smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1ccc(-n2c(O)c3[n-][n-]c(C(=O)OC)c-3c2=O)cc1	ZINC000004188230	181082952	/nfs/dbraw/zinc/08/29/52/181082952.db2.gz	ABJLXTGNYKZUFN-GHMZBOCLSA-N	-2	3	317.301	0.076	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)ccc3C)c(=O)c1-2	ZINC000096316600	395752414	/nfs/dbraw/zinc/75/24/14/395752414.db2.gz	MDDAPCSZKDCYDM-NEPJUHHUSA-N	-2	3	315.329	0.684	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c1-2	ZINC000100057524	395762458	/nfs/dbraw/zinc/76/24/58/395762458.db2.gz	MHFNJSXACBOZDX-RYUDHWBXSA-N	-2	3	315.329	0.684	50	0		DCAAHL
CC(=O)NCCc1ccc(S(=O)(=O)[N-][C@@H](C)C(=O)[O-])s1	ZINC000299002646	278118364	/nfs/dbraw/zinc/11/83/64/278118364.db2.gz	BHGDEGXTUSULKH-ZETCQYMHSA-N	-2	3	320.392	0.178	50	0		DCAAHL
Cc1c([O-])nc(CCNC(=O)c2ccoc2C2CC2)[n-]c1=O	ZINC000225625718	186284514	/nfs/dbraw/zinc/28/45/14/186284514.db2.gz	JBBLUCUGOURBJB-UHFFFAOYSA-N	-2	3	303.318	0.968	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Cl)c(=O)c1-2	ZINC000018059318	182091493	/nfs/dbraw/zinc/09/14/93/182091493.db2.gz	YMHQMPQRXPUJBL-ZJUUUORDSA-N	-2	3	321.720	0.720	50	0		DCAAHL
CCOC(=O)c1cc(NC(=O)c2c(C(=O)[O-])cnn2C)n[n-]1	ZINC000020616519	182239042	/nfs/dbraw/zinc/23/90/42/182239042.db2.gz	IADGTVZKDKEZDD-UHFFFAOYSA-N	-2	3	307.266	0.270	50	0		DCAAHL
CCOC(=O)c1cc(NC(=O)c2c(C(=O)[O-])cnn2C)[n-]n1	ZINC000020616519	182239043	/nfs/dbraw/zinc/23/90/43/182239043.db2.gz	IADGTVZKDKEZDD-UHFFFAOYSA-N	-2	3	307.266	0.270	50	0		DCAAHL
O=C([O-])C[C@@H](CNC(=O)c1cc(=O)[n-]c(=O)[nH]1)c1ccccc1	ZINC000003148583	395682286	/nfs/dbraw/zinc/68/22/86/395682286.db2.gz	FYRVHIGVUQJEGI-JTQLQIEISA-N	-2	3	317.301	0.052	50	0		DCAAHL
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3cccc(C)c3)c(=O)c1-2	ZINC000101019896	395763793	/nfs/dbraw/zinc/76/37/93/395763793.db2.gz	UZPWBSVAGQUZSZ-KOLCDFICSA-N	-2	3	316.273	0.379	50	0		DCAAHL
O=C([O-])c1nscc1S(=O)(=O)[N-]C[C@H]1CCCOC1	ZINC000564922954	288788698	/nfs/dbraw/zinc/78/86/98/288788698.db2.gz	JIPAHEUFPGBYNE-SSDOTTSWSA-N	-2	3	306.365	0.546	50	0		DCAAHL
O=C([O-])[C@H]1CN(C(=O)c2ccc3cccnc3c2[O-])CCN1	ZINC000071753043	191024164	/nfs/dbraw/zinc/02/41/64/191024164.db2.gz	NRSQTCPIANUKPP-LLVKDONJSA-N	-2	3	301.302	0.439	50	0		DCAAHL
O=C([O-])C[C@H](CNC(=O)c1cc(=O)[n-]c(=O)[nH]1)c1ccccc1	ZINC000003148584	395682312	/nfs/dbraw/zinc/68/23/12/395682312.db2.gz	FYRVHIGVUQJEGI-SNVBAGLBSA-N	-2	3	317.301	0.052	50	0		DCAAHL
Cc1cc(C(=O)N2CCNC[C@H]2C)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000262544380	301101535	/nfs/dbraw/zinc/10/15/35/301101535.db2.gz	JUDOVDAJYCETCM-MRVPVSSYSA-N	-2	3	303.322	0.178	50	0		DCAAHL
O=C([O-])[C@@H](CCCP(=O)([O-])[O-])NC(=O)Cc1ccccc1	ZINC000002139855	304093510	/nfs/dbraw/zinc/09/35/10/304093510.db2.gz	XIXARRXCSHROMO-LLVKDONJSA-N	-3	3	315.262	0.756	50	0	biogenic	DCAAHL
CCOc1ccc(-n2c(O)c3[n-][n-]c(C(=O)OC)c-3c2=O)cc1	ZINC000100052825	193793479	/nfs/dbraw/zinc/79/34/79/193793479.db2.gz	ABJLXTGNYKZUFN-WDEREUQCSA-N	-2	3	317.301	0.076	50	0		DCAAHL
CCOc1ccc(-n2c(O)c3[n-][n-]c(C(=O)OC)c-3c2=O)cc1	ZINC000100052822	395762652	/nfs/dbraw/zinc/76/26/52/395762652.db2.gz	ABJLXTGNYKZUFN-MNOVXSKESA-N	-2	3	317.301	0.076	50	0		DCAAHL
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3cccc(C)c3)c(=O)c1-2	ZINC000101019893	395763810	/nfs/dbraw/zinc/76/38/10/395763810.db2.gz	UZPWBSVAGQUZSZ-ONGXEEELSA-N	-2	3	316.273	0.379	50	0		DCAAHL
CC(=O)c1cccc([N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)c1	ZINC000005329132	181230088	/nfs/dbraw/zinc/23/00/88/181230088.db2.gz	JMKCWWRXZJBVHQ-UHFFFAOYSA-N	-2	3	309.303	0.067	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(OC)c3)c(=O)c1-2	ZINC000100048858	193793747	/nfs/dbraw/zinc/79/37/47/193793747.db2.gz	ZXMSFIQJVKQWGR-QWRGUYRKSA-N	-2	3	317.301	0.076	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Cl)c(=O)c1-2	ZINC000100057859	395762510	/nfs/dbraw/zinc/76/25/10/395762510.db2.gz	YMHQMPQRXPUJBL-NXEZZACHSA-N	-2	3	321.720	0.720	50	0		DCAAHL
CCC[C@]1(C(=O)[O-])CCCN(Cc2cc(=O)n3nc[n-]c3n2)C1	ZINC000101772716	395767037	/nfs/dbraw/zinc/76/70/37/395767037.db2.gz	SXEYJAKYTMOGKL-HNNXBMFYSA-N	-2	3	319.365	0.885	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3CC)c(=O)c1-2	ZINC000018168025	182095877	/nfs/dbraw/zinc/09/58/77/182095877.db2.gz	LEYBITBXYNKQLF-VXGBXAGGSA-N	-2	3	315.329	0.629	50	0		DCAAHL
O=C(NCCCNC(=O)c1cncc([O-])c1)c1cncc([O-])c1	ZINC000001890728	395681289	/nfs/dbraw/zinc/68/12/89/395681289.db2.gz	CKVFDYKGVXFENG-UHFFFAOYSA-N	-2	3	316.317	0.438	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3F)c(=O)c1-2	ZINC000100061342	395762602	/nfs/dbraw/zinc/76/26/02/395762602.db2.gz	IUVQLEITIGXDTB-VHSXEESVSA-N	-2	3	305.265	0.206	50	0		DCAAHL
COC(=O)c1cc(S(=O)(=O)[N-][C@@H](C)CC(=O)[O-])oc1C	ZINC000270416597	396465615	/nfs/dbraw/zinc/46/56/15/396465615.db2.gz	DLKMMZJSMYBXDQ-LURJTMIESA-N	-2	3	305.308	0.516	50	0		DCAAHL
