50	0		BAAAMN
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N	ZINC000035851505	170243387	/nfs/dbraw/zinc/24/33/87/170243387.db2.gz	ZHLPCTGYIDZBNJ-NTSWFWBYSA-N	0	1	222.266	-1.143	50	0		BAAAMN
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N	ZINC000035851506	170243270	/nfs/dbraw/zinc/24/32/70/170243270.db2.gz	ZHLPCTGYIDZBNJ-WDSKDSINSA-N	0	1	222.266	-1.143	50	0		BAAAMN
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N	ZINC000035851507	170243244	/nfs/dbraw/zinc/24/32/44/170243244.db2.gz	ZHLPCTGYIDZBNJ-PHDIDXHHSA-N	0	1	222.266	-1.143	50	0		BAAAMN
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N	ZINC000035851508	170243464	/nfs/dbraw/zinc/24/34/64/170243464.db2.gz	ZHLPCTGYIDZBNJ-RITPCOANSA-N	0	1	222.266	-1.143	50	0		BAAAMN
C[C@H](N)C(=O)N1CCS(=O)(=O)CC1	ZINC000036162666	343311153	/nfs/dbraw/zinc/31/11/53/343311153.db2.gz	GEYMYRRKAWOGSJ-LURJTMIESA-N	0	1	206.267	-1.409	50	0		BAAAMN
C[C@@H](N)C(=O)N1CCS(=O)(=O)CC1	ZINC000036162670	343311026	/nfs/dbraw/zinc/31/10/26/343311026.db2.gz	GEYMYRRKAWOGSJ-ZCFIWIBFSA-N	0	1	206.267	-1.409	50	0		BAAAMN
C[C@H](O)CN[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000037487479	343347309	/nfs/dbraw/zinc/34/73/09/343347309.db2.gz	LSKAUACCFJKYAD-XVMARJQXSA-N	0	1	209.267	-1.885	50	0		BAAAMN
C[C@H](O)CN[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000037487481	343347233	/nfs/dbraw/zinc/34/72/33/343347233.db2.gz	LSKAUACCFJKYAD-ACZMJKKPSA-N	0	1	209.267	-1.885	50	0		BAAAMN
C[C@H](N)C(=O)NC[C@@H]1CCS(=O)(=O)C1	ZINC000038083708	343369918	/nfs/dbraw/zinc/36/99/18/343369918.db2.gz	XJTMDRFRVHTUHI-BQBZGAKWSA-N	0	1	220.294	-1.116	50	0		BAAAMN
C[C@@H](N)C(=O)NC[C@@H]1CCS(=O)(=O)C1	ZINC000038083709	343369991	/nfs/dbraw/zinc/36/99/91/343369991.db2.gz	XJTMDRFRVHTUHI-RQJHMYQMSA-N	0	1	220.294	-1.116	50	0		BAAAMN
C[C@H](N)C(=O)NC[C@H]1CCS(=O)(=O)C1	ZINC000038083710	343369925	/nfs/dbraw/zinc/36/99/25/343369925.db2.gz	XJTMDRFRVHTUHI-NKWVEPMBSA-N	0	1	220.294	-1.116	50	0		BAAAMN
C[C@@H](N)C(=O)NC[C@H]1CCS(=O)(=O)C1	ZINC000038083711	343369755	/nfs/dbraw/zinc/36/97/55/343369755.db2.gz	XJTMDRFRVHTUHI-RNFRBKRXSA-N	0	1	220.294	-1.116	50	0		BAAAMN
Cn1c(=O)c(=O)[nH]c2c(=O)n(C)c(=O)n(C)c21	ZINC000039125300	372876995	/nfs/dbraw/zinc/87/69/95/372876995.db2.gz	YWRFZIOFTLJXQH-UHFFFAOYSA-N	0	1	238.203	-2.376	50	0		BAAAMN
