smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N=c1nn[n-]n1CC(=O)N1CCN2C(=O)OC[C@H]2C1	ZINC001506425911	893932330	/nfs/dbraw/zinc/93/23/30/893932330.db2.gz	SMVBFQKITZQSRQ-ZCFIWIBFSA-N	-1	0	267.249	-2.251	50	0		CAAARM
O=S(=O)([O-])C[C@H](O)CN1CCN(CCO)CC1	ZINC000095953051	185040497	/nfs/dbraw/zinc/04/04/97/185040497.db2.gz	GIZQLVPDAOBAFN-SECBINFHSA-N	-1	0	268.335	-2.155	50	0	in-vitro	CAAARM
C[C@H](NC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)[O-]	ZINC000037434940	299208860	/nfs/dbraw/zinc/20/88/60/299208860.db2.gz	DOAQTFFVQLHJEU-BQBZGAKWSA-N	-1	0	264.303	-1.000	50	0		CAAARM
O=C([O-])CCN1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000095370534	304052913	/nfs/dbraw/zinc/05/29/13/304052913.db2.gz	ICWAORVETDZPDS-VHSXEESVSA-N	-1	0	292.357	-1.763	50	0		CAAARM
CN(CC(=O)N1CCOC[C@@H]1C(=O)[O-])S(C)(=O)=O	ZINC000299749046	200856110	/nfs/dbraw/zinc/85/61/10/200856110.db2.gz	IYSQECFHXZIHOE-SSDOTTSWSA-N	-1	0	280.302	-1.810	50	0		CAAARM
Cn1c2nc(N)n(CC(=O)[O-])c2c(=O)n(C)c1=O	ZINC000000087646	372750759	/nfs/dbraw/zinc/75/07/59/372750759.db2.gz	RBFJYNFXYBVOLV-UHFFFAOYSA-N	-1	0	253.218	-1.900	50	0		CAAARM
Cn1c2c(ncn2CCC(=O)[O-])c(=O)n(C)c1=O	ZINC000000389314	372750985	/nfs/dbraw/zinc/75/09/85/372750985.db2.gz	YMSSDNFPYMXKIQ-UHFFFAOYSA-N	-1	0	252.230	-1.092	50	0		CAAARM
Nc1nc2c(ncn2CCOC[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000001532183	372754256	/nfs/dbraw/zinc/75/42/56/372754256.db2.gz	NZVORGQIEFTOQZ-UHFFFAOYSA-N	-1	0	289.188	-1.146	50	0	investigational	CAAARM
O=C([O-])CNC(=O)Cn1nnc2ccccc2c1=O	ZINC000002340400	372761472	/nfs/dbraw/zinc/76/14/72/372761472.db2.gz	PPZSRNLLHXLNCA-UHFFFAOYSA-N	-1	0	262.225	-1.008	50	0		CAAARM
CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	ZINC000002556497	372761932	/nfs/dbraw/zinc/76/19/32/372761932.db2.gz	GHONIQQBOSTHSL-UHFFFAOYSA-N	-1	0	289.288	-1.172	50	0		CAAARM
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000002558958	372762382	/nfs/dbraw/zinc/76/23/82/372762382.db2.gz	BALLJDWBMKIZEF-FSPLSTOPSA-N	-1	0	259.262	-1.654	50	0		CAAARM
O=C([O-])CNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	ZINC000002584653	372763796	/nfs/dbraw/zinc/76/37/96/372763796.db2.gz	GKZUIFYTNMKFAF-UHFFFAOYSA-N	-1	0	299.264	-1.421	50	0		CAAARM
O=C([O-])CCC(=O)NCCNC(=O)[C@@H]1CCCNC1=O	ZINC000002960296	372764033	/nfs/dbraw/zinc/76/40/33/372764033.db2.gz	DFRZZJZFBNMXCI-MRVPVSSYSA-N	-1	0	285.300	-1.390	50	0		CAAARM
O=C([O-])c1cnc2c(c1)c(=O)[nH]c(=O)n2CCO	ZINC000012505415	372787898	/nfs/dbraw/zinc/78/78/98/372787898.db2.gz	RQLDHDKEQAQBQX-UHFFFAOYSA-N	-1	0	251.198	-1.225	50	0		CAAARM
Cn1c(=O)cc(C(=O)[O-])c2c(=O)n(C)c(=O)n(C)c21	ZINC000013362670	372789008	/nfs/dbraw/zinc/78/90/08/372789008.db2.gz	QPOKSOPWDKMKKE-UHFFFAOYSA-N	-1	0	265.225	-1.366	50	0		CAAARM
O=S(=O)([O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000013551958	372790536	/nfs/dbraw/zinc/79/05/36/372790536.db2.gz	OKUVUONOJCDUJY-PQMKYFCFSA-N	-1	0	260.220	-3.394	50	0		CAAARM
O=P([O-])([O-])OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O	ZINC000004096690	372767497	/nfs/dbraw/zinc/76/74/97/372767497.db2.gz	BGWGXPAPYGQALX-ARQDHWQXSA-N	-1	0	260.135	-3.103	50	0	endogenous,in-man	CAAARM
O=C([N-][C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(F)(F)F	ZINC000005085906	372774396	/nfs/dbraw/zinc/77/43/96/372774396.db2.gz	ZXNYUXIMAXVSFN-HGVZOGFYSA-N	-1	0	275.179	-2.535	50	0	in-vitro	CAAARM
COCCn1c(=O)[nH]c(=O)c2c1NC(=O)C[C@@H]2C(=O)[O-]	ZINC000019702666	372797291	/nfs/dbraw/zinc/79/72/91/372797291.db2.gz	UIOIPHFQPYILSZ-YFKPBYRVSA-N	-1	0	283.240	-1.307	50	0		CAAARM
O=C([O-])CNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000025626153	372802565	/nfs/dbraw/zinc/80/25/65/372802565.db2.gz	QEHGETHQXBNOTO-DOAVWBMOSA-N	-1	0	253.207	-4.377	50	0		CAAARM
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@@H](O)CO)N1	ZINC000025626495	372802891	/nfs/dbraw/zinc/80/28/91/372802891.db2.gz	AGZXTDUDXXPCMJ-PAMBMQIZSA-N	-1	0	253.276	-2.823	50	0		CAAARM
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)[O-]	ZINC000036781806	372816457	/nfs/dbraw/zinc/81/64/57/372816457.db2.gz	RYMWIZMSOQQWBO-UHFFFAOYSA-N	-1	0	252.292	-1.095	50	0		CAAARM
O=C([O-])CCn1cc(CN2CCOCC2)c(=O)[nH]c1=O	ZINC000061957884	372854779	/nfs/dbraw/zinc/85/47/79/372854779.db2.gz	RPZLAGMJSAKBJZ-UHFFFAOYSA-N	-1	0	283.284	-1.157	50	0		CAAARM
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)N1	ZINC000015922261	372883120	/nfs/dbraw/zinc/88/31/20/372883120.db2.gz	JEPVUMTVFPQKQE-JKVYXWIHSA-N	-1	0	283.302	-3.462	50	0		CAAARM
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)N1	ZINC000015922262	372883862	/nfs/dbraw/zinc/88/38/62/372883862.db2.gz	JEPVUMTVFPQKQE-WCOPOEHTSA-N	-1	0	283.302	-3.462	50	0		CAAARM
O=C(CSc1n[nH]c(=O)[n-]c1=O)N1CCOCC1	ZINC000000138172	372906858	/nfs/dbraw/zinc/90/68/58/372906858.db2.gz	JLGFOCZSVZBJDU-UHFFFAOYSA-N	-1	0	272.286	-1.591	50	0		CAAARM
C[C@@H](C(=O)[O-])N(C)C(=O)CN1CCCS1(=O)=O	ZINC000262253534	372933986	/nfs/dbraw/zinc/93/39/86/372933986.db2.gz	ZOZBXQAXWSSKJH-ZETCQYMHSA-N	-1	0	264.303	-1.047	50	0		CAAARM
C[C@@H](O)[C@@H](N1CCN(CCO)CC1)S(=O)(=O)[O-]	ZINC000034268959	372985626	/nfs/dbraw/zinc/98/56/26/372985626.db2.gz	LCGUXTXBJRROED-BDAKNGLRSA-N	-1	0	268.335	-1.809	50	0		CAAARM
Cn1c(=O)ccn(CC(=O)N2CC[C@](C)(C(=O)[O-])C2)c1=O	ZINC000062913837	373110349	/nfs/dbraw/zinc/11/03/49/373110349.db2.gz	PVJZOCGGNFXEDS-ZDUSSCGKSA-N	-1	0	295.295	-1.130	50	0		CAAARM
O=C([O-])CO[C@@H]1COCC[C@H]1NC(=O)CCn1cnnn1	ZINC000218457731	373219945	/nfs/dbraw/zinc/21/99/45/373219945.db2.gz	RJACFTZMYDYHKD-RKDXNWHRSA-N	-1	0	299.287	-1.562	50	0		CAAARM
O=C([O-])CO[C@H]1CCOC[C@H]1NC(=O)c1c[nH]c(=O)[nH]1	ZINC000218838469	373222752	/nfs/dbraw/zinc/22/27/52/373222752.db2.gz	FAAVVMWJFJWTML-SFYZADRCSA-N	-1	0	285.256	-1.309	50	0		CAAARM