O=C([O-])C[C@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)c1ccccc1	ZINC000215600536	416327128	/nfs/dbraw/zinc/32/71/28/416327128.db2.gz	QYEKMOVVKHPUTO-JTQLQIEISA-N	-2	3	303.274	0.009	50	0		DCAAHL
O=C([O-])C[C@@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)c1ccccc1	ZINC000215600494	416327153	/nfs/dbraw/zinc/32/71/53/416327153.db2.gz	QYEKMOVVKHPUTO-SNVBAGLBSA-N	-2	3	303.274	0.009	50	0		DCAAHL
C[C@H](CNC(=O)c1cncc([O-])c1)NC(=O)c1cncc([O-])c1	ZINC000002099979	395681235	/nfs/dbraw/zinc/68/12/35/395681235.db2.gz	LMMZHPWDSHTAMF-SECBINFHSA-N	-2	3	316.317	0.436	50	0	biogenic	DCAAHL
O=C([O-])C[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000002927920	395682069	/nfs/dbraw/zinc/68/20/69/395682069.db2.gz	GJBPQYHRQFWZHL-UHFFFAOYSA-N	-2	3	300.155	0.874	50	0		DCAAHL
O=C([O-])[C@@H]1CN(CC2CC2)CCN(C(=O)c2cc(=O)[n-]o2)C1	ZINC000097522002	395758662	/nfs/dbraw/zinc/75/86/62/395758662.db2.gz	YFQIHCUGTVQYSI-SNVBAGLBSA-N	-2	3	309.322	0.249	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(F)cc3)c(=O)c1-2	ZINC000100057536	395762675	/nfs/dbraw/zinc/76/26/75/395762675.db2.gz	PLHWYAWDTNCCGB-NXEZZACHSA-N	-2	3	305.265	0.206	50	0		DCAAHL
COC(=O)c1cc(S(=O)(=O)[N-]CCCCC(=O)[O-])oc1C	ZINC000274934957	415365569	/nfs/dbraw/zinc/36/55/69/415365569.db2.gz	PSFTWMTUCLQDAS-UHFFFAOYSA-N	-2	3	319.335	0.908	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3c(C)cc(C)cc3C)c(=O)c1-2	ZINC000100061363	290928172	/nfs/dbraw/zinc/92/81/72/290928172.db2.gz	IBSFJPURTCQVNL-QWRGUYRKSA-N	-2	3	315.329	0.602	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cc(Cl)ccc3C)c(=O)c1-2	ZINC000100628293	395763712	/nfs/dbraw/zinc/76/37/12/395763712.db2.gz	ZOQPQDXPGPZXDV-ZJUUUORDSA-N	-2	3	321.720	0.639	50	0		DCAAHL
O=C([O-])[C@H](Cc1c[nH]cn1)[N-]S(=O)(=O)c1cccs1	ZINC000021540556	182280029	/nfs/dbraw/zinc/28/00/29/182280029.db2.gz	PPNNXOUWDNEFPS-QMMMGPOBSA-N	-2	3	301.349	0.445	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(OC)cc3)c(=O)c1-2	ZINC000100510441	395763235	/nfs/dbraw/zinc/76/32/35/395763235.db2.gz	ZSWXBPWBKTXLBE-QWRGUYRKSA-N	-2	3	317.301	0.076	50	0		DCAAHL
CCc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)OC)c-2c1=O	ZINC000095481304	185373919	/nfs/dbraw/zinc/37/39/19/185373919.db2.gz	BYXNYHPMEAWBOU-GHMZBOCLSA-N	-2	3	301.302	0.239	50	0		DCAAHL
CN(CCC(=O)[O-])C(=O)c1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1	ZINC000268922589	529872720	/nfs/dbraw/zinc/87/27/20/529872720.db2.gz	BSGMRWAKCDAAQH-OAHLLOKOSA-N	-2	3	319.317	0.288	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3C)c(=O)c1-2	ZINC000018180591	182097101	/nfs/dbraw/zinc/09/71/01/182097101.db2.gz	CKGDVBSADPGILL-GHMZBOCLSA-N	-2	3	301.302	0.375	50	0		DCAAHL
CCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)[N-]C)o2)s1	ZINC000030568714	395702966	/nfs/dbraw/zinc/70/29/66/395702966.db2.gz	DGMGZPUPMMEYEG-UHFFFAOYSA-N	-2	3	316.364	0.854	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3C)c(=O)c1-2	ZINC000100048819	395762057	/nfs/dbraw/zinc/76/20/57/395762057.db2.gz	UMEIVWNFSLFZMY-RYUDHWBXSA-N	-2	3	315.329	0.684	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3C)c(=O)c1-2	ZINC000100048817	395762213	/nfs/dbraw/zinc/76/22/13/395762213.db2.gz	UMEIVWNFSLFZMY-NWDGAFQWSA-N	-2	3	315.329	0.684	50	0		DCAAHL
Cc1c(CC(=O)NC[C@@H](C)O)c(=O)oc2cc([O-])cc([O-])c12	ZINC000012892874	395688145	/nfs/dbraw/zinc/68/81/45/395688145.db2.gz	BTBXRLAVEUKQLD-SSDOTTSWSA-N	-2	3	307.302	0.552	50	0	biogenic	DCAAHL
Cc1c(CC(=O)N2CCOCC2)c(=O)oc2cc([O-])cc([O-])c12	ZINC000013627814	395688663	/nfs/dbraw/zinc/68/86/63/395688663.db2.gz	AVNPESVRVSGPSX-UHFFFAOYSA-N	-2	3	319.313	0.914	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2	ZINC000100510410	395763177	/nfs/dbraw/zinc/76/31/77/395763177.db2.gz	QQXQXQPYWRSPSW-QWRGUYRKSA-N	-2	3	301.302	0.375	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Cl)cc3)c(=O)c1-2	ZINC000100510423	395763180	/nfs/dbraw/zinc/76/31/80/395763180.db2.gz	DUSKOZOKHATRJQ-ZJUUUORDSA-N	-2	3	321.720	0.720	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)cc(C)c3)c(=O)c1-2	ZINC000100639778	395763613	/nfs/dbraw/zinc/76/36/13/395763613.db2.gz	KNLOLCCCXCVSNW-QWRGUYRKSA-N	-2	3	301.302	0.294	50	0		DCAAHL
COC(=O)c1cc(S(=O)(=O)[N-]C[C@@H](C)C(=O)[O-])oc1C	ZINC000274945554	415369208	/nfs/dbraw/zinc/36/92/08/415369208.db2.gz	RSTJYFYNVTYXJJ-ZCFIWIBFSA-N	-2	3	305.308	0.374	50	0		DCAAHL
O=C([O-])CN(C(=O)c1ccc2n[n-]nc2c1)C1CCOCC1	ZINC000362682819	257236189	/nfs/dbraw/zinc/23/61/89/257236189.db2.gz	GXBBBJZGQCKALC-UHFFFAOYSA-N	-2	3	304.306	0.664	50	0		DCAAHL
COCCNC(=O)Cc1c(C)c2c([O-])cc([O-])cc2oc1=O	ZINC000008490554	395684654	/nfs/dbraw/zinc/68/46/54/395684654.db2.gz	GSAWMLMPMKJSMQ-UHFFFAOYSA-N	-2	3	307.302	0.818	50	0		DCAAHL
C[C@@H](Sc1nc2ccccc2c(=O)[n-]1)C(=O)NCC(=O)[O-]	ZINC000011867342	395686948	/nfs/dbraw/zinc/68/69/48/395686948.db2.gz	VGVQPTARJMMAPZ-SSDOTTSWSA-N	-2	3	307.331	0.605	50	0		DCAAHL