CC(=O)c1ncc([C@H](O)[C@H](O)[C@H](O)CO)[nH]1	ZINC000039150540	574414432	/nfs/dbraw/zinc/41/44/32/574414432.db2.gz	CQSIXFHVGKMLGQ-GJMOJQLCSA-N	0	1	230.220	-1.640	50	0	endogenous,in-man	BAAAMN
CC1=CC(=O)N(CC(=O)N2CCNCC2)C1=O	ZINC000041157960	168091980	/nfs/dbraw/zinc/09/19/80/168091980.db2.gz	JXNVYYDZPYTAOJ-UHFFFAOYSA-N	0	1	237.259	-1.267	50	0		BAAAMN
O=C(c1[nH]nc2c1CNCC2)N1CCNC(=O)C1	ZINC000042783804	343453584	/nfs/dbraw/zinc/45/35/84/343453584.db2.gz	PIYKNLIUEVPTIA-UHFFFAOYSA-N	0	1	249.274	-1.373	50	0		BAAAMN
O=C(NCCO)c1[nH]nc2c1CNCC2	ZINC000042783863	182192316	/nfs/dbraw/zinc/19/23/16/182192316.db2.gz	SNXKRKANAVQCQD-UHFFFAOYSA-N	0	1	210.237	-1.223	50	0		BAAAMN
O=C([C@@H]1CNCCO1)N1CCN(CCO)CC1	ZINC000043708029	343709516	/nfs/dbraw/zinc/70/95/16/343709516.db2.gz	BRRCJOSUPWKCDD-JTQLQIEISA-N	0	1	243.307	-1.889	50	0		BAAAMN
O=C([C@H]1CNCCO1)N1CCN(CCO)CC1	ZINC000043708030	342799269	/nfs/dbraw/zinc/79/92/69/342799269.db2.gz	BRRCJOSUPWKCDD-SNVBAGLBSA-N	0	1	243.307	-1.889	50	0		BAAAMN
OCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	ZINC000044021593	343488999	/nfs/dbraw/zinc/48/89/99/343488999.db2.gz	IBAQFPQHRJAVAV-XAMCCFCMSA-N	0	1	207.226	-3.262	50	0		BAAAMN
CCCCN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000048547241	344587978	/nfs/dbraw/zinc/58/79/78/344587978.db2.gz	DEJYGEBDYDDFRP-SOYHJAILSA-N	0	1	235.280	-1.824	50	0		BAAAMN
CCCCN[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000048547245	368378139	/nfs/dbraw/zinc/37/81/39/368378139.db2.gz	DEJYGEBDYDDFRP-FHNUBNKASA-N	0	1	235.280	-1.824	50	0		BAAAMN
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1NCCS1	ZINC000063607772	183145547	/nfs/dbraw/zinc/14/55/47/183145547.db2.gz	RCHUVONGFCEQNK-TVNFTVLESA-N	0	1	239.293	-2.915	50	0		BAAAMN
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1NCCS1	ZINC000063607774	183145732	/nfs/dbraw/zinc/14/57/32/183145732.db2.gz	RCHUVONGFCEQNK-TXXZRHAASA-N	0	1	239.293	-2.915	50	0		BAAAMN
O=C1NCCN2CCN(C(CO)CO)C[C@H]12	ZINC000065431787	387927612	/nfs/dbraw/zinc/92/76/12/387927612.db2.gz	CEUDMTNNUZUYJG-SECBINFHSA-N	0	1	229.280	-2.544	50	0		BAAAMN
O=C(c1ncn(CCO)n1)N1CCNCC1	ZINC000067172843	383912554	/nfs/dbraw/zinc/91/25/54/383912554.db2.gz	REOPXSSJXXDOEG-UHFFFAOYSA-N	0	1	225.252	-1.684	50	0		BAAAMN
