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@@]1(O)CCN(Cc2cc(=O)[n-]c(=O)[nH]2)C[C@@H]1O	ZINC000096138883	185105786	/nfs/dbraw/zinc/10/57/86/185105786.db2.gz	SMXWDOYQZYUYOU-GZMMTYOYSA-N	-1	3	255.274	-1.619	50	0		CAAAHM
CN1CCCN(CC(=O)NCCCc2nnn[n-]2)CC1	ZINC000584902495	372758408	/nfs/dbraw/zinc/75/84/08/372758408.db2.gz	RNODMHNPWNAWFX-UHFFFAOYSA-N	-1	3	281.364	-1.114	50	0		CAAAHM
CN1CCCN(CC(=O)NCCCc2nn[n-]n2)CC1	ZINC000584902495	372758421	/nfs/dbraw/zinc/75/84/21/372758421.db2.gz	RNODMHNPWNAWFX-UHFFFAOYSA-N	-1	3	281.364	-1.114	50	0		CAAAHM
Nc1nc2c([nH]c(=O)n2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n-]1	ZINC000002510814	372761086	/nfs/dbraw/zinc/76/10/86/372761086.db2.gz	HCAJQHYUCKICQH-WISUUJSJSA-N	-1	3	283.244	-2.364	50	0		CAAAHM
NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000002384836	372761883	/nfs/dbraw/zinc/76/18/83/372761883.db2.gz	SIFXMYAHXJGAFC-WDSKDSINSA-N	-1	3	289.292	-2.379	50	0	endogenous,in-man	CAAAHM
N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)[O-]	ZINC000002564536	372762470	/nfs/dbraw/zinc/76/24/70/372762470.db2.gz	FDQYIRHBVVUTJF-ZETCQYMHSA-N	-1	3	269.261	-2.404	50	0		CAAAHM
O=C(NCCCO)C(=O)Nc1c[nH]c(=O)[n-]c1=O	ZINC000012408017	372788129	/nfs/dbraw/zinc/78/81/29/372788129.db2.gz	AGDLHWKBFYIMMU-UHFFFAOYSA-N	-1	3	256.218	-2.500	50	0		CAAAHM
C[C@@H](O)CNC(=O)C(=O)Nc1c[nH]c(=O)[n-]c1=O	ZINC000012407442	372788177	/nfs/dbraw/zinc/78/81/77/372788177.db2.gz	VJVHATUYIPTAFT-SCSAIBSYSA-N	-1	3	256.218	-2.501	50	0		CAAAHM
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NCC(=O)[O-]	ZINC000004361921	372788372	/nfs/dbraw/zinc/78/83/72/372788372.db2.gz	CYEHGPOFDLEWQG-BQBZGAKWSA-N	-1	3	280.302	-1.428	50	0		CAAAHM
Nc1nc2c([nH]c(=O)n2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1	ZINC000012502185	372788487	/nfs/dbraw/zinc/78/84/87/372788487.db2.gz	HCAJQHYUCKICQH-LMVFSUKVSA-N	-1	3	283.244	-2.364	50	0		CAAAHM
O=c1[n-]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000012493443	372788531	/nfs/dbraw/zinc/78/85/31/372788531.db2.gz	VGONTNSXDCQUGY-RRKCRQDMSA-N	-1	3	252.230	-1.240	50	0	endogenous,in-man	CAAAHM
O=c1[n-]c(=O)c(S(=O)(=O)N2CCOCC2)c[nH]1	ZINC000004480009	372790089	/nfs/dbraw/zinc/79/00/89/372790089.db2.gz	OUHIGFJRQFWEFP-UHFFFAOYSA-N	-1	3	261.259	-1.504	50	0		CAAAHM
CN(C)CCNC(=O)C(=O)Nc1c[nH]c(=O)[n-]c1=O	ZINC000012407595	372787037	/nfs/dbraw/zinc/78/70/37/372787037.db2.gz	AEWNDNHSYVZWRX-UHFFFAOYSA-N	-1	3	269.261	-2.321	50	0		CAAAHM
Nc1nc2c([nH]c(=O)n2[C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[n-]1	ZINC000012502182	372787263	/nfs/dbraw/zinc/78/72/63/372787263.db2.gz	HCAJQHYUCKICQH-WDCZJNDASA-N	-1	3	283.244	-2.364	50	0		CAAAHM
O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F	ZINC000031543351	372810220	/nfs/dbraw/zinc/81/02/20/372810220.db2.gz	NRVOTDBYJXFINS-QYYRPYCUSA-N	-1	3	270.220	-1.292	50	0	in-vitro	CAAAHM
CCN1CCN(S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)CC1	ZINC000033327131	372812589	/nfs/dbraw/zinc/81/25/89/372812589.db2.gz	JNRTVIOJKDDGSP-UHFFFAOYSA-N	-1	3	288.329	-1.198	50	0		CAAAHM
CCO[C@H]1COC[C@@H]1NC(=O)c1cc(=O)[n-]c(=O)[nH]1	ZINC000067696265	372862971	/nfs/dbraw/zinc/86/29/71/372862971.db2.gz	YZTOTEMXIULORM-YUMQZZPRSA-N	-1	3	269.257	-1.403	50	0		CAAAHM
COC(=O)[C@H](N)Cn1cc(Br)c(=O)[n-]c1=O	ZINC000067870495	372890260	/nfs/dbraw/zinc/89/02/60/372890260.db2.gz	SWCNOWRHWSFLMA-RXMQYKEDSA-N	-1	3	292.089	-1.201	50	0	biogenic,in-vitro	CAAAHM
NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]	ZINC000002571362	372965090	/nfs/dbraw/zinc/96/50/90/372965090.db2.gz	ADZGCWWDPFDHCY-ZETCQYMHSA-N	-1	3	269.261	-2.404	50	0		CAAAHM
NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	ZINC000002571362	372965095	/nfs/dbraw/zinc/96/50/95/372965095.db2.gz	ADZGCWWDPFDHCY-ZETCQYMHSA-N	-1	3	269.261	-2.404	50	0		CAAAHM
Cn1ncc2c1nc(CN1CCO[C@H](C(N)=O)C1)[n-]c2=O	ZINC000051131860	373025047	/nfs/dbraw/zinc/02/50/47/373025047.db2.gz	RHTVUKIPGZIDLX-QMMMGPOBSA-N	-1	3	292.299	-1.657	50	0		CAAAHM
O=c1[n-]cnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1	ZINC000000525876	373023426	/nfs/dbraw/zinc/02/34/26/373023426.db2.gz	VGONTNSXDCQUGY-VQVTYTSYSA-N	-1	3	252.230	-1.240	50	0	biogenic,in-vitro	CAAAHM
CN1CC[C@H]2CN(C(=O)c3c[nH]c(=O)[n-]c3=O)C[C@H]21	ZINC000215707084	373212477	/nfs/dbraw/zinc/21/24/77/373212477.db2.gz	KGROLWOGOSJILK-IONNQARKSA-N	-1	3	264.285	-1.161	50	0		CAAAHM
CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000222327264	373233004	/nfs/dbraw/zinc/23/30/04/373233004.db2.gz	LFJONSLXLRZXHI-XCWAXFADSA-N	-1	3	294.311	-1.490	50	0		CAAAHM
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[n-]1	ZINC000012378687	373236729	/nfs/dbraw/zinc/23/67/29/373236729.db2.gz	FPGSEBKFEJEOSA-SAFLGMAISA-N	-1	3	299.243	-3.393	50	0		CAAAHM