O=C([O-])COc1ccccc1CN1CC[C@H](C(=O)[O-])[C@H](O)C1	ZINC001704316323	1179971579	/nfs/dbraw/zinc/97/15/79/1179971579.db2.gz	YBGXGHXLGJDRHA-NWDGAFQWSA-N	-2	3	309.318	0.417	50	0		DCAAHL
CC(=O)Nc1cccc([N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)c1	ZINC000004270316	181089965	/nfs/dbraw/zinc/08/99/65/181089965.db2.gz	CXRJQPJPPGJYKE-UHFFFAOYSA-N	-2	3	324.318	0.235	50	0		DCAAHL
COC(=O)c1c(C)oc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)[O-]	ZINC000036969695	395725463	/nfs/dbraw/zinc/72/54/63/395725463.db2.gz	NBALOJFHDOROFD-RXMQYKEDSA-N	-2	3	305.308	0.434	50	0		DCAAHL
O=C([O-])CSc1nnc(Cc2nnn[n-]2)n1-c1ccccc1	ZINC000067965877	396040787	/nfs/dbraw/zinc/04/07/87/396040787.db2.gz	FLNMTFOZRJOIIV-UHFFFAOYSA-N	-2	3	317.334	0.548	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3c(C)cc(C)cc3C)c(=O)c1-2	ZINC000100061367	290928694	/nfs/dbraw/zinc/92/86/94/290928694.db2.gz	IBSFJPURTCQVNL-GHMZBOCLSA-N	-2	3	315.329	0.602	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Cl)cc3)c(=O)c1-2	ZINC000100660506	395763562	/nfs/dbraw/zinc/76/35/62/395763562.db2.gz	XAEHOUHENKOUJJ-RKDXNWHRSA-N	-2	3	307.693	0.330	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3CC)c(=O)c1-2	ZINC000100998011	395763880	/nfs/dbraw/zinc/76/38/80/395763880.db2.gz	LEYBITBXYNKQLF-RYUDHWBXSA-N	-2	3	315.329	0.629	50	0		DCAAHL
O=C([O-])[C@@H]1CN(C(=O)c2ccc3cccnc3c2[O-])CCN1	ZINC000071753042	191023544	/nfs/dbraw/zinc/02/35/44/191023544.db2.gz	NRSQTCPIANUKPP-NSHDSACASA-N	-2	3	301.302	0.439	50	0		DCAAHL
O=C([O-])c1nccnc1C(=O)Nc1nnc(C(F)(F)F)[n-]1	ZINC000072401323	191150588	/nfs/dbraw/zinc/15/05/88/191150588.db2.gz	ZJIVMFLXSYKWSY-UHFFFAOYSA-N	-2	3	302.172	0.564	50	0		DCAAHL
O=C([O-])c1nccnc1C(=O)Nc1nc(C(F)(F)F)n[n-]1	ZINC000072401323	191150591	/nfs/dbraw/zinc/15/05/91/191150591.db2.gz	ZJIVMFLXSYKWSY-UHFFFAOYSA-N	-2	3	302.172	0.564	50	0		DCAAHL
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2	ZINC000005069732	181200612	/nfs/dbraw/zinc/20/06/12/181200612.db2.gz	PZCCVITWUIVBNF-GXSJLCMTSA-N	-2	3	316.273	0.379	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3C)c(=O)c1-2	ZINC000100061354	395762567	/nfs/dbraw/zinc/76/25/67/395762567.db2.gz	SHYZHEQLCKMYAP-UWVGGRQHSA-N	-2	3	321.720	0.639	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3F)c(=O)c1-2	ZINC000004481389	181113117	/nfs/dbraw/zinc/11/31/17/181113117.db2.gz	IUVQLEITIGXDTB-NXEZZACHSA-N	-2	3	305.265	0.206	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C)c3C)c(=O)c1-2	ZINC000004831892	181158528	/nfs/dbraw/zinc/15/85/28/181158528.db2.gz	NSDBTGQATAHIJG-RYUDHWBXSA-N	-2	3	315.329	0.684	50	0		DCAAHL
Cc1c(CC(=O)NCCCO)c(=O)oc2cc([O-])cc([O-])c12	ZINC000008791752	395684887	/nfs/dbraw/zinc/68/48/87/395684887.db2.gz	LHOXDCUNPLBMNW-UHFFFAOYSA-N	-2	3	307.302	0.554	50	0	biogenic	DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)ccc3C)c(=O)c1-2	ZINC000096316598	395752456	/nfs/dbraw/zinc/75/24/56/395752456.db2.gz	MDDAPCSZKDCYDM-NWDGAFQWSA-N	-2	3	315.329	0.684	50	0		DCAAHL
CCOc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)OC)c-2c1=O	ZINC000100062377	395762561	/nfs/dbraw/zinc/76/25/61/395762561.db2.gz	UMDBHGHZVHNQDX-QWRGUYRKSA-N	-2	3	317.301	0.076	50	0		DCAAHL
CCOC(=O)c1[n-]cnc1SC[C@H](NC(C)=O)C(=O)[O-]	ZINC000005799566	181285267	/nfs/dbraw/zinc/28/52/67/181285267.db2.gz	TWRSKEDRKXJNNV-ZETCQYMHSA-N	-2	3	301.324	0.268	50	0		DCAAHL
CCOC(=O)c1nc[n-]c1SC[C@H](NC(C)=O)C(=O)[O-]	ZINC000005799566	181285270	/nfs/dbraw/zinc/28/52/70/181285270.db2.gz	TWRSKEDRKXJNNV-ZETCQYMHSA-N	-2	3	301.324	0.268	50	0		DCAAHL
O=c1cc(Cc2n[n-]c(=S)n2-c2ccccc2)[nH]c(=O)[n-]1	ZINC000005905979	181295230	/nfs/dbraw/zinc/29/52/30/181295230.db2.gz	NFDNPXXLRTVBRW-UHFFFAOYSA-N	-2	3	301.331	0.897	50	0		DCAAHL
O=C([O-])[C@H](CCP(=O)([O-])[O-])NC(=O)Cc1ccccc1	ZINC000002139986	395681307	/nfs/dbraw/zinc/68/13/07/395681307.db2.gz	LWEKZOMJMNLYAS-JTQLQIEISA-N	-3	3	301.235	0.366	50	0	biogenic	DCAAHL
CCOC(=O)c1[n-]c(=O)[nH]c1CSc1nnc(C)c(=O)[n-]1	ZINC000003117445	395682277	/nfs/dbraw/zinc/68/22/77/395682277.db2.gz	IHDZARWDIXGYNU-UHFFFAOYSA-N	-2	3	311.323	0.371	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3F)c(=O)c1-2	ZINC000100061345	395762492	/nfs/dbraw/zinc/76/24/92/395762492.db2.gz	IUVQLEITIGXDTB-UWVGGRQHSA-N	-2	3	305.265	0.206	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3C)c(=O)c1-2	ZINC000100061352	395762633	/nfs/dbraw/zinc/76/26/33/395762633.db2.gz	SHYZHEQLCKMYAP-ZJUUUORDSA-N	-2	3	321.720	0.639	50	0		DCAAHL
CCOC(=O)c1cnc(-n2[n-]c(C(F)(F)F)cc2=O)[n-]c1=O	ZINC000004025182	181063318	/nfs/dbraw/zinc/06/33/18/181063318.db2.gz	QJEGIXGMTSFODU-UHFFFAOYSA-N	-2	3	318.211	0.444	50	0		DCAAHL
CCc1c([O-])nc(SCC(=O)Nc2cc(C)on2)[n-]c1=O	ZINC000000209659	395680121	/nfs/dbraw/zinc/68/01/21/395680121.db2.gz	YMHHLCMWHNSARH-UHFFFAOYSA-N	-2	3	310.335	0.693	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Cl)c(=O)c1-2	ZINC000100057853	395762590	/nfs/dbraw/zinc/76/25/90/395762590.db2.gz	YMHQMPQRXPUJBL-VHSXEESVSA-N	-2	3	321.720	0.720	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100544174	395763207	/nfs/dbraw/zinc/76/32/07/395763207.db2.gz	LPBXLYYIGKHSND-WDEREUQCSA-N	-2	3	317.301	0.076	50	0		DCAAHL