[NH3+][C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(=O)([O-])[O-]	ZINC000256013684	373308277	/nfs/dbraw/zinc/30/82/77/373308277.db2.gz	YMJBYRVFGYXULK-URLGYRAOSA-N	-1	0	259.151	-3.138	50	0		CAAARM
O=c1[n-]c(=O)c(SCc2c[nH]c(=O)[nH]c2=O)n[nH]1	ZINC000001782246	373668290	/nfs/dbraw/zinc/66/82/90/373668290.db2.gz	MIFWYOPTRUPKRR-UHFFFAOYSA-N	-1	0	269.242	-1.873	50	0		CAAARM
CC(C)(CO)[C@H](O)C(=O)NCC(C)(C)[C@H](O)C(=O)[O-]	ZINC000001882723	373673491	/nfs/dbraw/zinc/67/34/91/373673491.db2.gz	HDNFTNXKXFLLNU-HTQZYQBOSA-N	-1	0	277.317	-1.046	50	0	biogenic	CAAARM
CC(C)(CO)[C@@H](O)C(=O)NCC(C)(C)[C@H](O)C(=O)[O-]	ZINC000001882721	373673888	/nfs/dbraw/zinc/67/38/88/373673888.db2.gz	HDNFTNXKXFLLNU-JGVFFNPUSA-N	-1	0	277.317	-1.046	50	0	biogenic	CAAARM
O=C(Cn1[n-]c(=O)ccc1=O)NC[C@H]1CCCO1	ZINC000089765122	373823042	/nfs/dbraw/zinc/82/30/42/373823042.db2.gz	KSDJLRRKGZLEQL-MRVPVSSYSA-N	-1	0	253.258	-1.168	50	0		CAAARM
O=C(Cn1[n-]c(=O)ccc1=O)NC[C@@H]1CCCO1	ZINC000089765119	373823377	/nfs/dbraw/zinc/82/33/77/373823377.db2.gz	KSDJLRRKGZLEQL-QMMMGPOBSA-N	-1	0	253.258	-1.168	50	0		CAAARM
O=C([N-][C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@H]1O)C(F)(F)F	ZINC000010128336	374081904	/nfs/dbraw/zinc/08/19/04/374081904.db2.gz	ZXNYUXIMAXVSFN-QBFJYBIGSA-N	-1	0	275.179	-2.535	50	0		CAAARM
CN(C)S(=O)(=O)N[C@H](C(=O)[O-])c1ccnn1C	ZINC000402545714	374056696	/nfs/dbraw/zinc/05/66/96/374056696.db2.gz	ZPXPCKZXUVFGBR-ZETCQYMHSA-N	-1	0	262.291	-1.058	50	0		CAAARM
O=c1[n-]c(=O)c(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n[nH]1	ZINC000003983804	374143395	/nfs/dbraw/zinc/14/33/95/374143395.db2.gz	IUVZPLVNVWUJRV-GTBMBKLPSA-N	-1	0	277.258	-3.011	50	0	biogenic	CAAARM
Cn1c2ncn(CCC(=O)[O-])c2c(=O)n(C)c1=O	ZINC000000489340	169654831	/nfs/dbraw/zinc/65/48/31/169654831.db2.gz	ZYUPLDFSBVJNIH-UHFFFAOYSA-N	-1	0	252.230	-1.092	50	0	biogenic	CAAARM
O=C([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000028760352	304248844	/nfs/dbraw/zinc/24/88/44/304248844.db2.gz	VXMVXDITZWJXJN-CSYMLDBXSA-N	-1	0	299.279	-1.403	50	0		CAAARM
CNC(=O)NC(=O)C(C#N)=CNC[C@H](O)CC(=O)[O-]	ZINC000210999859	545619142	/nfs/dbraw/zinc/61/91/42/545619142.db2.gz	FFEVJQLMSRHANU-FXXDRWHHSA-N	-1	0	270.245	-1.725	50	0		CAAARM
O=C([O-])/C=c1\s/c(=C\C(=O)N2CCCC2)[nH]c1=O	ZINC000003768510	169912431	/nfs/dbraw/zinc/91/24/31/169912431.db2.gz	BMFFVXYIYNKHTF-SFECMWDFSA-N	-1	0	268.294	-1.296	50	0		CAAARM
O=C([N-][C@@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@@H]1O)C(F)(F)F	ZINC000005085903	170065381	/nfs/dbraw/zinc/06/53/81/170065381.db2.gz	ZXNYUXIMAXVSFN-FQJSGBEDSA-N	-1	0	275.179	-2.535	50	0		CAAARM
NC(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000035361487	172152909	/nfs/dbraw/zinc/15/29/09/172152909.db2.gz	RNOHOHHBGLHDBO-ZCFIWIBFSA-N	-1	0	255.234	-1.810	50	0	biogenic	CAAARM
Cn1c2nc(N)n(CCC(=O)[O-])c2c(=O)[nH]c1=O	ZINC000072226872	176343257	/nfs/dbraw/zinc/34/32/57/176343257.db2.gz	OACRDWJTTHQXMK-UHFFFAOYSA-N	-1	0	253.218	-1.520	50	0	biogenic	CAAARM
Cn1c2nc(N)n(CCC(=O)[O-])c2c(=O)n(C)c1=O	ZINC000072226896	176343470	/nfs/dbraw/zinc/34/34/70/176343470.db2.gz	BXQVVDJZCDTBBB-UHFFFAOYSA-N	-1	0	267.245	-1.509	50	0	biogenic	CAAARM
O=C([O-])[C@@H]1CS[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)N1	ZINC000004343217	260014957	/nfs/dbraw/zinc/01/49/57/260014957.db2.gz	JEPVUMTVFPQKQE-OERFOPOVSA-N	-1	0	283.302	-3.462	50	0		CAAARM
CC(=O)NC1(CCCCC(=O)[O-])C(=O)NC(=N)NC1=O	ZINC000005495320	278085972	/nfs/dbraw/zinc/08/59/72/278085972.db2.gz	LAQZKNRGPOORDF-UHFFFAOYSA-N	-1	0	284.272	-1.313	50	0		CAAARM
CN(C)S(=O)(=O)N1CCOC[C@@H](C(=O)[O-])C1	ZINC000072344453	289256799	/nfs/dbraw/zinc/25/67/99/289256799.db2.gz	BTRCAYVGHYJXPR-ZETCQYMHSA-N	-1	0	252.292	-1.174	50	0		CAAARM
C[C@H](C(=O)[O-])N(C)C(=O)CN1C(=O)CN(C)C1=O	ZINC000054052603	298206705	/nfs/dbraw/zinc/20/67/05/298206705.db2.gz	MLRKKGMOOVXAHV-ZCFIWIBFSA-N	-1	0	257.246	-1.188	50	0		CAAARM
Cn1c(=O)c2c(n(C)c1=O)N[C@@H](C(=O)[O-])CC2=O	ZINC000057477971	302892785	/nfs/dbraw/zinc/89/27/85/302892785.db2.gz	XCRBHEHKNWAYNW-SCSAIBSYSA-N	-1	0	253.214	-1.465	50	0		CAAARM
Cn1c(=O)c2c(n(C)c1=O)N[C@H](C(=O)[O-])CC2=O	ZINC000057477973	302892789	/nfs/dbraw/zinc/89/27/89/302892789.db2.gz	XCRBHEHKNWAYNW-BYPYZUCNSA-N	-1	0	253.214	-1.465	50	0		CAAARM
O=C([N-][C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)C(F)(F)F	ZINC000005085902	303923006	/nfs/dbraw/zinc/92/30/06/303923006.db2.gz	ZXNYUXIMAXVSFN-FPRJBGLDSA-N	-1	0	275.179	-2.535	50	0		CAAARM
O=c1nc(N2CCOCC2)nc(N2CCOCC2)[n-]1	ZINC000008768504	304819336	/nfs/dbraw/zinc/81/93/36/304819336.db2.gz	ITWXPXDYRAKSPM-UHFFFAOYSA-N	-1	0	267.289	-1.162	50	0		CAAARM
O=C([O-])c1ccccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000299872806	333187869	/nfs/dbraw/zinc/18/78/69/333187869.db2.gz	MRAJLOPDLYILFT-IYKVGLELSA-N	-1	0	299.279	-1.403	50	0		CAAARM
CN1N=C(C(=O)N2CCO[C@@H](C(=O)[O-])C2)CCC1=O	ZINC000043701686	524029186	/nfs/dbraw/zinc/02/91/86/524029186.db2.gz	BRCLDTOSUZFETR-MRVPVSSYSA-N	-1	0	269.257	-1.093	50	0		CAAARM
C[C@H](NS(C)(=O)=O)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000262888935	525514732	/nfs/dbraw/zinc/51/47/32/525514732.db2.gz	NICQBVWBIUACPZ-BQBZGAKWSA-N	-1	0	264.303	-1.000	50	0		CAAARM
CNC(=O)NC(=O)C(C#N)=CNC[C@H](O)CC(=O)[O-]	ZINC000075261169	545506872	/nfs/dbraw/zinc/50/68/72/545506872.db2.gz	FFEVJQLMSRHANU-PTYLAXBQSA-N	-1	0	270.245	-1.725	50	0		CAAARM
CCc1n[nH]c2c1CN(C(=O)Cn1[n-]nnc1=N)CC2	ZINC000952968052	616034177	/nfs/dbraw/zinc/03/41/77/616034177.db2.gz	AHGWEFGFSQEAMO-UHFFFAOYSA-N	-1	0	276.304	-1.044	50	0		CAAARM
CC(=O)N1CCN(Cc2c(=O)[nH]c(=O)[nH]c2C(=O)[O-])CC1	ZINC000096838252	185116703	/nfs/dbraw/zinc/11/67/03/185116703.db2.gz	CVHXCXQKGVNEQY-UHFFFAOYSA-N	-1	0	296.283	-1.575	50	0		CAAARM
O=C([O-])CO[C@H]1CCOC[C@H]1NC(=O)Cn1nccn1	ZINC000223771794	304070335	/nfs/dbraw/zinc/07/03/35/304070335.db2.gz	WWPYLMBHKZSPSJ-BDAKNGLRSA-N	-1	0	284.272	-1.347	50	0		CAAARM