CNC(=O)CNC(=O)Cn1[n-]c(=O)c2ccccc2c1=O	ZINC000025193996	373306196	/nfs/dbraw/zinc/30/61/96/373306196.db2.gz	PGPRIXAJNHZIPS-UHFFFAOYSA-N	-1	3	290.279	-1.036	50	0		CAAAHM
O=S(=O)([O-])C[C@@H](O)CNC(CO)(CO)CO	ZINC000002168313	373389328	/nfs/dbraw/zinc/38/93/28/373389328.db2.gz	RZQXOGQSPBYUKH-LURJTMIESA-N	-1	3	259.280	-3.460	50	0	in-vitro	CAAAHM
CCOC([O-])=NC(=O)c1cn(OC)c(=O)[nH]c1=O	ZINC000001397132	373498540	/nfs/dbraw/zinc/49/85/40/373498540.db2.gz	USLJOOJADKSHIM-UHFFFAOYSA-N	-1	3	257.202	-1.519	50	0		CAAAHM
O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000000895160	373648822	/nfs/dbraw/zinc/64/88/22/373648822.db2.gz	UGQMRVRMYYASKQ-DEGSGYPDSA-N	-1	3	268.229	-2.269	50	0	biogenic,in-vitro	CAAAHM
O=C(CN1CC(=O)[N-]C1=O)N[C@H]1CCc2nccn2C1	ZINC000075610477	373680008	/nfs/dbraw/zinc/68/00/08/373680008.db2.gz	GKGJQKWUCPDNHB-QMMMGPOBSA-N	-1	3	277.284	-1.134	50	0		CAAAHM
O=C(CN1CC(=O)[N-]C1=O)N[C@@H]1CCc2nccn2C1	ZINC000075610482	373680868	/nfs/dbraw/zinc/68/08/68/373680868.db2.gz	GKGJQKWUCPDNHB-MRVPVSSYSA-N	-1	3	277.284	-1.134	50	0		CAAAHM
O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=S)[n-]1	ZINC000002510809	374115595	/nfs/dbraw/zinc/11/55/95/374115595.db2.gz	GJTBSTBJLVYKAU-PSQAKQOGSA-N	-1	3	260.271	-1.483	50	0		CAAAHM
O=C(COC(=O)c1cc(=O)[n-]c(=O)[nH]1)N1CCOCC1	ZINC000003298343	374141033	/nfs/dbraw/zinc/14/10/33/374141033.db2.gz	XVXAQURBJAYWAD-UHFFFAOYSA-N	-1	3	283.240	-1.921	50	0		CAAAHM
O=C(CC[C@@H]1NC(=O)[N-]C1=O)NCCCn1cncn1	ZINC000042722260	374198989	/nfs/dbraw/zinc/19/89/89/374198989.db2.gz	DQMFQOXAQVFDMF-QMMMGPOBSA-N	-1	3	280.288	-1.227	50	0		CAAAHM
O=C(C[C@@H]1NC(=O)[N-]C1=O)NCc1nnc2ccccn21	ZINC000042815039	374200503	/nfs/dbraw/zinc/20/05/03/374200503.db2.gz	YSOXDXXOHFGKLR-ZETCQYMHSA-N	-1	3	288.267	-1.056	50	0		CAAAHM
O=C(C[C@H]1NC(=O)[N-]C1=O)NCc1nnc2ccccn21	ZINC000042815034	374200658	/nfs/dbraw/zinc/20/06/58/374200658.db2.gz	YSOXDXXOHFGKLR-SSDOTTSWSA-N	-1	3	288.267	-1.056	50	0		CAAAHM
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[n-]1	ZINC000004501448	296533212	/nfs/dbraw/zinc/53/32/12/296533212.db2.gz	GJTBSTBJLVYKAU-XVFCMESISA-N	-1	3	260.271	-1.483	50	0	in-vitro,metabolite	CAAAHM
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1NCC(=O)[O-]	ZINC000004361926	285833464	/nfs/dbraw/zinc/83/34/64/285833464.db2.gz	CYEHGPOFDLEWQG-RQJHMYQMSA-N	-1	3	280.302	-1.428	50	0		CAAAHM
C[C@H](N)C(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	ZINC000004760989	170013413	/nfs/dbraw/zinc/01/34/13/170013413.db2.gz	KEULKIZRPKJGIH-YFKPBYRVSA-N	-1	3	260.250	-3.233	50	0		CAAAHM
CSCC[C@@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-]	ZINC000004772826	170014611	/nfs/dbraw/zinc/01/46/11/170014611.db2.gz	RVYROZPGBCVYJK-CSMHCCOUSA-N	-1	3	283.371	-1.060	50	0		CAAAHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl	ZINC000005783757	170139853	/nfs/dbraw/zinc/13/98/53/170139853.db2.gz	NJCXGFKPQSFZIB-RRKCRQDMSA-N	-1	3	262.649	-1.169	50	0	in-vivo	CAAAHM
Cn1c2ncn(Cc3nnn[n-]3)c2c(=O)n(C)c1=O	ZINC000006025445	170169629	/nfs/dbraw/zinc/16/96/29/170169629.db2.gz	DXBIWYHUFMRFBF-UHFFFAOYSA-N	-1	3	262.233	-2.005	50	0		CAAAHM
Cn1c2ncn(Cc3nn[n-]n3)c2c(=O)n(C)c1=O	ZINC000006025445	170169630	/nfs/dbraw/zinc/16/96/30/170169630.db2.gz	DXBIWYHUFMRFBF-UHFFFAOYSA-N	-1	3	262.233	-2.005	50	0		CAAAHM
CNC(=O)CSc1nc2c(cnn2CCO)c(=O)[n-]1	ZINC000007418313	170284261	/nfs/dbraw/zinc/28/42/61/170284261.db2.gz	RNLQVQATPVRZNE-UHFFFAOYSA-N	-1	3	283.313	-1.050	50	0		CAAAHM
CC(C)C[N-]S(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000007951912	170309345	/nfs/dbraw/zinc/30/93/45/170309345.db2.gz	OZFHOVZIPZKRGC-SFYZADRCSA-N	-1	3	271.360	-1.280	50	0		CAAAHM
O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008652273	170344020	/nfs/dbraw/zinc/34/40/20/170344020.db2.gz	UGQMRVRMYYASKQ-WDHZHIADSA-N	-1	3	268.229	-2.269	50	0	biogenic,in-vitro	CAAAHM
O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000008855117	170357320	/nfs/dbraw/zinc/35/73/20/170357320.db2.gz	UGQMRVRMYYASKQ-KQYNXXCUSA-N	-1	3	268.229	-2.269	50	0	endogenous,fda	CAAAHM
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000008952459	170359882	/nfs/dbraw/zinc/35/98/82/170359882.db2.gz	FPGSEBKFEJEOSA-UMMCILCDSA-N	-1	3	299.243	-3.393	50	0	endogenous,in-man	CAAAHM
CSCC[C@H](N[C@H]1CS(=O)(=O)C[C@H]1O)C(=O)[O-]	ZINC000252549864	295606830	/nfs/dbraw/zinc/60/68/30/295606830.db2.gz	RVYROZPGBCVYJK-BIIVOSGPSA-N	-1	3	283.371	-1.060	50	0		CAAAHM
NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000001576191	303366747	/nfs/dbraw/zinc/36/67/47/303366747.db2.gz	PDAWDNVHMUKWJR-ZETCQYMHSA-N	-1	3	269.261	-2.404	50	0		CAAAHM
NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000001576191	303366750	/nfs/dbraw/zinc/36/67/50/303366750.db2.gz	PDAWDNVHMUKWJR-ZETCQYMHSA-N	-1	3	269.261	-2.404	50	0		CAAAHM