CCc1ccc(-n2c(O)c3[n-][n-]c(C(=O)OC)c-3c2=O)cc1	ZINC000100857529	395763856	/nfs/dbraw/zinc/76/38/56/395763856.db2.gz	NCEUTQXYMUSLCC-MNOVXSKESA-N	-2	3	301.302	0.239	50	0		DCAAHL
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3cccc(C)c3)c(=O)c1-2	ZINC000101019900	395763968	/nfs/dbraw/zinc/76/39/68/395763968.db2.gz	UZPWBSVAGQUZSZ-MWLCHTKSSA-N	-2	3	316.273	0.379	50	0		DCAAHL
Cc1cc(C(=O)N2CCN[C@H](C)C2)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000262597613	301101550	/nfs/dbraw/zinc/10/15/50/301101550.db2.gz	LRJGMZIXHKICGJ-MRVPVSSYSA-N	-2	3	303.322	0.178	50	0		DCAAHL
Cc1c([O-])ccc2c(C)c(CC(=O)NCC(=O)[O-])c(=O)oc12	ZINC000004062866	181068876	/nfs/dbraw/zinc/06/88/76/181068876.db2.gz	RDUDGDSHBWLLTB-UHFFFAOYSA-N	-2	3	305.286	0.859	50	0	biogenic	DCAAHL
O=C([O-])[C@H](CCCP(=O)([O-])[O-])NC(=O)Cc1ccccc1	ZINC000002139853	304170633	/nfs/dbraw/zinc/17/06/33/304170633.db2.gz	XIXARRXCSHROMO-NSHDSACASA-N	-3	3	315.262	0.756	50	0	biogenic	DCAAHL
O=c1[n-]c(=S)[nH]c([O-])c1Cc1c([O-])[nH]c(=S)[n-]c1=O	ZINC000003672462	257267340	/nfs/dbraw/zinc/26/73/40/257267340.db2.gz	OKJVIKIFSLBTHA-UHFFFAOYSA-N	-4	3	300.321	0.593	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3C)c(=O)c1-2	ZINC000100056120	395762607	/nfs/dbraw/zinc/76/26/07/395762607.db2.gz	CGPGAUDCVLLLEW-GHMZBOCLSA-N	-2	3	301.302	0.294	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc4ccccc43)c(=O)c1-2	ZINC000100872152	395763779	/nfs/dbraw/zinc/76/37/79/395763779.db2.gz	NCSPAOJVBXCTFA-CHWSQXEVSA-N	-2	3	323.308	0.830	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)c(Cl)c3)c(=O)c1-2	ZINC000100775428	193803968	/nfs/dbraw/zinc/80/39/68/193803968.db2.gz	WNGPSKSMZMUCIF-VHSXEESVSA-N	-2	3	321.720	0.639	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2	ZINC000100050409	395762515	/nfs/dbraw/zinc/76/25/15/395762515.db2.gz	MPOQDJNXYFLADA-RKDXNWHRSA-N	-2	3	307.693	0.330	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)ccc3C)c(=O)c1-2	ZINC000100050355	395762596	/nfs/dbraw/zinc/76/25/96/395762596.db2.gz	GUTVTRKIDBAZQV-MNOVXSKESA-N	-2	3	301.302	0.294	50	0		DCAAHL
Nc1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1S(=O)(=O)[O-]	ZINC000002529815	415125804	/nfs/dbraw/zinc/12/58/04/415125804.db2.gz	HIVUAOXLSJITPA-UHFFFAOYSA-N	-3	3	319.316	0.621	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2	ZINC000004188237	181083121	/nfs/dbraw/zinc/08/31/21/181083121.db2.gz	MPOQDJNXYFLADA-BDAKNGLRSA-N	-2	3	307.693	0.330	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C)c3)c(=O)c1-2	ZINC000004369223	181103196	/nfs/dbraw/zinc/10/31/96/181103196.db2.gz	PTCQESBPQMEHJX-GHMZBOCLSA-N	-2	3	301.302	0.375	50	0		DCAAHL
O=C([O-])[C@H]1CN(CC2CC2)CCN(C(=O)c2cc(=O)[n-]o2)C1	ZINC000097521999	395758513	/nfs/dbraw/zinc/75/85/13/395758513.db2.gz	YFQIHCUGTVQYSI-JTQLQIEISA-N	-2	3	309.322	0.249	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100544178	395763233	/nfs/dbraw/zinc/76/32/33/395763233.db2.gz	LPBXLYYIGKHSND-GHMZBOCLSA-N	-2	3	317.301	0.076	50	0		DCAAHL
O=C([O-])c1nscc1S(=O)(=O)[N-]C[C@@H]1CCCOC1	ZINC000564922955	288788696	/nfs/dbraw/zinc/78/86/96/288788696.db2.gz	JIPAHEUFPGBYNE-ZETCQYMHSA-N	-2	3	306.365	0.546	50	0		DCAAHL
Cc1c([O-])ccc2c(CC(=O)NCCC(=O)[O-])cc(=O)oc12	ZINC000004064658	181068841	/nfs/dbraw/zinc/06/88/41/181068841.db2.gz	ICHULAFRFDVMPU-UHFFFAOYSA-N	-2	3	305.286	0.940	50	0	biogenic	DCAAHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2ccc(F)cc2F)c[nH]1	ZINC000004479995	181112954	/nfs/dbraw/zinc/11/29/54/181112954.db2.gz	PACWULORORWNBF-UHFFFAOYSA-N	-2	3	303.246	0.142	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)cc(C)c3)c(=O)c1-2	ZINC000017858961	182087223	/nfs/dbraw/zinc/08/72/23/182087223.db2.gz	HPDVHPKKACYSDP-VXGBXAGGSA-N	-2	3	315.329	0.684	50	0		DCAAHL
Cc1c(CC(=O)Nn2cnnc2)c(=O)oc2cc([O-])cc([O-])c12	ZINC000009341617	395685320	/nfs/dbraw/zinc/68/53/20/395685320.db2.gz	VOVAWAJDBBGNFM-UHFFFAOYSA-N	-2	3	316.273	0.417	50	0		DCAAHL
Cc1c(CC(=O)NC(C)(C)CO)c(=O)oc2cc([O-])cc([O-])c12	ZINC000012896484	395688213	/nfs/dbraw/zinc/68/82/13/395688213.db2.gz	VYEWLGQAUGSDSU-UHFFFAOYSA-N	-2	3	321.329	0.942	50	0	biogenic	DCAAHL
O=S(=O)([O-])c1cc([O-])c2c(O)cc(S(=O)(=O)[O-])cc2c1	ZINC000001532215	395681046	/nfs/dbraw/zinc/68/10/46/395681046.db2.gz	HLVXFWDLRHCZEI-UHFFFAOYSA-N	-3	3	320.300	0.744	50	0	in-vivo	DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Cl)c(=O)c1-2	ZINC000100544196	395763187	/nfs/dbraw/zinc/76/31/87/395763187.db2.gz	QDCLWKHKBCWTDH-IUCAKERBSA-N	-2	3	307.693	0.330	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)c(Cl)c3)c(=O)c1-2	ZINC000100775416	395763671	/nfs/dbraw/zinc/76/36/71/395763671.db2.gz	WNGPSKSMZMUCIF-ZJUUUORDSA-N	-2	3	321.720	0.639	50	0		DCAAHL