O=C1CNCCCNCC(=O)NCCCN1	ZINC000068604264	384003306	/nfs/dbraw/zinc/00/33/06/384003306.db2.gz	DLVUYESUZNSZGG-UHFFFAOYSA-N	0	1	228.296	-1.808	50	0		BAAAMN
CN1CCO[C@H](CNCCS(C)(=O)=O)C1	ZINC000071877186	173107719	/nfs/dbraw/zinc/10/77/19/173107719.db2.gz	QUKKOGKQESMGEA-SECBINFHSA-N	0	1	236.337	-1.049	50	0		BAAAMN
CN1CCO[C@@H](CNCCS(C)(=O)=O)C1	ZINC000071877187	173101798	/nfs/dbraw/zinc/10/17/98/173101798.db2.gz	QUKKOGKQESMGEA-VIFPVBQESA-N	0	1	236.337	-1.049	50	0		BAAAMN
CN1CCOC[C@H](n2nnc(C(N)=O)c2N)C1	ZINC000072233433	344519080	/nfs/dbraw/zinc/51/90/80/344519080.db2.gz	ZNQIFDABAZHGFF-ZCFIWIBFSA-N	0	1	240.267	-1.538	50	0		BAAAMN
CN1CCOC[C@@H](n2nnc(C(N)=O)c2N)C1	ZINC000072233434	344519165	/nfs/dbraw/zinc/51/91/65/344519165.db2.gz	ZNQIFDABAZHGFF-LURJTMIESA-N	0	1	240.267	-1.538	50	0		BAAAMN
O=C(NCCc1nc[nH]n1)c1c[nH]c(=O)cn1	ZINC000080578655	182214046	/nfs/dbraw/zinc/21/40/46/182214046.db2.gz	FMJGWMLWTAAOMM-UHFFFAOYSA-N	0	1	234.219	-1.140	50	0		BAAAMN
CN1C[C@H](N[C@@H]2CC(=O)NC2=O)CCC1=O	ZINC000082756768	384741988	/nfs/dbraw/zinc/74/19/88/384741988.db2.gz	RASGTUCPNNDEEF-RNFRBKRXSA-N	0	1	225.248	-1.388	50	0		BAAAMN
CN1C[C@@H](N[C@@H]2CC(=O)NC2=O)CCC1=O	ZINC000082756769	384743872	/nfs/dbraw/zinc/74/38/72/384743872.db2.gz	RASGTUCPNNDEEF-NKWVEPMBSA-N	0	1	225.248	-1.388	50	0		BAAAMN
NC(=O)CN1CCN(C[C@@H](O)C2CC2)CC1	ZINC000085436827	181232545	/nfs/dbraw/zinc/23/25/45/181232545.db2.gz	SWLARXJOMBPYGP-SNVBAGLBSA-N	0	1	227.308	-1.140	50	0		BAAAMN
NC(=O)CN1CCN(C[C@H](O)C2CC2)CC1	ZINC000085436828	181233550	/nfs/dbraw/zinc/23/35/50/181233550.db2.gz	SWLARXJOMBPYGP-JTQLQIEISA-N	0	1	227.308	-1.140	50	0		BAAAMN
CN1CCO[C@H](CN[C@@H]2CC(=O)NC2=O)C1	ZINC000085790375	488205087	/nfs/dbraw/zinc/20/50/87/488205087.db2.gz	WCLQUWCZLCGRHP-HTQZYQBOSA-N	0	1	227.264	-1.678	50	0		BAAAMN
CN1CCO[C@@H](CN[C@@H]2CC(=O)NC2=O)C1	ZINC000085790376	488204741	/nfs/dbraw/zinc/20/47/41/488204741.db2.gz	WCLQUWCZLCGRHP-JGVFFNPUSA-N	0	1	227.264	-1.678	50	0		BAAAMN
O=C(NC[C@@H]1COCCO1)c1cnn[nH]1	ZINC000088346542	182229778	/nfs/dbraw/zinc/22/97/78/182229778.db2.gz	ZEPXQAAAVKQYHQ-ZCFIWIBFSA-N	0	1	212.209	-1.050	50	0		BAAAMN
O=C(NC[C@H]1COCCO1)c1cnn[nH]1	ZINC000088346543	182246287	/nfs/dbraw/zinc/24/62/87/182246287.db2.gz	ZEPXQAAAVKQYHQ-LURJTMIESA-N	0	1	212.209	-1.050	50	0		BAAAMN
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