O=C(CN1CC(=O)[N-]C1=O)N[C@H]1COC[C@@H]1N1CCCC1	ZINC000534633607	328332502	/nfs/dbraw/zinc/33/25/02/328332502.db2.gz	JZOCJNMWGXORGY-UWVGGRQHSA-N	-1	3	296.327	-1.482	50	0		CAAAHM
Nc1nnc(CCNC(=O)c2c[nH]c(=O)[n-]c2=O)s1	ZINC000215917016	545520087	/nfs/dbraw/zinc/52/00/87/545520087.db2.gz	CPBBBSBSRYOTGW-UHFFFAOYSA-N	-1	3	282.285	-1.531	50	0		CAAAHM
O=C(NCCO)NC(=O)c1cn(CCO)c(=O)[n-]c1=O	ZINC000253512444	545525958	/nfs/dbraw/zinc/52/59/58/545525958.db2.gz	KLVPKEDCOONMHH-UHFFFAOYSA-N	-1	3	286.244	-2.627	50	0		CAAAHM
C[C@@H](NC(N)=O)C(=O)N(CCN(C)C)CC(=O)[O-]	ZINC000225904440	596902772	/nfs/dbraw/zinc/90/27/72/596902772.db2.gz	MHGHKGHXJBYKHN-SSDOTTSWSA-N	-1	3	260.294	-1.482	50	0		CAAAHM
O=C(NCCN1CCCC[C@@H]1CO)NCc1nnn[n-]1	ZINC000426500312	656116422	/nfs/dbraw/zinc/11/64/22/656116422.db2.gz	RXFBCPCMBXXBBZ-SECBINFHSA-N	-1	3	283.336	-1.154	50	0		CAAAHM
Cn1cnc(S(=O)(=O)[N-]CCN2CCNC2=O)c1	ZINC000001030670	372750576	/nfs/dbraw/zinc/75/05/76/372750576.db2.gz	CNXIKYRNARTEBF-UHFFFAOYSA-N	-1	3	273.318	-1.276	50	0		CAAAHM
CCCN1CC[C@@H](NC(=O)Cn2[n-]nnc2=N)C1	ZINC000584901780	372758991	/nfs/dbraw/zinc/75/89/91/372758991.db2.gz	OOIXFZCQLOJLRJ-MRVPVSSYSA-N	-1	3	253.310	-1.314	50	0		CAAAHM
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCN(C)CC1	ZINC000013582003	372789709	/nfs/dbraw/zinc/78/97/09/372789709.db2.gz	PNLFLXHXWGNQEB-UHFFFAOYSA-N	-1	3	288.329	-1.692	50	0		CAAAHM
O=C(NCc1cccnc1)C(=O)Nc1c[nH]c(=O)[n-]c1=O	ZINC000013726054	372790659	/nfs/dbraw/zinc/79/06/59/372790659.db2.gz	KYKXVKTXPTXSPE-UHFFFAOYSA-N	-1	3	289.251	-1.287	50	0		CAAAHM
O=c1[n-]cnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1	ZINC000003882035	372768769	/nfs/dbraw/zinc/76/87/69/372768769.db2.gz	VGONTNSXDCQUGY-FSDSQADBSA-N	-1	3	252.230	-1.240	50	0	in-vitro	CAAAHM
Nc1nc2c([nH]c(=O)n2[C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[n-]1	ZINC000004533532	372772040	/nfs/dbraw/zinc/77/20/40/372772040.db2.gz	HCAJQHYUCKICQH-YUPRTTJUSA-N	-1	3	283.244	-2.364	50	0		CAAAHM
CN(C(=O)C[C@H]1NC(=O)[N-]C1=O)[C@@H]1CCS(=O)(=O)C1	ZINC000042813273	372777099	/nfs/dbraw/zinc/77/70/99/372777099.db2.gz	FBGKWXFAIPLWGS-RNFRBKRXSA-N	-1	3	289.313	-1.770	50	0		CAAAHM
O=c1[n-]c(=O)c(S(=O)(=O)N2CCNCC2)c[nH]1	ZINC000019929684	372796846	/nfs/dbraw/zinc/79/68/46/372796846.db2.gz	LWSZXOWRPPAFFA-UHFFFAOYSA-N	-1	3	260.275	-1.931	50	0		CAAAHM
CCNC(=O)CN1CCN(CCc2nnn[n-]2)C[C@H](O)C1	ZINC000097758025	372898466	/nfs/dbraw/zinc/89/84/66/372898466.db2.gz	VJSIZKWNNFPPEE-JTQLQIEISA-N	-1	3	297.363	-2.143	50	0		CAAAHM
CCNC(=O)CN1CCN(CCc2nn[n-]n2)C[C@H](O)C1	ZINC000097758025	372898475	/nfs/dbraw/zinc/89/84/75/372898475.db2.gz	VJSIZKWNNFPPEE-JTQLQIEISA-N	-1	3	297.363	-2.143	50	0		CAAAHM
O=C1c2ccccc2[C@@]2(O)Nc3[nH]c(=O)[n-]c(=O)c3[C@@]12O	ZINC000000351018	372918813	/nfs/dbraw/zinc/91/88/13/372918813.db2.gz	SHOWDRCJBCGVQW-OLZOCXBDSA-N	-1	3	287.231	-1.282	50	0		CAAAHM
O=C1c2ccccc2[C@]2(O)Nc3[nH]c(=O)[n-]c(=O)c3[C@@]12O	ZINC000000351019	372919217	/nfs/dbraw/zinc/91/92/17/372919217.db2.gz	SHOWDRCJBCGVQW-CHWSQXEVSA-N	-1	3	287.231	-1.282	50	0		CAAAHM
O=c1[n-]cnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004015531	372964715	/nfs/dbraw/zinc/96/47/15/372964715.db2.gz	UGQMRVRMYYASKQ-HGOUYRHRSA-N	-1	3	268.229	-2.269	50	0		CAAAHM
COC[C@@H]1[C@H](NC(=O)CN2CC(=O)[N-]C2=O)[C@@H]2CCO[C@H]12	ZINC000219213560	373221529	/nfs/dbraw/zinc/22/15/29/373221529.db2.gz	OGOXCNNMAQJHAP-MDSNHJATSA-N	-1	3	297.311	-1.296	50	0		CAAAHM
CC(=O)N[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1c[n-]nn1	ZINC000223463704	373235610	/nfs/dbraw/zinc/23/56/10/373235610.db2.gz	RSZVEJJVKYNRIK-XCWAXFADSA-N	-1	3	265.273	-1.174	50	0		CAAAHM
CC(=O)N[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1cnn[n-]1	ZINC000223463704	373235616	/nfs/dbraw/zinc/23/56/16/373235616.db2.gz	RSZVEJJVKYNRIK-XCWAXFADSA-N	-1	3	265.273	-1.174	50	0		CAAAHM
CC(=O)N[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1cn[n-]n1	ZINC000223463704	373235626	/nfs/dbraw/zinc/23/56/26/373235626.db2.gz	RSZVEJJVKYNRIK-XCWAXFADSA-N	-1	3	265.273	-1.174	50	0		CAAAHM
CCN(C(=O)Cc1c[nH]c(=O)[n-]c1=O)[C@H]1COC[C@@H]1O	ZINC000222700934	373236755	/nfs/dbraw/zinc/23/67/55/373236755.db2.gz	ZDRBHMWRWMPKCA-IUCAKERBSA-N	-1	3	283.284	-1.786	50	0		CAAAHM
C[C@H](O[C@@H]1[C@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(=O)[O-]	ZINC000254624561	373306453	/nfs/dbraw/zinc/30/64/53/373306453.db2.gz	MSFSPUZXLOGKHJ-FCWYGQMGSA-N	-1	3	251.235	-2.758	50	0		CAAAHM
CCN[C@@H]1N[C@H](N)N[C@H](Oc2ccc(=O)[n-]n2)N1	ZINC000035047116	373335790	/nfs/dbraw/zinc/33/57/90/373335790.db2.gz	IIVBLGWDQZZADP-YIZRAAEISA-N	-1	3	255.282	-2.650	50	0		CAAAHM
CCN[C@H]1N[C@H](Oc2ccc(=O)[n-]n2)N[C@@H](N)N1	ZINC000026895554	373690625	/nfs/dbraw/zinc/69/06/25/373690625.db2.gz	IIVBLGWDQZZADP-DJLDLDEBSA-N	-1	3	255.282	-2.650	50	0		CAAAHM