CC(C)[C@H](CC(=O)[O-])NC(=O)Cn1nnnc1N	ZINC000220165372	189721748	/nfs/dbraw/zinc/72/17/48/189721748.db2.gz	DKNAQQTXBFZLDG-LURJTMIESA-N	-1	0	256.266	-1.129	50	0		CAAARM
C[C@@H](NS(C)(=O)=O)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000262888936	296140839	/nfs/dbraw/zinc/14/08/39/296140839.db2.gz	NICQBVWBIUACPZ-RQJHMYQMSA-N	-1	0	264.303	-1.000	50	0		CAAARM
Cn1c(=O)c2c(C(=O)[O-])cc(=O)[nH]c2n(C)c1=O	ZINC000000339611	372750996	/nfs/dbraw/zinc/75/09/96/372750996.db2.gz	UNLMSHIEEXQSJT-UHFFFAOYSA-N	-1	0	251.198	-1.376	50	0		CAAARM
CS(=O)(=O)N1CCN(C(=O)COCC(=O)[O-])CC1	ZINC000017008222	372794439	/nfs/dbraw/zinc/79/44/39/372794439.db2.gz	WWFSBBDXFCZTQY-UHFFFAOYSA-N	-1	0	280.302	-1.809	50	0		CAAARM
O=S(=O)([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	ZINC000004095527	372768274	/nfs/dbraw/zinc/76/82/74/372768274.db2.gz	OKUVUONOJCDUJY-PHYPRBDBSA-N	-1	0	260.220	-3.394	50	0	in-vitro	CAAARM
[NH3+][C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(=O)([O-])[O-]	ZINC000003869944	372768708	/nfs/dbraw/zinc/76/87/08/372768708.db2.gz	YMJBYRVFGYXULK-PHYPRBDBSA-N	-1	0	259.151	-3.138	50	0	in-vitro,metabolite	CAAARM
O=C([O-])[C@@H]1CS[C@@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1	ZINC000004336675	372770334	/nfs/dbraw/zinc/77/03/34/372770334.db2.gz	JEPVUMTVFPQKQE-MZNFZHPNSA-N	-1	0	283.302	-3.462	50	0		CAAARM
NS(=O)(=O)c1ccc(S(=O)(=O)NCC(=O)[O-])cc1	ZINC000004218819	372770817	/nfs/dbraw/zinc/77/08/17/372770817.db2.gz	WYOUPZPPNNATEL-UHFFFAOYSA-N	-1	0	294.310	-1.303	50	0		CAAARM
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)N1	ZINC000004530264	372771075	/nfs/dbraw/zinc/77/10/75/372771075.db2.gz	AGZXTDUDXXPCMJ-CQOGJGKDSA-N	-1	0	253.276	-2.823	50	0		CAAARM
Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)[O-])C(=O)N2	ZINC000018180428	372797672	/nfs/dbraw/zinc/79/76/72/372797672.db2.gz	COPXXGSWRBNVHM-SCSAIBSYSA-N	-1	0	253.214	-1.406	50	0	biogenic	CAAARM
O=C([O-])CCNC(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000019980307	372800789	/nfs/dbraw/zinc/80/07/89/372800789.db2.gz	QOXDKKYEDYITQK-ZCFIWIBFSA-N	-1	0	250.276	-1.053	50	0		CAAARM
O=C([O-])CNC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000025626129	372802729	/nfs/dbraw/zinc/80/27/29/372802729.db2.gz	QEHGETHQXBNOTO-SHUUEZRQSA-N	-1	0	253.207	-4.377	50	0		CAAARM
CN(C[C@@H](O)CN1CCOCC1)S(=O)(=O)[O-]	ZINC000001762690	372814030	/nfs/dbraw/zinc/81/40/30/372814030.db2.gz	RYYCEBOKDVATQN-MRVPVSSYSA-N	-1	0	254.308	-1.586	50	0		CAAARM
CN(CC(=O)N1CCC[C@@H]1C(=O)[O-])S(C)(=O)=O	ZINC000299746277	372871664	/nfs/dbraw/zinc/87/16/64/372871664.db2.gz	WHELSGABYQHZIX-SSDOTTSWSA-N	-1	0	264.303	-1.047	50	0		CAAARM
O=C1c2ccccc2[C@@]2(O)Nc3[nH]c(=O)[nH]c(=O)c3[C@@]12O	ZINC000000351018	372918793	/nfs/dbraw/zinc/91/87/93/372918793.db2.gz	SHOWDRCJBCGVQW-OLZOCXBDSA-N	-1	0	287.231	-1.282	50	0		CAAARM
O=C1c2ccccc2[C@]2(O)Nc3[nH]c(=O)[nH]c(=O)c3[C@@]12O	ZINC000000351019	372919210	/nfs/dbraw/zinc/91/92/10/372919210.db2.gz	SHOWDRCJBCGVQW-CHWSQXEVSA-N	-1	0	287.231	-1.282	50	0		CAAARM
O=C([O-])[C@@H]1CCN(S(=O)(=O)N2CCOCC2)C1	ZINC000062119756	372981891	/nfs/dbraw/zinc/98/18/91/372981891.db2.gz	FDCAKBAJYDMIGR-MRVPVSSYSA-N	-1	0	264.303	-1.030	50	0		CAAARM
CS(=O)(=O)N1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	ZINC000062085715	372982040	/nfs/dbraw/zinc/98/20/40/372982040.db2.gz	BNOIGWPBCNUTIG-UHFFFAOYSA-N	-1	0	276.314	-1.045	50	0		CAAARM
CN(C[C@H](O)COCCN1CCOCC1)S(=O)(=O)[O-]	ZINC000002240037	372982264	/nfs/dbraw/zinc/98/22/64/372982264.db2.gz	AWCIABSGJZMBRM-JTQLQIEISA-N	-1	0	298.361	-1.569	50	0		CAAARM
C[C@H](O)[C@H](N1CCN(CCO)CC1)S(=O)(=O)[O-]	ZINC000034268960	372985115	/nfs/dbraw/zinc/98/51/15/372985115.db2.gz	LCGUXTXBJRROED-DTWKUNHWSA-N	-1	0	268.335	-1.809	50	0		CAAARM
Cn1c(=O)ccn(CC(=O)N2CC[C@@](C)(C(=O)[O-])C2)c1=O	ZINC000062913838	373109660	/nfs/dbraw/zinc/10/96/60/373109660.db2.gz	PVJZOCGGNFXEDS-CYBMUJFWSA-N	-1	0	295.295	-1.130	50	0		CAAARM
O=C([O-])COCC(=O)NCCCN1CCOCC1	ZINC000012469754	373344225	/nfs/dbraw/zinc/34/42/25/373344225.db2.gz	VYTSLLIERGFFJI-UHFFFAOYSA-N	-1	0	260.290	-1.074	50	0		CAAARM
C[C@@H](CN1CCOCC1)NC(=O)Cn1[n-]c(=O)ccc1=O	ZINC000076281406	373825055	/nfs/dbraw/zinc/82/50/55/373825055.db2.gz	XZLZSQMMUQXEQM-JTQLQIEISA-N	-1	0	296.327	-1.214	50	0		CAAARM
CN(CC(=O)[O-])C(=O)[C@H]1CCCN1S(C)(=O)=O	ZINC000036975184	373782524	/nfs/dbraw/zinc/78/25/24/373782524.db2.gz	ZJIGMXNHQLMTMH-SSDOTTSWSA-N	-1	0	264.303	-1.047	50	0		CAAARM
Cn1c(=O)ccn(CC(=O)N(CC(=O)[O-])C2CC2)c1=O	ZINC000037588810	373914902	/nfs/dbraw/zinc/91/49/02/373914902.db2.gz	OEMREHRFWUCSQZ-UHFFFAOYSA-N	-1	0	281.268	-1.377	50	0		CAAARM
C[C@@H]1CN(CC(=O)NCCc2nnn[n-]2)C[C@H](C)O1	ZINC000095160903	374029269	/nfs/dbraw/zinc/02/92/69/374029269.db2.gz	DWOOHFJKDVUETK-DTORHVGOSA-N	-1	0	268.321	-1.032	50	0		CAAARM
C=CC(=O)N[C@@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-]	ZINC000002314759	374048158	/nfs/dbraw/zinc/04/81/58/374048158.db2.gz	WPCNEQNPBYEKHY-XPUUQOCRSA-N	-1	0	283.327	-1.268	50	0		CAAARM
NC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000055364338	374116225	/nfs/dbraw/zinc/11/62/25/374116225.db2.gz	RNOHOHHBGLHDBO-LURJTMIESA-N	-1	0	255.234	-1.810	50	0		CAAARM
CNc1nc2c(nc[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000012082293	374084358	/nfs/dbraw/zinc/08/43/58/374084358.db2.gz	LZMXAHTVDAQHAM-UHTZMRCNSA-N	-1	0	297.271	-2.227	50	0		CAAARM
O=C([O-])c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000006090924	304220153	/nfs/dbraw/zinc/22/01/53/304220153.db2.gz	FKCRAVPPBFWEJD-XVFCMESISA-N	-1	0	288.212	-3.154	50	0	endogenous,in-man	CAAARM
O=C([O-])CNC(=O)CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21	ZINC000004029448	184529737	/nfs/dbraw/zinc/52/97/37/184529737.db2.gz	CXCKOTGRTPLISC-NTSWFWBYSA-N	-1	0	257.206	-2.823	50	0	biogenic	CAAARM