Cc1cc(C(=O)N2CCN[C@@H](C)C2)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000262597615	301101880	/nfs/dbraw/zinc/10/18/80/301101880.db2.gz	LRJGMZIXHKICGJ-QMMMGPOBSA-N	-2	3	303.322	0.178	50	0		DCAAHL
C[N-]S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2C(=O)[O-])c(C)o1	ZINC000262693875	530025021	/nfs/dbraw/zinc/02/50/21/530025021.db2.gz	GZYSJFJEDRGDFC-VIFPVBQESA-N	-2	3	316.335	0.185	50	0		DCAAHL
CCCC(=O)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1	ZINC000005259950	181223200	/nfs/dbraw/zinc/22/32/00/181223200.db2.gz	XFNBOTNAZFPHDU-UHFFFAOYSA-N	-2	3	320.392	0.663	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Cl)c(=O)c1-2	ZINC000100057857	395762548	/nfs/dbraw/zinc/76/25/48/395762548.db2.gz	YMHQMPQRXPUJBL-UWVGGRQHSA-N	-2	3	321.720	0.720	50	0		DCAAHL
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2	ZINC000101020905	395763992	/nfs/dbraw/zinc/76/39/92/395763992.db2.gz	PZCCVITWUIVBNF-KOLCDFICSA-N	-2	3	316.273	0.379	50	0		DCAAHL
CN1CCN(C(=O)Cc2ccc([O-])c(Cl)c2)C[C@@H]1C(=O)[O-]	ZINC000067805868	396033846	/nfs/dbraw/zinc/03/38/46/396033846.db2.gz	YAHTYDSGLXZUQG-LLVKDONJSA-N	-2	3	312.753	0.815	50	0		DCAAHL
CC(=O)N1CCc2ccccc2[C@@H]1c1c([O-])[nH]c(=O)[n-]c1=O	ZINC000000488974	278059639	/nfs/dbraw/zinc/05/96/39/278059639.db2.gz	RLKBEJZZQHRXGR-GFCCVEGCSA-N	-2	3	301.302	0.263	50	0	biogenic	DCAAHL
CN(CCC(=O)[O-])C(=O)c1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1	ZINC000268922588	529872710	/nfs/dbraw/zinc/87/27/10/529872710.db2.gz	BSGMRWAKCDAAQH-HNNXBMFYSA-N	-2	3	319.317	0.288	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(OC)c3)c(=O)c1-2	ZINC000100048861	193793876	/nfs/dbraw/zinc/79/38/76/193793876.db2.gz	ZXMSFIQJVKQWGR-GHMZBOCLSA-N	-2	3	317.301	0.076	50	0		DCAAHL
O=C([O-])c1n[n-]c(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)n1	ZINC000022034424	395691774	/nfs/dbraw/zinc/69/17/74/395691774.db2.gz	TZPUOJIUEIZXKR-UHFFFAOYSA-N	-3	3	302.202	0.002	50	0		DCAAHL
O=C([O-])c1nnc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)[n-]1	ZINC000022034424	395691775	/nfs/dbraw/zinc/69/17/75/395691775.db2.gz	TZPUOJIUEIZXKR-UHFFFAOYSA-N	-3	3	302.202	0.002	50	0		DCAAHL
Cc1cc(C(=O)N2C[C@H](C)N[C@@H](C)C2)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000154121118	301123134	/nfs/dbraw/zinc/12/31/34/301123134.db2.gz	JXSMBUGCHPPXEF-IUCAKERBSA-N	-2	3	317.349	0.155	50	0		DCAAHL
CS(=O)(=O)[N-][C@@H]1COCC[C@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000222793313	545942815	/nfs/dbraw/zinc/94/28/15/545942815.db2.gz	RQWYGZDDWXDENT-VXGBXAGGSA-N	-2	3	315.347	0.470	50	0		DCAAHL
CCc1c([O-])nc(SCC(=O)NCc2ccco2)[n-]c1=O	ZINC000000033334	395679730	/nfs/dbraw/zinc/67/97/30/395679730.db2.gz	DTKUWIAUENPXJE-UHFFFAOYSA-N	-2	3	309.347	0.668	50	0		DCAAHL
CCCCC[N@H+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000001533877	395680980	/nfs/dbraw/zinc/68/09/80/395680980.db2.gz	MPBVHIBUJCELCL-UHFFFAOYSA-N	-3	3	319.231	0.500	50	0	fda	DCAAHL
CCCCC[N@@H+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000001533877	395680981	/nfs/dbraw/zinc/68/09/81/395680981.db2.gz	MPBVHIBUJCELCL-UHFFFAOYSA-N	-3	3	319.231	0.500	50	0	fda	DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)cc(C)c3)c(=O)c1-2	ZINC000100639779	395763692	/nfs/dbraw/zinc/76/36/92/395763692.db2.gz	KNLOLCCCXCVSNW-GHMZBOCLSA-N	-2	3	301.302	0.294	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3CC)c(=O)c1-2	ZINC000100998007	395763822	/nfs/dbraw/zinc/76/38/22/395763822.db2.gz	LEYBITBXYNKQLF-NEPJUHHUSA-N	-2	3	315.329	0.629	50	0		DCAAHL
COC(=O)c1cc(S(=O)(=O)[N-]C2(C(=O)[O-])CC2)oc1C	ZINC000282930646	217332941	/nfs/dbraw/zinc/33/29/41/217332941.db2.gz	TYRUHITUXJOFEM-UHFFFAOYSA-N	-2	3	303.292	0.270	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(CC)cc3)c(=O)c1-2	ZINC000100905248	395763914	/nfs/dbraw/zinc/76/39/14/395763914.db2.gz	TYIZLMGPWRYNPD-NEPJUHHUSA-N	-2	3	315.329	0.629	50	0		DCAAHL
CC1(C)OC[C@H]2C[C@]21[N-]S(=O)(=O)c1csnc1C(=O)[O-]	ZINC000530153316	417545636	/nfs/dbraw/zinc/54/56/36/417545636.db2.gz	NZNYICISRGTEGJ-KBUNVGBDSA-N	-2	3	318.376	0.687	50	0		DCAAHL
C[C@](O)(C[N-]S(=O)(=O)c1cc(F)ccc1Cl)C(=O)[O-]	ZINC000097895603	658078736	/nfs/dbraw/zinc/07/87/36/658078736.db2.gz	GYPJHZJTQTXZAI-JTQLQIEISA-N	-2	3	311.718	0.593	50	0		DCAAHL
O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)Cc1ccc([O-])c(F)c1)C2	ZINC001704309315	1179969612	/nfs/dbraw/zinc/96/96/12/1179969612.db2.gz	QSBDFLRPTYOXGC-GASCZTMLSA-N	-3	3	323.276	0.462	50	0		DCAAHL
Cc1ccc2c(C)nc(NC3=N[C@@H](CC(=O)[O-])C(=O)[N-]3)nc2c1	ZINC000000261080	395680228	/nfs/dbraw/zinc/68/02/28/395680228.db2.gz	IXYGMUZUDQMGLB-NSHDSACASA-N	-2	3	313.317	0.988	50	0	biogenic	DCAAHL
CCc1ccc(-n2c(O)c3[n-][n-]c(C(=O)OC)c-3c2=O)cc1	ZINC000100857539	395763818	/nfs/dbraw/zinc/76/38/18/395763818.db2.gz	NCEUTQXYMUSLCC-WDEREUQCSA-N	-2	3	301.302	0.239	50	0		DCAAHL