CCN[C@@H]1N[C@@H](N)N[C@@H](Oc2ccc(=O)[n-]n2)N1	ZINC000026895548	373692019	/nfs/dbraw/zinc/69/20/19/373692019.db2.gz	IIVBLGWDQZZADP-IWSPIJDZSA-N	-1	3	255.282	-2.650	50	0		CAAAHM
CNc1nc2c(nc[n-]c2=O)n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000238901402	373776506	/nfs/dbraw/zinc/77/65/06/373776506.db2.gz	LZMXAHTVDAQHAM-XJCFNFQFSA-N	-1	3	297.271	-1.815	50	0		CAAAHM
CNc1nc2c(nc[n-]c2=O)n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000238901401	373777316	/nfs/dbraw/zinc/77/73/16/373777316.db2.gz	LZMXAHTVDAQHAM-GAWUUDPSSA-N	-1	3	297.271	-1.815	50	0		CAAAHM
C[C@@H]1CN(C(=O)CN2CC(=O)[N-]C2=O)C[C@H](C)N1	ZINC000153402601	373885698	/nfs/dbraw/zinc/88/56/98/373885698.db2.gz	IOUFZKJBWOKLHC-OCAPTIKFSA-N	-1	3	254.290	-1.253	50	0		CAAAHM
CNc1nc2c(nc[n-]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000012082293	374084379	/nfs/dbraw/zinc/08/43/79/374084379.db2.gz	LZMXAHTVDAQHAM-UHTZMRCNSA-N	-1	3	297.271	-2.227	50	0		CAAAHM
CC(C)[C@H](N[C@H]1CS(=O)(=O)C[C@H]1O)C(=O)[O-]	ZINC000245232510	374180136	/nfs/dbraw/zinc/18/01/36/374180136.db2.gz	WMPHKXHNUNRGGX-RNJXMRFFSA-N	-1	3	251.304	-1.157	50	0		CAAAHM
O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=S)[n-]1	ZINC000008575056	374161090	/nfs/dbraw/zinc/16/10/90/374161090.db2.gz	GJTBSTBJLVYKAU-IHBLQFBFSA-N	-1	3	260.271	-1.483	50	0		CAAAHM
O=C(CC[C@H]1NC(=O)[N-]C1=O)NCCCn1cncn1	ZINC000042722259	374198117	/nfs/dbraw/zinc/19/81/17/374198117.db2.gz	DQMFQOXAQVFDMF-MRVPVSSYSA-N	-1	3	280.288	-1.227	50	0		CAAAHM
CN(C(=O)C[C@@H]1NC(=O)[N-]C1=O)[C@H]1CCS(=O)(=O)C1	ZINC000042813287	374200485	/nfs/dbraw/zinc/20/04/85/374200485.db2.gz	FBGKWXFAIPLWGS-BQBZGAKWSA-N	-1	3	289.313	-1.770	50	0		CAAAHM
CN(C(=O)C[C@H]1NC(=O)[N-]C1=O)[C@H]1CCS(=O)(=O)C1	ZINC000042813278	374200596	/nfs/dbraw/zinc/20/05/96/374200596.db2.gz	FBGKWXFAIPLWGS-NKWVEPMBSA-N	-1	3	289.313	-1.770	50	0		CAAAHM
COC(=O)c1cc(=O)[n-]c2c1c(=O)n(C)c(=O)n2C	ZINC000016983201	284515625	/nfs/dbraw/zinc/51/56/25/284515625.db2.gz	XYELLQRXGRPSIA-UHFFFAOYSA-N	-1	3	265.225	-1.288	50	0		CAAAHM
O=C1NCCN2C(=Nc3ncccn3)NC([O-])=C[C@H]12	ZINC000015109395	296345380	/nfs/dbraw/zinc/34/53/80/296345380.db2.gz	QENXBSQXZHPPHG-SSDOTTSWSA-N	-1	3	260.257	-1.025	50	0		CAAAHM
C[C@H](O[C@H]1[C@@H](O)[C@H](CO)O[C@@H](O)[C@H]1N)C(=O)[O-]	ZINC000254624555	299567293	/nfs/dbraw/zinc/56/72/93/299567293.db2.gz	MSFSPUZXLOGKHJ-BLAAEBKYSA-N	-1	3	251.235	-2.758	50	0		CAAAHM
O=c1[n-]c(=O)c2nnc(N3CCOCC3)nc2[nH]1	ZINC000005789254	296523994	/nfs/dbraw/zinc/52/39/94/296523994.db2.gz	NUWHKWFUYSANPY-UHFFFAOYSA-N	-1	3	250.218	-1.762	50	0	biogenic	CAAAHM
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)[n-]1	ZINC000015277575	296533346	/nfs/dbraw/zinc/53/33/46/296533346.db2.gz	GJTBSTBJLVYKAU-CCXZUQQUSA-N	-1	3	260.271	-1.483	50	0		CAAAHM
O=C(N[C@H]1COC[C@@H]1N1CCOCC1)c1cncc(=O)[n-]1	ZINC000426361456	409479627	/nfs/dbraw/zinc/47/96/27/409479627.db2.gz	XIJPOHBFIBCRBT-QWRGUYRKSA-N	-1	3	294.311	-1.401	50	0		CAAAHM
O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=S)[n-]1	ZINC000020807501	409545104	/nfs/dbraw/zinc/54/51/04/409545104.db2.gz	GJTBSTBJLVYKAU-YDKYIBAVSA-N	-1	3	260.271	-1.483	50	0	in-vitro	CAAAHM
CSCC[C@H](N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-]	ZINC000004772823	170014438	/nfs/dbraw/zinc/01/44/38/170014438.db2.gz	RVYROZPGBCVYJK-RNJXMRFFSA-N	-1	3	283.371	-1.060	50	0		CAAAHM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1F	ZINC000006090974	170174981	/nfs/dbraw/zinc/17/49/81/170174981.db2.gz	FHIDNBAQOFJWCA-MNCSTQPFSA-N	-1	3	262.193	-2.713	50	0	in-vitro	CAAAHM
CC(C)C[N-]S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000007951916	170309353	/nfs/dbraw/zinc/30/93/53/170309353.db2.gz	OZFHOVZIPZKRGC-YUMQZZPRSA-N	-1	3	271.360	-1.280	50	0		CAAAHM
O=c1[n-]cnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008614390	170343070	/nfs/dbraw/zinc/34/30/70/170343070.db2.gz	UGQMRVRMYYASKQ-PERBPWGJSA-N	-1	3	268.229	-2.269	50	0		CAAAHM
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000008830749	170357175	/nfs/dbraw/zinc/35/71/75/170357175.db2.gz	FPGSEBKFEJEOSA-VCAJRUBLSA-N	-1	3	299.243	-3.393	50	0	in-vitro	CAAAHM
Cn1c2ncc(S(N)(=O)=O)cc2c(=O)[n-]c1=O	ZINC000071372288	176137263	/nfs/dbraw/zinc/13/72/63/176137263.db2.gz	GXAJCJPVTSSFON-UHFFFAOYSA-N	-1	3	256.243	-1.731	50	0		CAAAHM
Cn1nnnc1SCCNC(=O)c1c[n-]nn1	ZINC000072148214	176325516	/nfs/dbraw/zinc/32/55/16/176325516.db2.gz	GUJBXWUURRWZFE-UHFFFAOYSA-N	-1	3	254.279	-1.150	50	0		CAAAHM
Cn1nnnc1SCCNC(=O)c1cnn[n-]1	ZINC000072148214	176325519	/nfs/dbraw/zinc/32/55/19/176325519.db2.gz	GUJBXWUURRWZFE-UHFFFAOYSA-N	-1	3	254.279	-1.150	50	0		CAAAHM
Cn1nnnc1SCCNC(=O)c1cn[n-]n1	ZINC000072148214	176325520	/nfs/dbraw/zinc/32/55/20/176325520.db2.gz	GUJBXWUURRWZFE-UHFFFAOYSA-N	-1	3	254.279	-1.150	50	0		CAAAHM