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000002242696	169782770	/nfs/dbraw/zinc/78/27/70/169782770.db2.gz	DRYOODAJROGPQO-ACZMJKKPSA-N	-1	0	273.289	-1.395	50	0		CAAARM
O=C([O-])CNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O	ZINC000002327805	169785806	/nfs/dbraw/zinc/78/58/06/169785806.db2.gz	VNIUUVNIJHKGOA-UHFFFAOYSA-N	-1	0	277.236	-1.109	50	0		CAAARM
O=C([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000005589108	170116782	/nfs/dbraw/zinc/11/67/82/170116782.db2.gz	VXMVXDITZWJXJN-IYKVGLELSA-N	-1	0	299.279	-1.403	50	0	biogenic	CAAARM
O=S(=O)([O-])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O	ZINC000005830072	170144794	/nfs/dbraw/zinc/14/47/94/170144794.db2.gz	PRDZVHCOEWJPOB-UKFBFLRUSA-N	-1	0	259.236	-3.821	50	0	in-man	CAAARM
NS(=O)(=O)c1nnc(NC(=O)CCC(=O)[O-])s1	ZINC000005925089	170156140	/nfs/dbraw/zinc/15/61/40/170156140.db2.gz	VEHPJMWKEUDKJE-UHFFFAOYSA-N	-1	0	280.287	-1.011	50	0		CAAARM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1nonc1N	ZINC000008892435	170358232	/nfs/dbraw/zinc/35/82/32/170358232.db2.gz	VSCLYEVLJJZSFS-UHFFFAOYSA-N	-1	0	288.245	-1.862	50	0		CAAARM
CNC(=O)CN(C)S(=O)(=O)CCCC(=O)[O-]	ZINC000037271006	173082316	/nfs/dbraw/zinc/08/23/16/173082316.db2.gz	KKQBVQCZKQBNPO-UHFFFAOYSA-N	-1	0	252.292	-1.141	50	0		CAAARM
C[C@H](NC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)[O-]	ZINC000037434500	173204810	/nfs/dbraw/zinc/20/48/10/173204810.db2.gz	NUPXKLJSVKIJET-YFKPBYRVSA-N	-1	0	257.246	-1.094	50	0		CAAARM
Cn1c(=O)ccn(CC(=O)N2CCC[C@@H]2C(=O)[O-])c1=O	ZINC000037435394	173205963	/nfs/dbraw/zinc/20/59/63/173205963.db2.gz	IZDQSHLGECCWJT-MRVPVSSYSA-N	-1	0	281.268	-1.377	50	0		CAAARM
Cn1c(=O)ccn(CC(=O)N2CCC[C@@H](C(=O)[O-])C2)c1=O	ZINC000037436301	173207445	/nfs/dbraw/zinc/20/74/45/173207445.db2.gz	ZLYZUCMNUAJHOO-SECBINFHSA-N	-1	0	295.295	-1.130	50	0		CAAARM
O=S(=O)([O-])N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000043763830	175105297	/nfs/dbraw/zinc/10/52/97/175105297.db2.gz	PRDZVHCOEWJPOB-VFUOTHLCSA-N	-1	0	259.236	-3.821	50	0		CAAARM
O=C([O-])[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000071757363	176260832	/nfs/dbraw/zinc/26/08/32/176260832.db2.gz	DDXCFDOPXBPUJC-MTXRGOKVSA-N	-1	0	268.218	-3.752	50	0		CAAARM
O=C([O-])[C@@H]1C[C@H](O)CN1Cc1oc(CO)cc(=O)c1O	ZINC000072324756	176369632	/nfs/dbraw/zinc/36/96/32/176369632.db2.gz	COAUTESHCSVLLT-XPUUQOCRSA-N	-1	0	285.252	-1.143	50	0	biogenic	CAAARM
CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000002554974	287945831	/nfs/dbraw/zinc/94/58/31/287945831.db2.gz	JCMUOFQHZLPHQP-BQBZGAKWSA-N	-1	0	289.288	-1.726	50	0	endogenous,in-man	CAAARM
C=CC(=O)N[C@@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-]	ZINC000004713872	277818877	/nfs/dbraw/zinc/81/88/77/277818877.db2.gz	WPCNEQNPBYEKHY-SVRRBLITSA-N	-1	0	283.327	-1.268	50	0		CAAARM
C=CC(=O)N[C@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-]	ZINC000002314758	277818878	/nfs/dbraw/zinc/81/88/78/277818878.db2.gz	WPCNEQNPBYEKHY-POYBYMJQSA-N	-1	0	283.327	-1.268	50	0		CAAARM
CN(C[C@H](O)CN1CCOCC1)S(=O)(=O)[O-]	ZINC000001762688	289729954	/nfs/dbraw/zinc/72/99/54/289729954.db2.gz	RYYCEBOKDVATQN-QMMMGPOBSA-N	-1	0	254.308	-1.586	50	0		CAAARM
Cc1cc(NC(=O)c2c([O-])[nH]c(=O)[nH]c2=O)no1	ZINC000104095681	301346373	/nfs/dbraw/zinc/34/63/73/301346373.db2.gz	BDUFAYILGUZYIY-UHFFFAOYSA-N	-1	0	252.186	-1.096	50	0		CAAARM
O=S(=O)([O-])N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O	ZINC000043763831	304768211	/nfs/dbraw/zinc/76/82/11/304768211.db2.gz	PRDZVHCOEWJPOB-DVKNGEFBSA-N	-1	0	259.236	-3.821	50	0		CAAARM
Cn1c(=O)c2nc(C(=O)[O-])c(=O)[nH]c2n(C)c1=O	ZINC000000339615	302892777	/nfs/dbraw/zinc/89/27/77/302892777.db2.gz	HXXQJEUEICLLLJ-UHFFFAOYSA-N	-1	0	252.186	-1.981	50	0		CAAARM
NC(=O)[C@]12C(=O)NC(=O)[C@@]1(C(=O)[O-])C21CCCC1	ZINC000001638524	303338509	/nfs/dbraw/zinc/33/85/09/303338509.db2.gz	PTDYRQXSLSDVQL-GHMZBOCLSA-N	-1	0	252.226	-1.241	50	0		CAAARM
NC(NC(=O)c1ccccc1)=C1C(=O)[N-]C(=O)NC1=O	ZINC000003169307	303353807	/nfs/dbraw/zinc/35/38/07/303353807.db2.gz	WMLHBLVXHLVBSO-UHFFFAOYSA-N	-1	0	274.236	-1.047	50	0		CAAARM
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1	ZINC000004336676	326811283	/nfs/dbraw/zinc/81/12/83/326811283.db2.gz	JEPVUMTVFPQKQE-JMHNFOGYSA-N	-1	0	283.302	-3.462	50	0		CAAARM
O=C([O-])c1ccccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000299872807	333188051	/nfs/dbraw/zinc/18/80/51/333188051.db2.gz	MRAJLOPDLYILFT-WTPMCQDGSA-N	-1	0	299.279	-1.403	50	0		CAAARM
O=C(CNc1n[nH]c(=O)[n-]c1=O)NCc1ccco1	ZINC000000271861	545497470	/nfs/dbraw/zinc/49/74/70/545497470.db2.gz	LESSNHYMKVUHDO-UHFFFAOYSA-N	-1	0	265.229	-1.221	50	0		CAAARM
CN1CCN(CC(=O)NCc2n[n-]c(=N)s2)C1=O	ZINC000426465360	656116156	/nfs/dbraw/zinc/11/61/56/656116156.db2.gz	XQAYIOJPCCBHGS-UHFFFAOYSA-N	-1	0	270.318	-1.066	50	0		CAAARM
O=S(=O)([O-])C[C@@H](O)CN1CCN(CCO)CC1	ZINC000095953050	185040805	/nfs/dbraw/zinc/04/08/05/185040805.db2.gz	GIZQLVPDAOBAFN-VIFPVBQESA-N	-1	0	268.335	-2.155	50	0	in-vitro	CAAARM
CN(C)Cc1c(C(=O)[O-])nnn1-c1nonc1N	ZINC000000970322	282143893	/nfs/dbraw/zinc/14/38/93/282143893.db2.gz	ZWFIUXTWQRVAQO-UHFFFAOYSA-N	-1	0	253.222	-1.008	50	0		CAAARM
O=C([O-])CNC(=O)CN1C(=O)N[C@@H]2NC(=O)N[C@H]21	ZINC000002575851	169812446	/nfs/dbraw/zinc/81/24/46/169812446.db2.gz	CXCKOTGRTPLISC-WDSKDSINSA-N	-1	0	257.206	-2.823	50	0		CAAARM
O=C([O-])CO[C@H]1CCOC[C@H]1NC(=O)CCn1cnnn1	ZINC000223537369	304070526	/nfs/dbraw/zinc/07/05/26/304070526.db2.gz	NLDXKXBYQCSVPD-BDAKNGLRSA-N	-1	0	299.287	-1.562	50	0		CAAARM
C[C@H](NS(C)(=O)=O)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000299744016	299334512	/nfs/dbraw/zinc/33/45/12/299334512.db2.gz	NICQBVWBIUACPZ-NKWVEPMBSA-N	-1	0	264.303	-1.000	50	0		CAAARM