O=C(NCCc1nc([O-])cc(=O)[n-]1)[C@@H]1CCc2ccccc2O1	ZINC000219870766	395846940	/nfs/dbraw/zinc/84/69/40/395846940.db2.gz	KKNHLQYDFGBLNE-LBPRGKRZSA-N	-2	3	315.329	0.940	50	0		DCAAHL
CN1CCN(C(=O)Cc2ccc([O-])c(Cl)c2)C[C@H]1C(=O)[O-]	ZINC000067805869	396033989	/nfs/dbraw/zinc/03/39/89/396033989.db2.gz	YAHTYDSGLXZUQG-NSHDSACASA-N	-2	3	312.753	0.815	50	0		DCAAHL
C[C@H](CC(=O)[O-])NC(=O)c1cccc([C@]2(C)NC(=O)[N-]C2=O)c1	ZINC000262834531	396186293	/nfs/dbraw/zinc/18/62/93/396186293.db2.gz	YGBLPAWRNXTCDX-GLEZIHRCSA-N	-2	3	319.317	0.334	50	0		DCAAHL
Cc1c([N-]S(=O)(=O)N2CCCCCC2)c(C(=O)[O-])nn1C	ZINC000585136414	396641527	/nfs/dbraw/zinc/64/15/27/396641527.db2.gz	FCNZVAJFAYGSEL-UHFFFAOYSA-N	-2	3	316.383	0.959	50	0		DCAAHL
Cc1cc(C(=O)N2C[C@@H](C)N[C@@H](C)C2)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000154120897	301119049	/nfs/dbraw/zinc/11/90/49/301119049.db2.gz	JXSMBUGCHPPXEF-DTORHVGOSA-N	-2	3	317.349	0.155	50	0		DCAAHL
COc1ccccc1Oc1c([O-])nc(-c2ncccn2)[n-]c1=O	ZINC000015022129	395689749	/nfs/dbraw/zinc/68/97/49/395689749.db2.gz	ZJMPECSQUMNGPA-UHFFFAOYSA-N	-2	3	312.285	0.336	50	0		DCAAHL
CCOc1ccc(-n2c(O)c3[n-][n-]c(C(=O)OC)c-3c2=O)cc1	ZINC000100052823	395762573	/nfs/dbraw/zinc/76/25/73/395762573.db2.gz	ABJLXTGNYKZUFN-QWRGUYRKSA-N	-2	3	317.301	0.076	50	0		DCAAHL
CCOc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)OC)c-2c1=O	ZINC000100062375	395762704	/nfs/dbraw/zinc/76/27/04/395762704.db2.gz	UMDBHGHZVHNQDX-MNOVXSKESA-N	-2	3	317.301	0.076	50	0		DCAAHL
CCOC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccccc3)c(=O)c1-2	ZINC000101007904	395763804	/nfs/dbraw/zinc/76/38/04/395763804.db2.gz	COJFVEBCHFRABB-GXSJLCMTSA-N	-2	3	316.273	0.461	50	0		DCAAHL
Cc1[n-][nH]c(=O)c1CCNC(=O)c1nc2ccccc2c(=O)[n-]1	ZINC000101143337	395764264	/nfs/dbraw/zinc/76/42/64/395764264.db2.gz	ONRQHMFOZWKRIS-VIFPVBQESA-N	-2	3	313.317	0.165	50	0		DCAAHL
Cc1nnc(=O)[n-]c1NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000252477263	396019934	/nfs/dbraw/zinc/01/99/34/396019934.db2.gz	KZECQRQJVLWGFB-UHFFFAOYSA-N	-3	3	306.238	0.239	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)cc(C)c3)c(=O)c1-2	ZINC000100916247	415592832	/nfs/dbraw/zinc/59/28/32/415592832.db2.gz	HPDVHPKKACYSDP-NEPJUHHUSA-N	-2	3	315.329	0.684	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2	ZINC000018058987	182091367	/nfs/dbraw/zinc/09/13/67/182091367.db2.gz	PPLVVAOSJGTMLN-NXEZZACHSA-N	-2	3	321.720	0.720	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cc(Cl)ccc3C)c(=O)c1-2	ZINC000018155031	182095091	/nfs/dbraw/zinc/09/50/91/182095091.db2.gz	ZOQPQDXPGPZXDV-NXEZZACHSA-N	-2	3	321.720	0.639	50	0		DCAAHL
O=C([O-])c1ccc2c(c1)C(=O)N([N-]C(=O)c1ccncc1)C2=O	ZINC000000192736	395679974	/nfs/dbraw/zinc/67/99/74/395679974.db2.gz	BDJYBDHDEQOJRG-UHFFFAOYSA-N	-2	3	311.253	0.721	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2	ZINC000100048848	395762164	/nfs/dbraw/zinc/76/21/64/395762164.db2.gz	PPLVVAOSJGTMLN-ZJUUUORDSA-N	-2	3	321.720	0.720	50	0		DCAAHL
O=C([O-])C1(C[N-]S(=O)(=O)c2cccs2)CCOCC1	ZINC000138142629	395951333	/nfs/dbraw/zinc/95/13/33/395951333.db2.gz	PJIFOPSHFDCIOC-UHFFFAOYSA-N	-2	3	305.377	0.908	50	0		DCAAHL
C[C@H](CC(=O)[O-])NC(=O)c1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1	ZINC000262834518	396186088	/nfs/dbraw/zinc/18/60/88/396186088.db2.gz	YGBLPAWRNXTCDX-ANRSDYALSA-N	-2	3	319.317	0.334	50	0		DCAAHL
CCOC(=O)c1[n-]cnc1SC[C@@H](NC(C)=O)C(=O)[O-]	ZINC000005799567	181285350	/nfs/dbraw/zinc/28/53/50/181285350.db2.gz	TWRSKEDRKXJNNV-SSDOTTSWSA-N	-2	3	301.324	0.268	50	0		DCAAHL
CCOC(=O)c1nc[n-]c1SC[C@@H](NC(C)=O)C(=O)[O-]	ZINC000005799567	181285352	/nfs/dbraw/zinc/28/53/52/181285352.db2.gz	TWRSKEDRKXJNNV-SSDOTTSWSA-N	-2	3	301.324	0.268	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)ccc3C)c(=O)c1-2	ZINC000096316599	395752288	/nfs/dbraw/zinc/75/22/88/395752288.db2.gz	MDDAPCSZKDCYDM-RYUDHWBXSA-N	-2	3	315.329	0.684	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2	ZINC000100048842	395762129	/nfs/dbraw/zinc/76/21/29/395762129.db2.gz	PPLVVAOSJGTMLN-VHSXEESVSA-N	-2	3	321.720	0.720	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc4ccccc43)c(=O)c1-2	ZINC000100872147	395763984	/nfs/dbraw/zinc/76/39/84/395763984.db2.gz	NCSPAOJVBXCTFA-QWHCGFSZSA-N	-2	3	323.308	0.830	50	0		DCAAHL
Cc1cccc([C@@H](NC(=O)c2cnc(C)[n-]c2=O)C(=O)[O-])c1	ZINC000219797973	395846383	/nfs/dbraw/zinc/84/63/83/395846383.db2.gz	SFNBQDUGJDCLFJ-GFCCVEGCSA-N	-2	3	301.302	0.942	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)cc(C)c3)c(=O)c1-2	ZINC000100916243	415593801	/nfs/dbraw/zinc/59/38/01/415593801.db2.gz	HPDVHPKKACYSDP-RYUDHWBXSA-N	-2	3	315.329	0.684	50	0		DCAAHL
Cc1c(CC(=O)NC[C@H](C)O)c(=O)oc2cc([O-])cc([O-])c12	ZINC000012892880	395688140	/nfs/dbraw/zinc/68/81/40/395688140.db2.gz	BTBXRLAVEUKQLD-ZETCQYMHSA-N	-2	3	307.302	0.552	50	0	biogenic	DCAAHL