Nc1nc2c(c(=O)[n-]1)CCN(C(=O)c1c[nH]c(=O)cn1)C2	ZINC000072166884	176331475	/nfs/dbraw/zinc/33/14/75/176331475.db2.gz	WPMOPCQYVSSCIG-UHFFFAOYSA-N	-1	3	288.267	-1.366	50	0		CAAAHM
Cn1c2c(c(=O)n(C)c1=O)[C@@]([O-])(C(F)(F)F)C(=O)N2	ZINC000002415209	279315380	/nfs/dbraw/zinc/31/53/80/279315380.db2.gz	HWFILEBEQNLRCQ-QMMMGPOBSA-N	-1	3	279.174	-1.214	50	0		CAAAHM
N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002390919	303376206	/nfs/dbraw/zinc/37/62/06/303376206.db2.gz	UGTZHPSKYRIGRJ-YUMQZZPRSA-N	-1	3	275.305	-1.123	50	0	endogenous,in-man	CAAAHM
O=C(NCCN1CCCC[C@H]1CO)NCc1nnn[n-]1	ZINC000426500313	656116096	/nfs/dbraw/zinc/11/60/96/656116096.db2.gz	RXFBCPCMBXXBBZ-VIFPVBQESA-N	-1	3	283.336	-1.154	50	0		CAAAHM
Cn1nc(CCC(=O)Nc2c[nH]c(=O)[n-]c2=O)ccc1=O	ZINC000096123969	185104010	/nfs/dbraw/zinc/10/40/10/185104010.db2.gz	HEYLQFODICVHIJ-UHFFFAOYSA-N	-1	3	291.267	-1.272	50	0		CAAAHM
CC(NCCCN1CCOCC1)=C1C(=O)[N-]C(=O)NC1=O	ZINC000085994241	179214728	/nfs/dbraw/zinc/21/47/28/179214728.db2.gz	BEUOHHAWGYHVAZ-UHFFFAOYSA-N	-1	3	296.327	-1.062	50	0		CAAAHM
O=C(CN1CC(=O)[N-]C1=O)N1CC[C@@]2(C1)CCCNC2=O	ZINC000091617066	180208999	/nfs/dbraw/zinc/20/89/99/180208999.db2.gz	OCGGRACYFHAFQW-CYBMUJFWSA-N	-1	3	294.311	-1.333	50	0		CAAAHM
O=C(CN1CC(=O)[N-]C1=O)N1CC[C@]2(C1)CCCNC2=O	ZINC000091617065	180209036	/nfs/dbraw/zinc/20/90/36/180209036.db2.gz	OCGGRACYFHAFQW-ZDUSSCGKSA-N	-1	3	294.311	-1.333	50	0		CAAAHM
CCCN1CC[C@H](NC(=O)Cn2[n-]nnc2=N)C1	ZINC000584901781	372759271	/nfs/dbraw/zinc/75/92/71/372759271.db2.gz	OOIXFZCQLOJLRJ-QMMMGPOBSA-N	-1	3	253.310	-1.314	50	0		CAAAHM
O=c1[n-]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1Cl	ZINC000002526847	372761156	/nfs/dbraw/zinc/76/11/56/372761156.db2.gz	LDCUBKKZHSYQTJ-TYQACLPBSA-N	-1	3	278.648	-2.199	50	0		CAAAHM
O=C(NCc1ccco1)C(=O)Nc1c[nH]c(=O)[n-]c1=O	ZINC000012409949	372788512	/nfs/dbraw/zinc/78/85/12/372788512.db2.gz	ZOPNYQODAWPBGI-UHFFFAOYSA-N	-1	3	278.224	-1.089	50	0		CAAAHM
O=C(NCc1ccccn1)C(=O)Nc1c[nH]c(=O)[n-]c1=O	ZINC000013723563	372790645	/nfs/dbraw/zinc/79/06/45/372790645.db2.gz	KZJLKPFSJJPZGX-UHFFFAOYSA-N	-1	3	289.251	-1.287	50	0		CAAAHM
Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1	ZINC000016051666	372792443	/nfs/dbraw/zinc/79/24/43/372792443.db2.gz	HCAJQHYUCKICQH-VPENINKCSA-N	-1	3	283.244	-2.364	50	0	endogenous,in-man	CAAAHM
CN1CCN(S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)CC1	ZINC000033327125	372812839	/nfs/dbraw/zinc/81/28/39/372812839.db2.gz	HNTVWVDLMPSHRK-UHFFFAOYSA-N	-1	3	274.302	-1.588	50	0		CAAAHM
COC(=O)C=C(Nc1c[nH]c(=O)[n-]c1=O)C(=O)OC	ZINC000100546226	372897573	/nfs/dbraw/zinc/89/75/73/372897573.db2.gz	VAOSHIBRYOHCAY-HWKANZROSA-N	-1	3	269.213	-1.295	50	0		CAAAHM
O=C1c2ccccc2[C@]2(O)Nc3[nH]c(=O)[n-]c(=O)c3[C@]12O	ZINC000000351017	372919258	/nfs/dbraw/zinc/91/92/58/372919258.db2.gz	SHOWDRCJBCGVQW-QWHCGFSZSA-N	-1	3	287.231	-1.282	50	0	biogenic	CAAAHM
O=C(C[C@@H]1NC(=O)[N-]C1=O)NCCCn1ccccc1=O	ZINC000216046298	373213516	/nfs/dbraw/zinc/21/35/16/373213516.db2.gz	PCAVERLDRYNGSE-VIFPVBQESA-N	-1	3	292.295	-1.047	50	0		CAAAHM
O=S(=O)([O-])C[C@H](O)CNCC(O)(CO)CO	ZINC000216646101	373213710	/nfs/dbraw/zinc/21/37/10/373213710.db2.gz	VSYHCKXVRCHDRG-ZCFIWIBFSA-N	-1	3	259.280	-3.460	50	0		CAAAHM
O=C(C[C@H]1NC(=O)[N-]C1=O)NCCCn1ccccc1=O	ZINC000216046248	373214472	/nfs/dbraw/zinc/21/44/72/373214472.db2.gz	PCAVERLDRYNGSE-SECBINFHSA-N	-1	3	292.295	-1.047	50	0		CAAAHM
O=C(Cc1c[nH]c(=O)[n-]c1=O)N[C@H]1C[C@@H]2OCC[C@H]12	ZINC000220374241	373227773	/nfs/dbraw/zinc/22/77/73/373227773.db2.gz	CSBSUZIJSIZNHK-VGMNWLOBSA-N	-1	3	265.269	-1.101	50	0		CAAAHM
N[C@@H](CO)C(=O)NCc1cccc(-c2nnn[n-]2)c1	ZINC000222406432	373233527	/nfs/dbraw/zinc/23/35/27/373233527.db2.gz	WVIVBVJTPJXKOR-VIFPVBQESA-N	-1	3	262.273	-1.198	50	0		CAAAHM
N[C@@H](CO)C(=O)NCc1cccc(-c2nn[n-]n2)c1	ZINC000222406432	373233532	/nfs/dbraw/zinc/23/35/32/373233532.db2.gz	WVIVBVJTPJXKOR-VIFPVBQESA-N	-1	3	262.273	-1.198	50	0		CAAAHM
O=C(C[C@@H]1NC(=O)[N-]C1=O)NCCCn1cccn1	ZINC000052518587	373307979	/nfs/dbraw/zinc/30/79/79/373307979.db2.gz	NWRQFVTZPAOGRV-QMMMGPOBSA-N	-1	3	265.273	-1.013	50	0		CAAAHM
O=C(C[C@H]1NC(=O)[N-]C1=O)NCCCn1cccn1	ZINC000052518585	373308801	/nfs/dbraw/zinc/30/88/01/373308801.db2.gz	NWRQFVTZPAOGRV-MRVPVSSYSA-N	-1	3	265.273	-1.013	50	0		CAAAHM
CCN[C@@H]1N[C@@H](N)N[C@H](Oc2ccc(=O)[n-]n2)N1	ZINC000035047120	373336345	/nfs/dbraw/zinc/33/63/45/373336345.db2.gz	IIVBLGWDQZZADP-HLTSFMKQSA-N	-1	3	255.282	-2.650	50	0		CAAAHM
C[C@H](O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O)[C@H]1N)C(=O)[O-]	ZINC000005706548	373581684	/nfs/dbraw/zinc/58/16/84/373581684.db2.gz	MSFSPUZXLOGKHJ-PRBAGFKUSA-N	-1	3	251.235	-2.758	50	0	in-vitro	CAAAHM
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1[O-]	ZINC000001707733	373649557	/nfs/dbraw/zinc/64/95/57/373649557.db2.gz	QXDXBKZJFLRLCM-UAKXSSHOSA-N	-1	3	260.202	-3.146	50	0		CAAAHM