CC(C)[C@@H](CC(=O)[O-])NC(=O)Cn1nnnc1N	ZINC000220165297	189721936	/nfs/dbraw/zinc/72/19/36/189721936.db2.gz	DKNAQQTXBFZLDG-ZCFIWIBFSA-N	-1	0	256.266	-1.129	50	0		CAAARM
CS(=O)(=O)CC(=O)N[C@@H]1COCC[C@@H]1OCC(=O)[O-]	ZINC000220290615	189722358	/nfs/dbraw/zinc/72/23/58/189722358.db2.gz	YLELWNXKGYMXOF-SFYZADRCSA-N	-1	0	295.313	-1.594	50	0		CAAARM
Cn1c2nc(N)n(CCCC(=O)[O-])c2c(=O)n(C)c1=O	ZINC000000087650	372750690	/nfs/dbraw/zinc/75/06/90/372750690.db2.gz	ZRNGYGWSMKQBCV-UHFFFAOYSA-N	-1	0	281.272	-1.119	50	0		CAAARM
O=C([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	ZINC000013424934	372790695	/nfs/dbraw/zinc/79/06/95/372790695.db2.gz	VXMVXDITZWJXJN-YBXAARCKSA-N	-1	0	299.279	-1.403	50	0		CAAARM
CC1(C)S[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)N[C@H]1C(=O)[O-]	ZINC000003806060	372766049	/nfs/dbraw/zinc/76/60/49/372766049.db2.gz	GFMBLCOHHQMUAY-QQGCVABSSA-N	-1	0	281.330	-2.044	50	0		CAAARM
O=S(=O)([O-])N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000004095529	372767840	/nfs/dbraw/zinc/76/78/40/372767840.db2.gz	PRDZVHCOEWJPOB-QZABAPFNSA-N	-1	0	259.236	-3.821	50	0	endogenous,in-man	CAAARM
[NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(=O)([O-])[O-]	ZINC000003869946	372767976	/nfs/dbraw/zinc/76/79/76/372767976.db2.gz	YMJBYRVFGYXULK-RXRWUWDJSA-N	-1	0	259.151	-3.138	50	0	in-vitro,metabolite	CAAARM
CC1(C)S[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)N[C@H]1C(=O)[O-]	ZINC000004370172	372770067	/nfs/dbraw/zinc/77/00/67/372770067.db2.gz	GFMBLCOHHQMUAY-HEIBUPTGSA-N	-1	0	281.330	-2.044	50	0		CAAARM
O=C([O-])CNC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000025626138	372803207	/nfs/dbraw/zinc/80/32/07/372803207.db2.gz	QEHGETHQXBNOTO-UISOVIGQSA-N	-1	0	253.207	-4.377	50	0		CAAARM
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)N1	ZINC000025626503	372803425	/nfs/dbraw/zinc/80/34/25/372803425.db2.gz	AGZXTDUDXXPCMJ-YPPKRKOXSA-N	-1	0	253.276	-2.823	50	0		CAAARM
COC(=O)C=C(Nc1c[nH]c(=O)[nH]c1=O)C(=O)OC	ZINC000100546226	372897555	/nfs/dbraw/zinc/89/75/55/372897555.db2.gz	VAOSHIBRYOHCAY-HWKANZROSA-N	-1	0	269.213	-1.295	50	0		CAAARM
O=C([O-])[C@H]1CCN(S(=O)(=O)N2CCOCC2)C1	ZINC000062119757	372906938	/nfs/dbraw/zinc/90/69/38/372906938.db2.gz	FDCAKBAJYDMIGR-QMMMGPOBSA-N	-1	0	264.303	-1.030	50	0		CAAARM
O=C1c2ccccc2[C@]2(O)Nc3[nH]c(=O)[nH]c(=O)c3[C@]12O	ZINC000000351017	372919252	/nfs/dbraw/zinc/91/92/52/372919252.db2.gz	SHOWDRCJBCGVQW-QWHCGFSZSA-N	-1	0	287.231	-1.282	50	0	biogenic	CAAARM
C[C@@H](C(=O)NC1(C(=O)[O-])CCOCC1)n1cnnn1	ZINC000426475397	372933606	/nfs/dbraw/zinc/93/36/06/372933606.db2.gz	JDVNTDZCMKWZSV-ZETCQYMHSA-N	-1	0	269.261	-1.016	50	0		CAAARM
C[C@H](O)[C@@H](N1CCN(CCO)CC1)S(=O)(=O)[O-]	ZINC000034268958	372985989	/nfs/dbraw/zinc/98/59/89/372985989.db2.gz	LCGUXTXBJRROED-IUCAKERBSA-N	-1	0	268.335	-1.809	50	0		CAAARM
CC(C)(CO)[C@H](O)C(=O)NCCCS(=O)(=O)[O-]	ZINC000003158398	373015123	/nfs/dbraw/zinc/01/51/23/373015123.db2.gz	GSAICNYUNPBGMF-SSDOTTSWSA-N	-1	0	269.319	-1.240	50	0		CAAARM
O=C([O-])CO[C@@H]1COCC[C@H]1NC(=O)c1nnc[nH]1	ZINC000223664599	373236816	/nfs/dbraw/zinc/23/68/16/373236816.db2.gz	QAQMVWYZSWVDTF-RNFRBKRXSA-N	-1	0	270.245	-1.207	50	0		CAAARM
CCCN(CC(=O)[O-])C(=O)CN1C(=O)CNC1=O	ZINC000038020061	373238066	/nfs/dbraw/zinc/23/80/66/373238066.db2.gz	APEKJTMXYNSNBQ-UHFFFAOYSA-N	-1	0	257.246	-1.139	50	0		CAAARM
CCO[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000032848077	373244476	/nfs/dbraw/zinc/24/44/76/373244476.db2.gz	PQRPWGCSQCSIPL-UHFFFAOYSA-N	-1	0	263.275	-1.686	50	0		CAAARM
CN(CC(=O)[O-])C(=O)CN1C(=O)NC(=O)C1(C)C	ZINC000262402315	373269944	/nfs/dbraw/zinc/26/99/44/373269944.db2.gz	HPKHXUOFKWWDBN-UHFFFAOYSA-N	-1	0	257.246	-1.140	50	0		CAAARM
CC(C)(CO)[C@@H](O)C(=O)NCC(C)(C)[C@@H](O)C(=O)[O-]	ZINC000001882725	373355164	/nfs/dbraw/zinc/35/51/64/373355164.db2.gz	HDNFTNXKXFLLNU-YUMQZZPRSA-N	-1	0	277.317	-1.046	50	0	biogenic	CAAARM
Cn1c([O-])c(C(=O)Cn2ccnc2)c(=O)n(C)c1=O	ZINC000001394916	373498148	/nfs/dbraw/zinc/49/81/48/373498148.db2.gz	QZUGUASUGDADBP-UHFFFAOYSA-N	-1	0	264.241	-1.131	50	0		CAAARM
CCOC(=O)c1ncn2c1[n-]nc(C(N)=O)c2=O	ZINC000001414340	373501216	/nfs/dbraw/zinc/50/12/16/373501216.db2.gz	ZLJVMOVHVUYJAI-UHFFFAOYSA-N	-1	0	251.202	-1.307	50	0		CAAARM
O=C([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000028760349	373666039	/nfs/dbraw/zinc/66/60/39/373666039.db2.gz	VXMVXDITZWJXJN-WTPMCQDGSA-N	-1	0	299.279	-1.403	50	0		CAAARM
C[C@@H](C(=O)[O-])N(C)C(=O)CN1C(=O)CN(C)C1=O	ZINC000054052602	373675763	/nfs/dbraw/zinc/67/57/63/373675763.db2.gz	MLRKKGMOOVXAHV-LURJTMIESA-N	-1	0	257.246	-1.188	50	0		CAAARM
CC(C)N(CC(=O)[O-])C(=O)CN1C(=O)CNC1=O	ZINC000037994145	373760587	/nfs/dbraw/zinc/76/05/87/373760587.db2.gz	AVPLUYSWPDAXGU-UHFFFAOYSA-N	-1	0	257.246	-1.140	50	0		CAAARM
CCn1c(NCC(=O)[O-])nc2c1c(=O)n(C)c(=O)n2C	ZINC000016839480	373823081	/nfs/dbraw/zinc/82/30/81/373823081.db2.gz	UFMNZYLZHVOGDM-UHFFFAOYSA-N	-1	0	281.272	-1.050	50	0		CAAARM
C[C@H](CN1CCOCC1)NC(=O)Cn1[n-]c(=O)ccc1=O	ZINC000076281408	373825574	/nfs/dbraw/zinc/82/55/74/373825574.db2.gz	XZLZSQMMUQXEQM-SNVBAGLBSA-N	-1	0	296.327	-1.214	50	0		CAAARM
CN(CC(=O)[O-])C(=O)[C@@H]1CCCN1S(C)(=O)=O	ZINC000036975181	373780971	/nfs/dbraw/zinc/78/09/71/373780971.db2.gz	ZJIGMXNHQLMTMH-ZETCQYMHSA-N	-1	0	264.303	-1.047	50	0		CAAARM
O=C([O-])CN(C(=O)Cn1ccc(=O)[nH]c1=O)C1CC1	ZINC000037588796	373914768	/nfs/dbraw/zinc/91/47/68/373914768.db2.gz	QXDUDLOQRGYELV-UHFFFAOYSA-N	-1	0	267.241	-1.388	50	0		CAAARM
O=C([N-][C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O)C(F)(F)F	ZINC000010128345	374080748	/nfs/dbraw/zinc/08/07/48/374080748.db2.gz	ZXNYUXIMAXVSFN-FDROIEKHSA-N	-1	0	275.179	-2.535	50	0		CAAARM
CSCCN1CCN(C(=O)Cn2[n-]nnc2=N)CC1	ZINC000584900170	374045654	/nfs/dbraw/zinc/04/56/54/374045654.db2.gz	HLWFPBMMNWQCHA-UHFFFAOYSA-N	-1	0	285.377	-1.407	50	0		CAAARM