O=C(NCCNC(=O)c1cncc([O-])c1)c1cncc([O-])c1	ZINC000001886304	395681325	/nfs/dbraw/zinc/68/13/25/395681325.db2.gz	DLBOHDIMXDVSDH-UHFFFAOYSA-N	-2	3	302.290	0.048	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3C)c(=O)c1-2	ZINC000100061357	395762521	/nfs/dbraw/zinc/76/25/21/395762521.db2.gz	SHYZHEQLCKMYAP-VHSXEESVSA-N	-2	3	321.720	0.639	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(CC)cc3)c(=O)c1-2	ZINC000100905251	395764014	/nfs/dbraw/zinc/76/40/14/395764014.db2.gz	TYIZLMGPWRYNPD-RYUDHWBXSA-N	-2	3	315.329	0.629	50	0		DCAAHL
O=C(NCCc1nc([O-])cc(=O)[n-]1)[C@H]1CCc2ccccc2O1	ZINC000219870811	395847052	/nfs/dbraw/zinc/84/70/52/395847052.db2.gz	KKNHLQYDFGBLNE-GFCCVEGCSA-N	-2	3	315.329	0.940	50	0		DCAAHL
C[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@H](C(=O)[O-])C2)c(C)o1	ZINC000261799137	396067583	/nfs/dbraw/zinc/06/75/83/396067583.db2.gz	KXLWDOCCADVFLC-QMMMGPOBSA-N	-2	3	316.335	0.043	50	0		DCAAHL
C[N-]S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2C(=O)[O-])c(C)o1	ZINC000269108710	415249613	/nfs/dbraw/zinc/24/96/13/415249613.db2.gz	GZYSJFJEDRGDFC-SECBINFHSA-N	-2	3	316.335	0.185	50	0		DCAAHL
CNC(=O)c1[n-]nnc1[N-]S(=O)(=O)c1ccc(C)c(C)c1	ZINC000874434546	665175151	/nfs/dbraw/zinc/17/51/51/665175151.db2.gz	UMZILJSTULXDIG-UHFFFAOYSA-N	-2	3	309.351	0.582	50	0		DCAAHL
C[C@@](O)(C[N-]S(=O)(=O)c1ccc(F)cc1Cl)C(=O)[O-]	ZINC000090276912	185289130	/nfs/dbraw/zinc/28/91/30/185289130.db2.gz	UKRAVVVAILFGIR-SNVBAGLBSA-N	-2	3	311.718	0.593	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(CC)cc3)c(=O)c1-2	ZINC000004872251	181167097	/nfs/dbraw/zinc/16/70/97/181167097.db2.gz	TYIZLMGPWRYNPD-VXGBXAGGSA-N	-2	3	315.329	0.629	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C)c3C)c(=O)c1-2	ZINC000100059263	395762497	/nfs/dbraw/zinc/76/24/97/395762497.db2.gz	OCYOUKBIWMOJHK-QWRGUYRKSA-N	-2	3	301.302	0.294	50	0		DCAAHL
CCOc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)OC)c-2c1=O	ZINC000100062380	395762731	/nfs/dbraw/zinc/76/27/31/395762731.db2.gz	UMDBHGHZVHNQDX-GHMZBOCLSA-N	-2	3	317.301	0.076	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(OC)cc3)c(=O)c1-2	ZINC000100510437	395763212	/nfs/dbraw/zinc/76/32/12/395763212.db2.gz	ZSWXBPWBKTXLBE-WDEREUQCSA-N	-2	3	317.301	0.076	50	0		DCAAHL
Cc1cc(C(=O)N2CCNC[C@@H]2C)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000262544381	301101244	/nfs/dbraw/zinc/10/12/44/301101244.db2.gz	JUDOVDAJYCETCM-QMMMGPOBSA-N	-2	3	303.322	0.178	50	0		DCAAHL
CNC(=O)c1[n-]nnc1[N-]S(=O)(=O)c1ccc(C)cc1C	ZINC000874434432	665175166	/nfs/dbraw/zinc/17/51/66/665175166.db2.gz	NWQUVMAHLUUYOS-UHFFFAOYSA-N	-2	3	309.351	0.582	50	0		DCAAHL
Cc1cc(S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-])c(F)cc1F	ZINC000864092284	667214171	/nfs/dbraw/zinc/21/41/71/667214171.db2.gz	OJFPLDYGFYAKAU-ZETCQYMHSA-N	-2	3	309.290	0.387	50	0		DCAAHL
CN(C)c1nc2c(c(=O)[n-]1)CCN(C(=O)c1ccccc1[O-])C2	ZINC000072172922	191069679	/nfs/dbraw/zinc/06/96/79/191069679.db2.gz	PTFZTTSRKNQLTN-UHFFFAOYSA-N	-2	3	314.345	0.740	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)cc(C)c3)c(=O)c1-2	ZINC000017886112	182086944	/nfs/dbraw/zinc/08/69/44/182086944.db2.gz	KNLOLCCCXCVSNW-WDEREUQCSA-N	-2	3	301.302	0.294	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(OC)cc3)c(=O)c1-2	ZINC000018100953	182093431	/nfs/dbraw/zinc/09/34/31/182093431.db2.gz	ZSWXBPWBKTXLBE-MNOVXSKESA-N	-2	3	317.301	0.076	50	0		DCAAHL
O=C([O-])[C@@H](CCP(=O)([O-])[O-])NC(=O)Cc1ccccc1	ZINC000002139987	395681265	/nfs/dbraw/zinc/68/12/65/395681265.db2.gz	LWEKZOMJMNLYAS-SNVBAGLBSA-N	-3	3	301.235	0.366	50	0	biogenic	DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(F)cc3)c(=O)c1-2	ZINC000100057535	395762728	/nfs/dbraw/zinc/76/27/28/395762728.db2.gz	PLHWYAWDTNCCGB-UWVGGRQHSA-N	-2	3	305.265	0.206	50	0		DCAAHL
O=C([O-])[C@@H]1Cc2[nH]cnc2CN1C(=O)Cc1ccc([O-])c(F)c1	ZINC000095498692	185374331	/nfs/dbraw/zinc/37/43/31/185374331.db2.gz	HEFMSGZIENBJFG-LBPRGKRZSA-N	-2	3	319.292	0.835	50	0		DCAAHL
O=C([O-])[C@@H]1Cc2nc[nH]c2CN1C(=O)Cc1ccc([O-])c(F)c1	ZINC000095498692	185374332	/nfs/dbraw/zinc/37/43/32/185374332.db2.gz	HEFMSGZIENBJFG-LBPRGKRZSA-N	-2	3	319.292	0.835	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C)c3C)c(=O)c1-2	ZINC000004831893	181158602	/nfs/dbraw/zinc/15/86/02/181158602.db2.gz	NSDBTGQATAHIJG-NEPJUHHUSA-N	-2	3	315.329	0.684	50	0		DCAAHL
O=C([O-])[C@@H](Cc1c[nH]cn1)[N-]S(=O)(=O)c1cccs1	ZINC000021540553	182279842	/nfs/dbraw/zinc/27/98/42/182279842.db2.gz	PPNNXOUWDNEFPS-MRVPVSSYSA-N	-2	3	301.349	0.445	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3C)c(=O)c1-2	ZINC000100056123	395762533	/nfs/dbraw/zinc/76/25/33/395762533.db2.gz	CKGDVBSADPGILL-WDEREUQCSA-N	-2	3	301.302	0.375	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3C)c(=O)c1-2	ZINC000100056113	395762612	/nfs/dbraw/zinc/76/26/12/395762612.db2.gz	CGPGAUDCVLLLEW-MNOVXSKESA-N	-2	3	301.302	0.294	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c1-2	ZINC000100057527	395762686	/nfs/dbraw/zinc/76/26/86/395762686.db2.gz	MHFNJSXACBOZDX-NEPJUHHUSA-N	-2	3	315.329	0.684	50	0		DCAAHL