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc[n-]c2=O	ZINC000034149906	373666694	/nfs/dbraw/zinc/66/66/94/373666694.db2.gz	HPHXOIULGYVAKW-IOSLPCCCSA-N	-1	3	282.256	-1.615	50	0	in-vitro	CAAAHM
CN(CC(N)=O)S(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O	ZINC000065562827	373782068	/nfs/dbraw/zinc/78/20/68/373782068.db2.gz	BWWSZEOHVBQJHT-UHFFFAOYSA-N	-1	3	297.292	-1.324	50	0		CAAAHM
Cc1nc2c(c(=O)[n-]1)CN(C(=O)CN1C(=O)CNC1=O)C2	ZINC000095380026	374100821	/nfs/dbraw/zinc/10/08/21/374100821.db2.gz	ZSLYCPKHTORECM-UHFFFAOYSA-N	-1	3	291.267	-1.528	50	0		CAAAHM
O=C1NCCN2C(=Nc3ncccn3)NC([O-])=C[C@@H]12	ZINC000015109392	296350412	/nfs/dbraw/zinc/35/04/12/296350412.db2.gz	QENXBSQXZHPPHG-ZETCQYMHSA-N	-1	3	260.257	-1.025	50	0		CAAAHM
CCOCCN1CCN(C(=O)Cc2nn[n-]n2)C[C@@H](O)C1	ZINC000097638088	286084774	/nfs/dbraw/zinc/08/47/74/286084774.db2.gz	FOJVINKAACTRHI-JTQLQIEISA-N	-1	3	298.347	-1.716	50	0		CAAAHM
O=C(C[C@@H]1NC(=O)[N-]C1=O)NCCNc1ncccn1	ZINC000049094860	409396874	/nfs/dbraw/zinc/39/68/74/409396874.db2.gz	QBAVKNBVYDTPHD-ZETCQYMHSA-N	-1	3	278.272	-1.397	50	0		CAAAHM
CSCC[C@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-]	ZINC000004772825	170014442	/nfs/dbraw/zinc/01/44/42/170014442.db2.gz	RVYROZPGBCVYJK-FXQIFTODSA-N	-1	3	283.371	-1.060	50	0		CAAAHM
CN1CCN(C(=O)C(=O)Nc2c[nH]c(=O)[n-]c2=O)CC1	ZINC000020713713	171269817	/nfs/dbraw/zinc/26/98/17/171269817.db2.gz	YQTPOUJFXRVVRT-UHFFFAOYSA-N	-1	3	281.272	-2.224	50	0		CAAAHM
O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=S)[n-]1	ZINC000020807504	171273138	/nfs/dbraw/zinc/27/31/38/171273138.db2.gz	GJTBSTBJLVYKAU-PXBUCIJWSA-N	-1	3	260.271	-1.483	50	0	in-vitro	CAAAHM
CS(=O)(=O)N1CCO[C@@H](CNC(=O)c2c[n-]nn2)C1	ZINC000072149123	176326754	/nfs/dbraw/zinc/32/67/54/176326754.db2.gz	FUGXHNTUBCZLPO-ZETCQYMHSA-N	-1	3	289.317	-1.805	50	0		CAAAHM
CS(=O)(=O)N1CCO[C@@H](CNC(=O)c2cnn[n-]2)C1	ZINC000072149123	176326756	/nfs/dbraw/zinc/32/67/56/176326756.db2.gz	FUGXHNTUBCZLPO-ZETCQYMHSA-N	-1	3	289.317	-1.805	50	0		CAAAHM
CS(=O)(=O)N1CCO[C@@H](CNC(=O)c2cn[n-]n2)C1	ZINC000072149123	176326757	/nfs/dbraw/zinc/32/67/57/176326757.db2.gz	FUGXHNTUBCZLPO-ZETCQYMHSA-N	-1	3	289.317	-1.805	50	0		CAAAHM
CS(=O)(=O)N1CCO[C@H](CNC(=O)c2c[n-]nn2)C1	ZINC000072149122	176326963	/nfs/dbraw/zinc/32/69/63/176326963.db2.gz	FUGXHNTUBCZLPO-SSDOTTSWSA-N	-1	3	289.317	-1.805	50	0		CAAAHM
CS(=O)(=O)N1CCO[C@H](CNC(=O)c2cnn[n-]2)C1	ZINC000072149122	176326966	/nfs/dbraw/zinc/32/69/66/176326966.db2.gz	FUGXHNTUBCZLPO-SSDOTTSWSA-N	-1	3	289.317	-1.805	50	0		CAAAHM
CS(=O)(=O)N1CCO[C@H](CNC(=O)c2cn[n-]n2)C1	ZINC000072149122	176326968	/nfs/dbraw/zinc/32/69/68/176326968.db2.gz	FUGXHNTUBCZLPO-SSDOTTSWSA-N	-1	3	289.317	-1.805	50	0		CAAAHM
O=C(NCCS(=O)(=O)N1CCCC1)c1c[n-]nn1	ZINC000072173972	176333542	/nfs/dbraw/zinc/33/35/42/176333542.db2.gz	KOHCKBDYQDQIIZ-UHFFFAOYSA-N	-1	3	273.318	-1.040	50	0		CAAAHM
O=C(NCCS(=O)(=O)N1CCCC1)c1cnn[n-]1	ZINC000072173972	176333543	/nfs/dbraw/zinc/33/35/43/176333543.db2.gz	KOHCKBDYQDQIIZ-UHFFFAOYSA-N	-1	3	273.318	-1.040	50	0		CAAAHM
O=C(NCCS(=O)(=O)N1CCCC1)c1cn[n-]n1	ZINC000072173972	176333544	/nfs/dbraw/zinc/33/35/44/176333544.db2.gz	KOHCKBDYQDQIIZ-UHFFFAOYSA-N	-1	3	273.318	-1.040	50	0		CAAAHM
COC(=O)c1cc2c([n-]c1=O)n(C)c(=O)n(C)c2=O	ZINC000017064675	277424680	/nfs/dbraw/zinc/42/46/80/277424680.db2.gz	PYSLFDMYTBJRRX-UHFFFAOYSA-N	-1	3	265.225	-1.288	50	0		CAAAHM
CC(C)[C@H](N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-]	ZINC000005230949	280333890	/nfs/dbraw/zinc/33/38/90/280333890.db2.gz	WMPHKXHNUNRGGX-CSMHCCOUSA-N	-1	3	251.304	-1.157	50	0		CAAAHM
Cn1c2c(c(=O)n(C)c1=O)[C@]([O-])(C(F)(F)F)C(=O)N2	ZINC000002415210	294175540	/nfs/dbraw/zinc/17/55/40/294175540.db2.gz	HWFILEBEQNLRCQ-MRVPVSSYSA-N	-1	3	279.174	-1.214	50	0		CAAAHM
C[C@@H]1CN(C(=O)CN2CC(=O)[N-]C2=O)C[C@@H](C)N1	ZINC000153402838	330643512	/nfs/dbraw/zinc/64/35/12/330643512.db2.gz	IOUFZKJBWOKLHC-HTQZYQBOSA-N	-1	3	254.290	-1.253	50	0		CAAAHM
O=C([O-])[C@H](O)CNC(=O)NC[C@@H]1CN2CCC[C@@H]2CO1	ZINC000217787572	545532130	/nfs/dbraw/zinc/53/21/30/545532130.db2.gz	WYDJNSVQUZLVEF-OPRDCNLKSA-N	-1	3	287.316	-1.406	50	0		CAAAHM
O=C([O-])[C@H](O)CNC(=O)NC[C@@H]1CN2CCC[C@H]2CO1	ZINC000252562736	545549811	/nfs/dbraw/zinc/54/98/11/545549811.db2.gz	WYDJNSVQUZLVEF-IVZWLZJFSA-N	-1	3	287.316	-1.406	50	0		CAAAHM
C[C@H](NC(N)=O)C(=O)N(CCN(C)C)CC(=O)[O-]	ZINC000225904456	596903030	/nfs/dbraw/zinc/90/30/30/596903030.db2.gz	MHGHKGHXJBYKHN-ZETCQYMHSA-N	-1	3	260.294	-1.482	50	0		CAAAHM
CN(C)CCN(CC(=O)[O-])C(=O)CN1CCN(C)C1=O	ZINC000823692171	776469487	/nfs/dbraw/zinc/46/94/87/776469487.db2.gz	LMMXBEXOLIEYMS-UHFFFAOYSA-N	-1	3	286.332	-1.171	50	0		CAAAHM
O=C([O-])CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000005157115	304046439	/nfs/dbraw/zinc/04/64/39/304046439.db2.gz	KTNVTDIFZTZBJY-RBLKWDMZSA-N	-1	3	277.317	-1.609	50	0	in-vitro	CAAAHM