CN(C)S(=O)(=O)N[C@@H](C(=O)[O-])c1ccnn1C	ZINC000402545713	374055965	/nfs/dbraw/zinc/05/59/65/374055965.db2.gz	ZPXPCKZXUVFGBR-SSDOTTSWSA-N	-1	0	262.291	-1.058	50	0		CAAARM
C[C@@H](NS(C)(=O)=O)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000299744017	374116868	/nfs/dbraw/zinc/11/68/68/374116868.db2.gz	NICQBVWBIUACPZ-RNFRBKRXSA-N	-1	0	264.303	-1.000	50	0		CAAARM
COC(=O)CCNC(=O)CCc1n[nH]c(=O)[n-]c1=O	ZINC000095477979	374105229	/nfs/dbraw/zinc/10/52/29/374105229.db2.gz	AASRBZALOKMBRL-UHFFFAOYSA-N	-1	0	270.245	-1.518	50	0		CAAARM
O=C([O-])c1ccc(N[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000003999777	304248666	/nfs/dbraw/zinc/24/86/66/304248666.db2.gz	VXMVXDITZWJXJN-ROHXPCBUSA-N	-1	0	299.279	-1.403	50	0	biogenic	CAAARM
O=C([O-])c1ccccc1N[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000003999617	304270905	/nfs/dbraw/zinc/27/09/05/304270905.db2.gz	MRAJLOPDLYILFT-OOCWMUITSA-N	-1	0	299.279	-1.403	50	0	biogenic	CAAARM
[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000001529646	169711569	/nfs/dbraw/zinc/71/15/69/169711569.db2.gz	KDZOASGQNOPSCU-WDSKDSINSA-N	-1	0	290.276	-1.780	50	0	endogenous,in-man	CAAARM
COCC(=O)N1CCO[C@H](CN(CC(=O)[O-])C(C)=O)C1	ZINC000681942869	545616627	/nfs/dbraw/zinc/61/66/27/545616627.db2.gz	FZPIBPWIVQXKBA-JTQLQIEISA-N	-1	0	288.300	-1.207	50	0		CAAARM
CNC(=O)NC(=O)C(C#N)=CNC[C@@H](O)CC(=O)[O-]	ZINC000210999890	545619279	/nfs/dbraw/zinc/61/92/79/545619279.db2.gz	FFEVJQLMSRHANU-NGAMADIESA-N	-1	0	270.245	-1.725	50	0		CAAARM
Cn1c(NCC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000002390408	169790197	/nfs/dbraw/zinc/79/01/97/169790197.db2.gz	YMMCIZSRBDSKSJ-UHFFFAOYSA-N	-1	0	253.218	-1.543	50	0		CAAARM
COC(=O)CNC(=O)CCc1n[nH]c(=O)[n-]c1=O	ZINC000005610768	170119276	/nfs/dbraw/zinc/11/92/76/170119276.db2.gz	GVPDXTMYSXBKBW-UHFFFAOYSA-N	-1	0	256.218	-1.495	50	0		CAAARM
CS(=O)(=O)N1CCN(C(=O)CCC(=O)[O-])CC1	ZINC000006741282	170237349	/nfs/dbraw/zinc/23/73/49/170237349.db2.gz	LBAFRNDKPKEPRE-UHFFFAOYSA-N	-1	0	264.303	-1.045	50	0		CAAARM
O=C([O-])CNS(=O)(=O)[C@H]1CCS(=O)(=O)C1	ZINC000021953464	171340534	/nfs/dbraw/zinc/34/05/34/171340534.db2.gz	QEBJKTLEAKWULF-YFKPBYRVSA-N	-1	0	257.289	-1.823	50	0		CAAARM
O=C([O-])CNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	ZINC000025626146	171463322	/nfs/dbraw/zinc/46/33/22/171463322.db2.gz	QEHGETHQXBNOTO-VYNVVFCLSA-N	-1	0	253.207	-4.377	50	0		CAAARM
C[C@H](NC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)[O-]	ZINC000037434942	173205666	/nfs/dbraw/zinc/20/56/66/173205666.db2.gz	DOAQTFFVQLHJEU-NKWVEPMBSA-N	-1	0	264.303	-1.000	50	0		CAAARM
Cn1c(=O)ccn(CC(=O)N2CCC[C@H]2C(=O)[O-])c1=O	ZINC000037435396	173206233	/nfs/dbraw/zinc/20/62/33/173206233.db2.gz	IZDQSHLGECCWJT-QMMMGPOBSA-N	-1	0	281.268	-1.377	50	0		CAAARM
CS(=O)(=O)[N-]C(=O)Cn1nnc2ccccc2c1=O	ZINC000040543839	174323749	/nfs/dbraw/zinc/32/37/49/174323749.db2.gz	OGGMVRLMJBNKEO-UHFFFAOYSA-N	-1	0	282.281	-1.133	50	0		CAAARM
O=C([O-])C[C@@H]1COCCN1C(=O)Cn1cnnn1	ZINC000072144561	176324361	/nfs/dbraw/zinc/32/43/61/176324361.db2.gz	DNHKLVQDQLCFHK-SSDOTTSWSA-N	-1	0	255.234	-1.625	50	0		CAAARM
CN(C)S(=O)(=O)N1CCOC[C@H](C(=O)[O-])C1	ZINC000072344452	289257321	/nfs/dbraw/zinc/25/73/21/289257321.db2.gz	BTRCAYVGHYJXPR-SSDOTTSWSA-N	-1	0	252.292	-1.174	50	0		CAAARM
O=S(=O)([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	ZINC000013507434	304768143	/nfs/dbraw/zinc/76/81/43/304768143.db2.gz	OKUVUONOJCDUJY-FPRJBGLDSA-N	-1	0	260.220	-3.394	50	0	in-vitro	CAAARM
Cn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)[O-])C(=O)N2	ZINC000000109277	302899325	/nfs/dbraw/zinc/89/93/25/302899325.db2.gz	COPXXGSWRBNVHM-BYPYZUCNSA-N	-1	0	253.214	-1.406	50	0	biogenic	CAAARM
NC(=O)CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000002390999	303247759	/nfs/dbraw/zinc/24/77/59/303247759.db2.gz	JBFYFLXEJFQWMU-WDSKDSINSA-N	-1	0	275.261	-1.987	50	0	endogenous,in-man	CAAARM
O=C([O-])CCC(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1	ZINC000534662594	328350232	/nfs/dbraw/zinc/35/02/32/328350232.db2.gz	NPRRMUICKOHGOA-UWVGGRQHSA-N	-1	0	272.301	-1.245	50	0		CAAARM
O=C([O-])[C@H]1COCCN1C(=O)CN1CSCC1=O	ZINC000088373662	330375775	/nfs/dbraw/zinc/37/57/75/330375775.db2.gz	IPBAVFFUOQHGGV-SSDOTTSWSA-N	-1	0	274.298	-1.169	50	0		CAAARM
O=C([O-])c1ccccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000299872805	333187692	/nfs/dbraw/zinc/18/76/92/333187692.db2.gz	MRAJLOPDLYILFT-CSYMLDBXSA-N	-1	0	299.279	-1.403	50	0		CAAARM
O=C([O-])c1ccccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000299872808	333188140	/nfs/dbraw/zinc/18/81/40/333188140.db2.gz	MRAJLOPDLYILFT-YBXAARCKSA-N	-1	0	299.279	-1.403	50	0		CAAARM
CN1N=C(C(=O)N2CCO[C@H](C(=O)[O-])C2)CCC1=O	ZINC000043701684	524029800	/nfs/dbraw/zinc/02/98/00/524029800.db2.gz	BRCLDTOSUZFETR-QMMMGPOBSA-N	-1	0	269.257	-1.093	50	0		CAAARM
CNC(=O)NC(=O)C(C#N)=CNCC(=O)NCC(=O)[O-]	ZINC000075283716	545507287	/nfs/dbraw/zinc/50/72/87/545507287.db2.gz	KJVGPEYXNZYEJI-ZZXKWVIFSA-N	-1	0	283.244	-2.360	50	0		CAAARM
CNC(=O)NC(=O)C(C#N)=CNC[C@@H](O)CC(=O)[O-]	ZINC000075261170	545507386	/nfs/dbraw/zinc/50/73/86/545507386.db2.gz	FFEVJQLMSRHANU-KNIZRNDPSA-N	-1	0	270.245	-1.725	50	0		CAAARM
CNC(=O)NC(=O)C(C#N)=CNCC(=O)NCC(=O)[O-]	ZINC000211061443	545561149	/nfs/dbraw/zinc/56/11/49/545561149.db2.gz	KJVGPEYXNZYEJI-UTCJRWHESA-N	-1	0	283.244	-2.360	50	0		CAAARM
CC(C)(NS(C)(=O)=O)C(=O)NCCC(=O)[O-]	ZINC000261596814	601054022	/nfs/dbraw/zinc/05/40/22/601054022.db2.gz	YXJSWUMETHIATR-UHFFFAOYSA-N	-1	0	252.292	-1.095	50	0		CAAARM
O=C(CN1CCOCC1)NCCCc1nnn[n-]1	ZINC000827836910	776485158	/nfs/dbraw/zinc/48/51/58/776485158.db2.gz	UFHXURBMBJZSQS-UHFFFAOYSA-N	-1	0	254.294	-1.419	50	0		CAAARM
C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000019978619	883983918	/nfs/dbraw/zinc/98/39/18/883983918.db2.gz	WXJOOYINFFPNME-NTSWFWBYSA-N	-1	0	250.276	-1.054	50	0		CAAARM
C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000019978623	883984144	/nfs/dbraw/zinc/98/41/44/883984144.db2.gz	WXJOOYINFFPNME-WDSKDSINSA-N	-1	0	250.276	-1.054	50	0		CAAARM
N=c1nn[n-]n1CC(=O)N1CCN2C(=O)OC[C@@H]2C1	ZINC001506425895	893931696	/nfs/dbraw/zinc/93/16/96/893931696.db2.gz	SMVBFQKITZQSRQ-LURJTMIESA-N	-1	0	267.249	-2.251	50	0		CAAARM
CN(CC(=O)N1CCC[C@H]1C(=O)[O-])S(C)(=O)=O	ZINC000262722057	529827790	/nfs/dbraw/zinc/82/77/90/529827790.db2.gz	WHELSGABYQHZIX-ZETCQYMHSA-N	-1	0	264.303	-1.047	50	0		CAAARM
NC(=O)[C@@]12C(=O)NC(=O)[C@]1(C(=O)[O-])C21CCCC1	ZINC000001638525	303322373	/nfs/dbraw/zinc/32/23/73/303322373.db2.gz	PTDYRQXSLSDVQL-QWRGUYRKSA-N	-1	0	252.226	-1.241	50	0		CAAARM
O=C([O-])CNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	ZINC000021953462	304069779	/nfs/dbraw/zinc/06/97/79/304069779.db2.gz	QEBJKTLEAKWULF-RXMQYKEDSA-N	-1	0	257.289	-1.823	50	0		CAAARM
Nc1nonc1-n1nnc(C(=O)[O-])c1CN1CCOCC1	ZINC000000967416	372750593	/nfs/dbraw/zinc/75/05/93/372750593.db2.gz	DCJOKCMKVZQYQZ-UHFFFAOYSA-N	-1	0	295.259	-1.237	50	0		CAAARM
O=C([O-])CNC(=O)Cn1c(=O)[nH]c2ccsc2c1=O	ZINC000000423029	372750836	/nfs/dbraw/zinc/75/08/36/372750836.db2.gz	FCUYADRZXDQXJD-UHFFFAOYSA-N	-1	0	283.265	-1.048	50	0		CAAARM
Nc1ccn(C[C@@H](CO)OC[P@@](=O)([O-])O)c(=O)n1	ZINC000001530600	372754079	/nfs/dbraw/zinc/75/40/79/372754079.db2.gz	VWFCHDSQECPREK-LURJTMIESA-N	-1	0	279.189	-1.662	50	0	fda	CAAARM
O=C([O-])CNC(=O)CNC(=O)CNC(=O)c1ccccc1	ZINC000001569735	372754747	/nfs/dbraw/zinc/75/47/47/372754747.db2.gz	CYQZRSVDAIOAIY-UHFFFAOYSA-N	-1	0	293.279	-1.267	50	0		CAAARM
Cn1[nH]c(=O)nc1SCc1cc(=O)n(C)c(=O)n1C	ZINC000032809268	372790609	/nfs/dbraw/zinc/79/06/09/372790609.db2.gz	VXBOQWXJBQETNK-UHFFFAOYSA-N	-1	0	283.313	-1.202	50	0		CAAARM
O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004096188	372768249	/nfs/dbraw/zinc/76/82/49/372768249.db2.gz	NBSCHQHZLSJFNQ-PQMKYFCFSA-N	-1	0	260.135	-3.104	50	0	in-vivo,metabolite	CAAARM
Nc1[nH]c(=O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000004082270	372768795	/nfs/dbraw/zinc/76/87/95/372768795.db2.gz	MIKUYHXYGGJMLM-UUOKFMHZSA-N	-1	0	283.244	-2.687	50	0	biogenic,in-vitro	CAAARM
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1	ZINC000004342809	372770554	/nfs/dbraw/zinc/77/05/54/372770554.db2.gz	AGZXTDUDXXPCMJ-PJEQPVAWSA-N	-1	0	253.276	-2.823	50	0		CAAARM
O=C([N-][C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(F)(F)F	ZINC000005085904	372775340	/nfs/dbraw/zinc/77/53/40/372775340.db2.gz	ZXNYUXIMAXVSFN-AIECOIEWSA-N	-1	0	275.179	-2.535	50	0	in-vitro	CAAARM
O=S(=O)([O-])OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000006753370	372776688	/nfs/dbraw/zinc/77/66/88/372776688.db2.gz	OKUVUONOJCDUJY-RWOPYEJCSA-N	-1	0	260.220	-3.394	50	0		CAAARM
O=S(=O)([O-])CCCN1CC[NH+](CCO)CC1	ZINC000019370281	372797465	/nfs/dbraw/zinc/79/74/65/372797465.db2.gz	OWXMKDGYPWMGEB-UHFFFAOYSA-N	-1	0	252.336	-1.126	50	0	in-vitro	CAAARM
COCCn1c(=O)[nH]c(=O)c2c1NC(=O)C[C@H]2C(=O)[O-]	ZINC000019702664	372798482	/nfs/dbraw/zinc/79/84/82/372798482.db2.gz	UIOIPHFQPYILSZ-RXMQYKEDSA-N	-1	0	283.240	-1.307	50	0		CAAARM
O=C([O-])[C@@H]1CN(CCC[P@](=O)([O-])O)CC[NH2+]1	ZINC000022028288	372801206	/nfs/dbraw/zinc/80/12/06/372801206.db2.gz	CUVGUPIVTLGRGI-ZETCQYMHSA-N	-1	0	252.207	-1.087	50	0	in-vitro	CAAARM
O=C([O-])C=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000034269200	372814435	/nfs/dbraw/zinc/81/44/35/372814435.db2.gz	YWQZUENVQOQEHJ-PIXDULNESA-N	-1	0	298.251	-1.725	50	0		CAAARM
CN(C[C@@H](O)COCCN1CCOCC1)S(=O)(=O)[O-]	ZINC000002240038	372814598	/nfs/dbraw/zinc/81/45/98/372814598.db2.gz	AWCIABSGJZMBRM-SNVBAGLBSA-N	-1	0	298.361	-1.569	50	0		CAAARM
CN(CCN1C[C@H](C(=O)[O-])CC1=O)S(C)(=O)=O	ZINC000065456496	372860402	/nfs/dbraw/zinc/86/04/02/372860402.db2.gz	VFBQSIHGZNCJJN-SSDOTTSWSA-N	-1	0	264.303	-1.189	50	0		CAAARM
CN(CCN1C[C@@H](C(=O)[O-])CC1=O)S(C)(=O)=O	ZINC000065456500	372861237	/nfs/dbraw/zinc/86/12/37/372861237.db2.gz	VFBQSIHGZNCJJN-ZETCQYMHSA-N	-1	0	264.303	-1.189	50	0		CAAARM
COC(=O)C=C(Nc1c[nH]c(=O)[nH]c1=O)C(=O)OC	ZINC000100546228	372898582	/nfs/dbraw/zinc/89/85/82/372898582.db2.gz	VAOSHIBRYOHCAY-HYXAFXHYSA-N	-1	0	269.213	-1.295	50	0		CAAARM
Cn1c(=O)[nH]c(=O)c2nc(CCC(=O)[O-])c(=O)[nH]c21	ZINC000585152467	372881339	/nfs/dbraw/zinc/88/13/39/372881339.db2.gz	KZTPPLIPMCPSIU-UHFFFAOYSA-N	-1	0	266.213	-1.260	50	0		CAAARM
[NH3+][C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(=O)([O-])[O-]	ZINC000104897294	372903396	/nfs/dbraw/zinc/90/33/96/372903396.db2.gz	YMJBYRVFGYXULK-RDQKPOQOSA-N	-1	0	259.151	-3.138	50	0		CAAARM
O=C1c2ccccc2[C@@]2(O)Nc3[nH]c(=O)[nH]c(=O)c3[C@]12O	ZINC000000351016	372919062	/nfs/dbraw/zinc/91/90/62/372919062.db2.gz	SHOWDRCJBCGVQW-STQMWFEESA-N	-1	0	287.231	-1.282	50	0		CAAARM
COCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)[O-]	ZINC000011693952	372919288	/nfs/dbraw/zinc/91/92/88/372919288.db2.gz	AFEQNUDYISNSOL-UHFFFAOYSA-N	-1	0	297.271	-1.434	50	0		CAAARM
C[C@@H](O)[C@H](N1CCN(CCO)CC1)S(=O)(=O)[O-]	ZINC000034268961	372985305	/nfs/dbraw/zinc/98/53/05/372985305.db2.gz	LCGUXTXBJRROED-RKDXNWHRSA-N	-1	0	268.335	-1.809	50	0		CAAARM
CC(C)(CO)[C@@H](O)C(=O)NCCCS(=O)(=O)[O-]	ZINC000003158399	373014740	/nfs/dbraw/zinc/01/47/40/373014740.db2.gz	GSAICNYUNPBGMF-ZETCQYMHSA-N	-1	0	269.319	-1.240	50	0		CAAARM
Cc1nnnn1CC(=O)N[C@@H]1CCOC[C@H]1OCC(=O)[O-]	ZINC000218324856	373219365	/nfs/dbraw/zinc/21/93/65/373219365.db2.gz	AULKLPSTMDIZQL-RKDXNWHRSA-N	-1	0	299.287	-1.644	50	0		CAAARM
CN(CC(=O)N[C@@H]1COCC[C@@H]1OCC(=O)[O-])C(N)=O	ZINC000223730769	373238910	/nfs/dbraw/zinc/23/89/10/373238910.db2.gz	BLPNOYYUYGIJSV-SFYZADRCSA-N	-1	0	289.288	-1.628	50	0		CAAARM