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCOCC1	ZINC000000223847	291457242	/nfs/dbraw/zinc/45/72/42/291457242.db2.gz	GFDUBUFBBBICKG-UHFFFAOYSA-N	-1	3	275.286	-1.607	50	0		CAAAHM
CCOC([O-])=NC(=O)c1cn(CCO)c(=O)[nH]c1=O	ZINC000001400757	372753231	/nfs/dbraw/zinc/75/32/31/372753231.db2.gz	JHSOFNUZHZYCMY-UHFFFAOYSA-N	-1	3	271.229	-1.585	50	0		CAAAHM
CCOC(=O)[N-]C(=O)c1cn(CCO)c(=O)[nH]c1=O	ZINC000001400757	372753234	/nfs/dbraw/zinc/75/32/34/372753234.db2.gz	JHSOFNUZHZYCMY-UHFFFAOYSA-N	-1	3	271.229	-1.585	50	0		CAAAHM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Cl	ZINC000001728740	372757160	/nfs/dbraw/zinc/75/71/60/372757160.db2.gz	LDCUBKKZHSYQTJ-UAKXSSHOSA-N	-1	3	278.648	-2.199	50	0		CAAAHM
O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000012358753	372788440	/nfs/dbraw/zinc/78/84/40/372788440.db2.gz	UGQMRVRMYYASKQ-UHTZMRCNSA-N	-1	3	268.229	-1.857	50	0	endogenous,in-man	CAAAHM
O=c1[n-]cnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1	ZINC000016382933	372795791	/nfs/dbraw/zinc/79/57/91/372795791.db2.gz	VGONTNSXDCQUGY-XVMARJQXSA-N	-1	3	252.230	-1.240	50	0		CAAAHM
O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000016951611	372794355	/nfs/dbraw/zinc/79/43/55/372794355.db2.gz	UGQMRVRMYYASKQ-CMEPRQAFSA-N	-1	3	268.229	-2.269	50	0	biogenic,in-vitro	CAAAHM
Nc1nc2c(c(=O)[n-]1)NC([C@H](O)[C@H](O)C=O)CN2	ZINC000004096578	372768583	/nfs/dbraw/zinc/76/85/83/372768583.db2.gz	YQIFAMYNGGOTFB-XINAWCOVSA-N	-1	3	255.234	-2.436	50	0	endogenous,in-man	CAAAHM
NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]	ZINC000004533506	372773050	/nfs/dbraw/zinc/77/30/50/372773050.db2.gz	ADZGCWWDPFDHCY-SSDOTTSWSA-N	-1	3	269.261	-2.404	50	0		CAAAHM
NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	ZINC000004533506	372773060	/nfs/dbraw/zinc/77/30/60/372773060.db2.gz	ADZGCWWDPFDHCY-SSDOTTSWSA-N	-1	3	269.261	-2.404	50	0		CAAAHM
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NCC(=O)[O-]	ZINC000004361922	372786829	/nfs/dbraw/zinc/78/68/29/372786829.db2.gz	CYEHGPOFDLEWQG-RNFRBKRXSA-N	-1	3	280.302	-1.428	50	0		CAAAHM
O=c1c2ccccc2c(=O)c1=NNc1c[nH]c(=O)[n-]c1=O	ZINC000000310935	372814243	/nfs/dbraw/zinc/81/42/43/372814243.db2.gz	XZDCOAUYRFDSAD-UHFFFAOYSA-N	-1	3	284.231	-1.260	50	0		CAAAHM
CCOCCN1CCN(C(=O)Cc2nn[n-]n2)C[C@H](O)C1	ZINC000097638087	372895520	/nfs/dbraw/zinc/89/55/20/372895520.db2.gz	FOJVINKAACTRHI-SNVBAGLBSA-N	-1	3	298.347	-1.716	50	0		CAAAHM
COC(=O)C=C(Nc1c[nH]c(=O)[n-]c1=O)C(=O)OC	ZINC000100546228	372898586	/nfs/dbraw/zinc/89/85/86/372898586.db2.gz	VAOSHIBRYOHCAY-HYXAFXHYSA-N	-1	3	269.213	-1.295	50	0		CAAAHM
O=C1c2ccccc2[C@@]2(O)Nc3[nH]c(=O)[n-]c(=O)c3[C@]12O	ZINC000000351016	372919069	/nfs/dbraw/zinc/91/90/69/372919069.db2.gz	SHOWDRCJBCGVQW-STQMWFEESA-N	-1	3	287.231	-1.282	50	0		CAAAHM
O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=S)[n-]1	ZINC000082058668	372962503	/nfs/dbraw/zinc/96/25/03/372962503.db2.gz	GJTBSTBJLVYKAU-JPCMASIJSA-N	-1	3	260.271	-1.483	50	0		CAAAHM
COC(=O)Cc1nc2c(=O)[nH]c(=O)n(C)c2[n-]c1=O	ZINC000138803263	372957367	/nfs/dbraw/zinc/95/73/67/372957367.db2.gz	MJZUHBDXVKLROZ-UHFFFAOYSA-N	-1	3	266.213	-1.974	50	0		CAAAHM
Cn1ncc2c1nc(CN1CCO[C@@H](C(N)=O)C1)[n-]c2=O	ZINC000051131861	373023762	/nfs/dbraw/zinc/02/37/62/373023762.db2.gz	RHTVUKIPGZIDLX-MRVPVSSYSA-N	-1	3	292.299	-1.657	50	0		CAAAHM
Cn1nnnc1SCCNC(=O)CN1CC(=O)[N-]C1=O	ZINC000215376818	373212198	/nfs/dbraw/zinc/21/21/98/373212198.db2.gz	RJKMTYGEXKUHTQ-UHFFFAOYSA-N	-1	3	299.316	-2.030	50	0		CAAAHM
O=S(=O)([O-])C[C@@H](O)CNCC(O)(CO)CO	ZINC000216646146	373213783	/nfs/dbraw/zinc/21/37/83/373213783.db2.gz	VSYHCKXVRCHDRG-LURJTMIESA-N	-1	3	259.280	-3.460	50	0		CAAAHM
O=C(NCc1ccncc1)C(=O)Nc1c[nH]c(=O)[n-]c1=O	ZINC000012324177	373217433	/nfs/dbraw/zinc/21/74/33/373217433.db2.gz	CDKBLISJJDHOHX-UHFFFAOYSA-N	-1	3	289.251	-1.287	50	0		CAAAHM
COCc1nc(CNC(=O)CN2CC(=O)[N-]C2=O)no1	ZINC000218811740	373222661	/nfs/dbraw/zinc/22/26/61/373222661.db2.gz	BFSIYTRASWUTLG-UHFFFAOYSA-N	-1	3	283.244	-1.616	50	0		CAAAHM
O=C(Nc1c[nH]c(=O)[n-]c1=O)C(=O)N1CCOCC1	ZINC000012391597	373244026	/nfs/dbraw/zinc/24/40/26/373244026.db2.gz	PQTGHMSRZOPVBT-UHFFFAOYSA-N	-1	3	268.229	-2.140	50	0		CAAAHM
O=S(=O)([O-])C[C@H](O)CNC(CO)(CO)CO	ZINC000001611595	373247312	/nfs/dbraw/zinc/24/73/12/373247312.db2.gz	RZQXOGQSPBYUKH-ZCFIWIBFSA-N	-1	3	259.280	-3.460	50	0	in-vitro	CAAAHM
C[C@H](O[C@@H]1[C@H](N)[C@H](O)O[C@@H](CO)[C@H]1O)C(=O)[O-]	ZINC000254624558	373305364	/nfs/dbraw/zinc/30/53/64/373305364.db2.gz	MSFSPUZXLOGKHJ-DFBPBFKNSA-N	-1	3	251.235	-2.758	50	0		CAAAHM
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NCC(=O)[O-]	ZINC000003656441	373430179	/nfs/dbraw/zinc/43/01/79/373430179.db2.gz	CYEHGPOFDLEWQG-NKWVEPMBSA-N	-1	3	280.302	-1.428	50	0		CAAAHM
CCN1CCN(Cc2c(=O)[nH]c(=O)[nH]c2C(=O)[O-])CC1	ZINC000206582500	373652705	/nfs/dbraw/zinc/65/27/05/373652705.db2.gz	ZDIDYRRTNXYAFO-UHFFFAOYSA-N	-1	3	282.300	-1.101	50	0		CAAAHM
CNc1nc2c(nc[n-]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000103156932	373653628	/nfs/dbraw/zinc/65/36/28/373653628.db2.gz	LZMXAHTVDAQHAM-KQYNXXCUSA-N	-1	3	297.271	-2.227	50	0		CAAAHM
O=C(Cn1ncccc1=O)N1CC(n2c([O-])coc2=O)C1	ZINC000252492174	373655040	/nfs/dbraw/zinc/65/50/40/373655040.db2.gz	MFEBBJNCCBMYPH-UHFFFAOYSA-N	-1	3	292.251	-1.567	50	0		CAAAHM
C[C@H]1CN(C(=O)CN2CC(=O)[N-]C2=O)C[C@H](C)N1	ZINC000153402711	373838371	/nfs/dbraw/zinc/83/83/71/373838371.db2.gz	IOUFZKJBWOKLHC-YUMQZZPRSA-N	-1	3	254.290	-1.253	50	0		CAAAHM
CSCC[C@H](N[C@@H]1CS(=O)(=O)C[C@H]1O)C(=O)[O-]	ZINC000002317184	374047974	/nfs/dbraw/zinc/04/79/74/374047974.db2.gz	RVYROZPGBCVYJK-XLPZGREQSA-N	-1	3	283.371	-1.060	50	0		CAAAHM
Cc1nc(C)c(CC(=O)N2CCNC(=O)C2)c(=O)[n-]1	ZINC000031223522	374143572	/nfs/dbraw/zinc/14/35/72/374143572.db2.gz	GRBXXDOVBDXXQE-UHFFFAOYSA-N	-1	3	264.285	-1.112	50	0		CAAAHM
CN(C(=O)C[C@@H]1NC(=O)[N-]C1=O)[C@@H]1CCS(=O)(=O)C1	ZINC000042813282	374200449	/nfs/dbraw/zinc/20/04/49/374200449.db2.gz	FBGKWXFAIPLWGS-RQJHMYQMSA-N	-1	3	289.313	-1.770	50	0		CAAAHM
O=C(C[C@H]1NC(=O)[N-]C1=O)NCCNc1ncccn1	ZINC000049094858	409397619	/nfs/dbraw/zinc/39/76/19/409397619.db2.gz	QBAVKNBVYDTPHD-SSDOTTSWSA-N	-1	3	278.272	-1.397	50	0		CAAAHM
CSCC[C@@H](N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-]	ZINC000004772824	170014465	/nfs/dbraw/zinc/01/44/65/170014465.db2.gz	RVYROZPGBCVYJK-PRJMDXOYSA-N	-1	3	283.371	-1.060	50	0		CAAAHM
O=c1[n-]cnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000005127789	170068668	/nfs/dbraw/zinc/06/86/68/170068668.db2.gz	UGQMRVRMYYASKQ-CRKDRTNXSA-N	-1	3	268.229	-2.269	50	0	world	CAAAHM
O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008652274	170343837	/nfs/dbraw/zinc/34/38/37/170343837.db2.gz	UGQMRVRMYYASKQ-HUEBKHCJSA-N	-1	3	268.229	-2.269	50	0	biogenic,in-vitro	CAAAHM
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000008830751	170357144	/nfs/dbraw/zinc/35/71/44/170357144.db2.gz	FPGSEBKFEJEOSA-AJFJRRQVSA-N	-1	3	299.243	-3.393	50	0	in-vitro	CAAAHM
O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=S)[n-]1	ZINC000008869287	170357663	/nfs/dbraw/zinc/35/76/63/170357663.db2.gz	GJTBSTBJLVYKAU-UCVXFZOQSA-N	-1	3	260.271	-1.483	50	0		CAAAHM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1F	ZINC000022010060	171349189	/nfs/dbraw/zinc/34/91/89/171349189.db2.gz	FHIDNBAQOFJWCA-BYPJNBLXSA-N	-1	3	262.193	-2.713	50	0		CAAAHM
CN1CCN(Cc2c(=O)[nH]c(=O)[nH]c2C(=O)[O-])CC1	ZINC000044903981	175275013	/nfs/dbraw/zinc/27/50/13/175275013.db2.gz	WSFYFWFKIDWILT-UHFFFAOYSA-N	-1	3	268.273	-1.491	50	0		CAAAHM
[NH3+][C@@H]1CC[C@@H]([N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)C1	ZINC000071751446	176260194	/nfs/dbraw/zinc/26/01/94/176260194.db2.gz	FLQJWMPYZHNFHO-PHDIDXHHSA-N	-1	3	274.302	-1.779	50	0		CAAAHM
CCNC(=O)CN1CCN(CCc2nnn[n-]2)C[C@@H](O)C1	ZINC000217776320	262344552	/nfs/dbraw/zinc/34/45/52/262344552.db2.gz	VJSIZKWNNFPPEE-SNVBAGLBSA-N	-1	3	297.363	-2.143	50	0		CAAAHM
CCNC(=O)CN1CCN(CCc2nn[n-]n2)C[C@@H](O)C1	ZINC000217776320	262344553	/nfs/dbraw/zinc/34/45/53/262344553.db2.gz	VJSIZKWNNFPPEE-SNVBAGLBSA-N	-1	3	297.363	-2.143	50	0		CAAAHM
CC(C)[C@H](N[C@@H]1CS(=O)(=O)C[C@H]1O)C(=O)[O-]	ZINC000245232508	280333917	/nfs/dbraw/zinc/33/39/17/280333917.db2.gz	WMPHKXHNUNRGGX-PRJMDXOYSA-N	-1	3	251.304	-1.157	50	0		CAAAHM
CC(C)[C@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-]	ZINC000005230950	280335851	/nfs/dbraw/zinc/33/58/51/280335851.db2.gz	WMPHKXHNUNRGGX-FXQIFTODSA-N	-1	3	251.304	-1.157	50	0		CAAAHM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F	ZINC000001078624	326793054	/nfs/dbraw/zinc/79/30/54/326793054.db2.gz	FHIDNBAQOFJWCA-UAKXSSHOSA-N	-1	3	262.193	-2.713	50	0	world	CAAAHM
O=C(NCc1nnc2c(=O)[nH]ccn12)c1c[n-]nn1	ZINC000238821162	545553029	/nfs/dbraw/zinc/55/30/29/545553029.db2.gz	CRKHOHRTWIZODG-UHFFFAOYSA-N	-1	3	260.217	-1.122	50	0		CAAAHM
O=C(NCc1nnc2c(=O)[nH]ccn12)c1cnn[n-]1	ZINC000238821162	545553032	/nfs/dbraw/zinc/55/30/32/545553032.db2.gz	CRKHOHRTWIZODG-UHFFFAOYSA-N	-1	3	260.217	-1.122	50	0		CAAAHM
O=C(NCc1nnc2c(=O)[nH]ccn12)c1cn[n-]n1	ZINC000238821162	545553034	/nfs/dbraw/zinc/55/30/34/545553034.db2.gz	CRKHOHRTWIZODG-UHFFFAOYSA-N	-1	3	260.217	-1.122	50	0		CAAAHM
O=C([O-])[C@@H](O)CNC(=O)NC[C@@H]1CN2CCC[C@H]2CO1	ZINC000091674956	545560325	/nfs/dbraw/zinc/56/03/25/545560325.db2.gz	WYDJNSVQUZLVEF-AEJSXWLSSA-N	-1	3	287.316	-1.406	50	0		CAAAHM
O=C([O-])[C@@H](O)CNC(=O)NC[C@@H]1CN2CCC[C@@H]2CO1	ZINC000091674953	545560357	/nfs/dbraw/zinc/56/03/57/545560357.db2.gz	WYDJNSVQUZLVEF-BBBLOLIVSA-N	-1	3	287.316	-1.406	50	0		CAAAHM