C[C@H](C(=O)[O-])N(C)C(=O)CN1CCCS1(=O)=O	ZINC000262253532	373246791	/nfs/dbraw/zinc/24/67/91/373246791.db2.gz	ZOZBXQAXWSSKJH-SSDOTTSWSA-N	-1	0	264.303	-1.047	50	0		CAAARM
O=S(=O)([O-])C[C@H](O)C[NH2+]C(CO)(CO)CO	ZINC000001611595	373247294	/nfs/dbraw/zinc/24/72/94/373247294.db2.gz	RZQXOGQSPBYUKH-ZCFIWIBFSA-N	-1	0	259.280	-3.460	50	0	in-vitro	CAAARM
Nc1ccc(O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000002389535	373595390	/nfs/dbraw/zinc/59/53/90/373595390.db2.gz	ZARKEMJKQOXOSQ-GPTQDWHKSA-N	-1	0	285.252	-1.460	50	0		CAAARM
O=C([O-])[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000004282196	373658392	/nfs/dbraw/zinc/65/83/92/373658392.db2.gz	WVHAUDNUGBNUDZ-GOVZDWNOSA-N	-1	0	270.237	-1.042	50	0	in-man	CAAARM
CC(C)(CNC(=O)[C@@H](O)C(C)(C)CO)[C@@H](O)C(=O)[O-]	ZINC000001882727	373673920	/nfs/dbraw/zinc/67/39/20/373673920.db2.gz	HDNFTNXKXFLLNU-SFYZADRCSA-N	-1	0	277.317	-1.046	50	0	biogenic	CAAARM
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)N1	ZINC000004343218	373726284	/nfs/dbraw/zinc/72/62/84/373726284.db2.gz	JEPVUMTVFPQKQE-OKLSXTTOSA-N	-1	0	283.302	-3.462	50	0		CAAARM
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)N1	ZINC000004530260	373726344	/nfs/dbraw/zinc/72/63/44/373726344.db2.gz	JEPVUMTVFPQKQE-GUHFPMLUSA-N	-1	0	283.302	-3.462	50	0		CAAARM
CN(CC(=O)N1CCOC[C@H]1C(=O)[O-])S(C)(=O)=O	ZINC000299749047	374116286	/nfs/dbraw/zinc/11/62/86/374116286.db2.gz	IYSQECFHXZIHOE-ZETCQYMHSA-N	-1	0	280.302	-1.810	50	0		CAAARM
O=C([O-])[C@H]1CN(CCC[P@](=O)([O-])O)CC[NH2+]1	ZINC000022033348	184536622	/nfs/dbraw/zinc/53/66/22/184536622.db2.gz	CUVGUPIVTLGRGI-SSDOTTSWSA-N	-1	0	252.207	-1.087	50	0	in-vitro	CAAARM
O=C([O-])c1cccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	ZINC000003999605	304264838	/nfs/dbraw/zinc/26/48/38/304264838.db2.gz	GARSXMSFICICCI-OOCWMUITSA-N	-1	0	299.279	-1.403	50	0	biogenic	CAAARM
COCC(=O)N1CCO[C@@H](CN(CC(=O)[O-])C(C)=O)C1	ZINC000681942870	545616634	/nfs/dbraw/zinc/61/66/34/545616634.db2.gz	FZPIBPWIVQXKBA-SNVBAGLBSA-N	-1	0	288.300	-1.207	50	0		CAAARM
O=C([O-])CCC(=O)NCCNC(=O)[C@H]1CCCNC1=O	ZINC000002960297	169846202	/nfs/dbraw/zinc/84/62/02/169846202.db2.gz	DFRZZJZFBNMXCI-QMMMGPOBSA-N	-1	0	285.300	-1.390	50	0		CAAARM
O=C([O-])c1cc(=O)n(CN2CCOCC2)c(=O)[nH]1	ZINC000004114908	169934444	/nfs/dbraw/zinc/93/44/44/169934444.db2.gz	YPFGWZOPZGGXJW-UHFFFAOYSA-N	-1	0	255.230	-1.476	50	0		CAAARM
O=C([O-])c1nccnc1C(=O)N1CCN(CCO)CC1	ZINC000004324490	169957528	/nfs/dbraw/zinc/95/75/28/169957528.db2.gz	UACMXJMALJEJFD-UHFFFAOYSA-N	-1	0	280.284	-1.075	50	0		CAAARM
O=C([O-])CNC(=O)CN1C(=O)N[C@H]2NC(=O)N[C@H]21	ZINC000004992698	170051133	/nfs/dbraw/zinc/05/11/33/170051133.db2.gz	CXCKOTGRTPLISC-RITPCOANSA-N	-1	0	257.206	-2.823	50	0		CAAARM
O=C([O-])CNC(=O)CN1C(=O)N[C@H]2NC(=O)N[C@@H]21	ZINC000004992697	170051218	/nfs/dbraw/zinc/05/12/18/170051218.db2.gz	CXCKOTGRTPLISC-PHDIDXHHSA-N	-1	0	257.206	-2.823	50	0		CAAARM
COC(=O)c1nc2c(=O)[n-]c(=O)nc-2[n-]c1C(=O)OC	ZINC000006493600	170206412	/nfs/dbraw/zinc/20/64/12/170206412.db2.gz	GXHSPMKMYIKAIA-UHFFFAOYSA-N	-1	0	280.196	-1.420	50	0		CAAARM
O=C([O-])CCNC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000019980311	170958862	/nfs/dbraw/zinc/95/88/62/170958862.db2.gz	QOXDKKYEDYITQK-LURJTMIESA-N	-1	0	250.276	-1.053	50	0		CAAARM
Cn1c(=O)c2cc(C(=O)[O-])c(=O)n(C)c2n(C)c1=O	ZINC000026423221	171483349	/nfs/dbraw/zinc/48/33/49/171483349.db2.gz	HIWOWRIAAQWIGX-UHFFFAOYSA-N	-1	0	265.225	-1.366	50	0		CAAARM
Cn1c(=O)ccn(CC(=O)N2CCC[C@H](C(=O)[O-])C2)c1=O	ZINC000037436299	173207610	/nfs/dbraw/zinc/20/76/10/173207610.db2.gz	ZLYZUCMNUAJHOO-VIFPVBQESA-N	-1	0	295.295	-1.130	50	0		CAAARM
O=C([O-])Cn1cc(NC(=O)Cn2cnnn2)cn1	ZINC000038029783	174021068	/nfs/dbraw/zinc/02/10/68/174021068.db2.gz	DVJHKYMRMWODFM-UHFFFAOYSA-N	-1	0	251.206	-1.407	50	0		CAAARM
O=C([O-])C[C@H]1COCCN1C(=O)Cn1cnnn1	ZINC000072144559	176323951	/nfs/dbraw/zinc/32/39/51/176323951.db2.gz	DNHKLVQDQLCFHK-ZETCQYMHSA-N	-1	0	255.234	-1.625	50	0		CAAARM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O	ZINC000004096465	278182562	/nfs/dbraw/zinc/18/25/62/278182562.db2.gz	JINJZWSZQKHCIP-UFGQHTETSA-N	-1	0	291.256	-3.067	50	0	in-vivo	CAAARM
CS(=O)(=O)CC(=O)N[C@@H]1CCOC[C@H]1OCC(=O)[O-]	ZINC000223709356	295479804	/nfs/dbraw/zinc/47/98/04/295479804.db2.gz	OFKOHUBZBXYKJU-HTQZYQBOSA-N	-1	0	295.313	-1.594	50	0		CAAARM
O=c1[nH]c(=S)[nH]c([O-])c1[C@@H]1CCS(=O)(=O)C1	ZINC000004218888	304658395	/nfs/dbraw/zinc/65/83/95/304658395.db2.gz	ZZEKATLNQBNWOE-SCSAIBSYSA-N	-1	0	262.312	-1.432	50	0		CAAARM
O=c1[nH]c(=S)[nH]c([O-])c1[C@H]1CCS(=O)(=O)C1	ZINC000004218889	304658478	/nfs/dbraw/zinc/65/84/78/304658478.db2.gz	ZZEKATLNQBNWOE-BYPYZUCNSA-N	-1	0	262.312	-1.432	50	0		CAAARM
Cn1c(=O)c2cc(C(=O)[O-])c(=O)[nH]c2n(C)c1=O	ZINC000026423228	302892786	/nfs/dbraw/zinc/89/27/86/302892786.db2.gz	BMBUFEAMGHKODN-UHFFFAOYSA-N	-1	0	251.198	-1.376	50	0		CAAARM
O=c1[n-]c(=O)c(S[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)n[nH]1	ZINC000003983963	304815036	/nfs/dbraw/zinc/81/50/36/304815036.db2.gz	ZFFWXRUJXNIWHI-GTBMBKLPSA-N	-1	0	277.258	-3.011	50	0	biogenic	CAAARM
O=C([O-])[C@@H]1COCCN1C(=O)CN1CSCC1=O	ZINC000088373664	330375795	/nfs/dbraw/zinc/37/57/95/330375795.db2.gz	IPBAVFFUOQHGGV-ZETCQYMHSA-N	-1	0	274.298	-1.169	50	0		CAAARM
CN(CC(=O)[O-])C(=O)CN1C(=O)NC(C)(C)C1=O	ZINC000037438128	522523656	/nfs/dbraw/zinc/52/36/56/522523656.db2.gz	DSSOPJQVJCCSBY-UHFFFAOYSA-N	-1	0	257.246	-1.140	50	0		CAAARM
C=CC(=O)N[C@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-]	ZINC000004713873	567902672	/nfs/dbraw/zinc/90/26/72/567902672.db2.gz	WPCNEQNPBYEKHY-HTRCEHHLSA-N	-1	0	283.327	-1.268	50	0		CAAARM
N=c1nn[n-]n1CC(=O)N[C@@H]1c2ccccc2C[C@H]1O	ZINC000952869091	781564290	/nfs/dbraw/zinc/56/42/90/781564290.db2.gz	WRCHNJWDPCNIFK-MWLCHTKSSA-N	-1	0	274.284	-1.140	50	0		CAAARM