COCCOCCS(=O)(=O)[N-]c1cc(O)cc(C(=O)[O-])c1	ZINC000952878837	768941843	/nfs/dbraw/zinc/94/18/43/768941843.db2.gz	JQVNAZOBXIXKTJ-UHFFFAOYSA-N	-2	3	319.335	0.495	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3c(C)cc(C)cc3C)c(=O)c1-2	ZINC000004481405	290928978	/nfs/dbraw/zinc/92/89/78/290928978.db2.gz	IBSFJPURTCQVNL-WDEREUQCSA-N	-2	3	315.329	0.602	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3C)c(=O)c1-2	ZINC000004481396	181112602	/nfs/dbraw/zinc/11/26/02/181112602.db2.gz	SHYZHEQLCKMYAP-NXEZZACHSA-N	-2	3	321.720	0.639	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(OC)c3)c(=O)c1-2	ZINC000100048855	395762503	/nfs/dbraw/zinc/76/25/03/395762503.db2.gz	ZXMSFIQJVKQWGR-WDEREUQCSA-N	-2	3	317.301	0.076	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c1-2	ZINC000100619450	395763220	/nfs/dbraw/zinc/76/32/20/395763220.db2.gz	VMYXSAJOWAPRHM-MNOVXSKESA-N	-2	3	301.302	0.294	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3CC)c(=O)c1-2	ZINC000100998016	395763799	/nfs/dbraw/zinc/76/37/99/395763799.db2.gz	LEYBITBXYNKQLF-NWDGAFQWSA-N	-2	3	315.329	0.629	50	0		DCAAHL
C[C@](O)(C[N-]S(=O)(=O)c1ccc(F)cc1Cl)C(=O)[O-]	ZINC000090276913	185289195	/nfs/dbraw/zinc/28/91/95/185289195.db2.gz	UKRAVVVAILFGIR-JTQLQIEISA-N	-2	3	311.718	0.593	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(OC)c3)c(=O)c1-2	ZINC000018068888	182092090	/nfs/dbraw/zinc/09/20/90/182092090.db2.gz	ZXMSFIQJVKQWGR-MNOVXSKESA-N	-2	3	317.301	0.076	50	0		DCAAHL
CCc1cc(=O)[n-]c(NCCNc2nc(CC)cc(=O)[n-]2)n1	ZINC000061997433	184200759	/nfs/dbraw/zinc/20/07/59/184200759.db2.gz	AEOUHQABJNWOOM-UHFFFAOYSA-N	-2	3	304.354	0.502	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3C)c(=O)c1-2	ZINC000100048823	395762281	/nfs/dbraw/zinc/76/22/81/395762281.db2.gz	UMEIVWNFSLFZMY-NEPJUHHUSA-N	-2	3	315.329	0.684	50	0		DCAAHL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1NC(=S)[N-]C1=O	ZINC000100149936	395762736	/nfs/dbraw/zinc/76/27/36/395762736.db2.gz	UFKNVXBWMBITCM-UEUZTHOGSA-N	-2	3	300.343	0.914	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)c(Cl)c3)c(=O)c1-2	ZINC000100775421	395763686	/nfs/dbraw/zinc/76/36/86/395763686.db2.gz	WNGPSKSMZMUCIF-UWVGGRQHSA-N	-2	3	321.720	0.639	50	0		DCAAHL
CCc1ccc(-n2c(O)c3[n-][n-]c(C(=O)OC)c-3c2=O)cc1	ZINC000100857534	395763869	/nfs/dbraw/zinc/76/38/69/395763869.db2.gz	NCEUTQXYMUSLCC-QWRGUYRKSA-N	-2	3	301.302	0.239	50	0		DCAAHL
Cc1cccc([C@H](NC(=O)c2cnc(C)[n-]c2=O)C(=O)[O-])c1	ZINC000219798026	395846399	/nfs/dbraw/zinc/84/63/99/395846399.db2.gz	SFNBQDUGJDCLFJ-LBPRGKRZSA-N	-2	3	301.302	0.942	50	0		DCAAHL
COC(=O)c1cc(S(=O)(=O)[N-]C(C)(C)CC(=O)[O-])oc1C	ZINC000579306111	397549465	/nfs/dbraw/zinc/54/94/65/397549465.db2.gz	TXKQKAWESWPBJU-UHFFFAOYSA-N	-2	3	319.335	0.906	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3C)c(=O)c1-2	ZINC000018115653	415154658	/nfs/dbraw/zinc/15/46/58/415154658.db2.gz	CGPGAUDCVLLLEW-WDEREUQCSA-N	-2	3	301.302	0.294	50	0		DCAAHL
CC(C)C[C@H](C[N-]S(=O)(=O)c1ccn(C)n1)CC(=O)[O-]	ZINC000650441589	418311105	/nfs/dbraw/zinc/31/11/05/418311105.db2.gz	ALFACXYPMYHRDS-JTQLQIEISA-N	-2	3	303.384	0.835	50	0		DCAAHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2ccc(F)c(F)c2)c[nH]1	ZINC000004479993	181113010	/nfs/dbraw/zinc/11/30/10/181113010.db2.gz	HZRDAUSJGWLTTB-UHFFFAOYSA-N	-2	3	303.246	0.142	50	0		DCAAHL
Cc1ncc(CC(=O)N2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)c(=O)[n-]1	ZINC000091650273	193084824	/nfs/dbraw/zinc/08/48/24/193084824.db2.gz	JDMRRASMLOONIO-NWDGAFQWSA-N	-2	3	305.334	0.190	50	0		DCAAHL
Cc1nc(CCNC(=O)c2cnc(C3CC3)[n-]c2=O)cc(=O)[n-]1	ZINC000091807816	193110897	/nfs/dbraw/zinc/11/08/97/193110897.db2.gz	QPMBLZIPSZPVRU-UHFFFAOYSA-N	-2	3	315.333	0.012	50	0		DCAAHL
O=C([O-])CCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]	ZINC000002904927	395682105	/nfs/dbraw/zinc/68/21/05/395682105.db2.gz	GOXRTIAORBGHBR-UHFFFAOYSA-N	-5	3	319.187	0.204	50	0		DCAAHL
COc1ccc(CN2CCN(C)[C@@H](C(=O)[O-])C2)cc1C(=O)[O-]	ZINC000067894153	396037701	/nfs/dbraw/zinc/03/77/01/396037701.db2.gz	LUZHAVGDVRUAAA-GFCCVEGCSA-N	-2	3	308.334	0.594	50	0		DCAAHL
Cc1nc(C)c(CC(=O)N2CCCC[C@@]2(C)C(=O)[O-])c(=O)[n-]1	ZINC000215033702	416326968	/nfs/dbraw/zinc/32/69/68/416326968.db2.gz	VZSRRFFBUDVDHB-HNNXBMFYSA-N	-2	3	307.350	0.785	50	0		DCAAHL
CC(=O)N1CCc2ccccc2[C@H]1c1c([O-])[nH]c(=O)[n-]c1=O	ZINC000000488973	278060911	/nfs/dbraw/zinc/06/09/11/278060911.db2.gz	RLKBEJZZQHRXGR-LBPRGKRZSA-N	-2	3	301.302	0.263	50	0	biogenic	DCAAHL
CCC[C@@]1(C(=O)[O-])CCCN(C(=O)c2cn(C)c(=O)[n-]c2=O)C1	ZINC000091645780	193084719	/nfs/dbraw/zinc/08/47/19/193084719.db2.gz	SATJQEIRILKVOU-OAHLLOKOSA-N	-2	3	323.349	0.181	50	0		DCAAHL
CCc1c([O-])nc(SCC(=O)Nc2ncccn2)[n-]c1=O	ZINC000000286744	395680136	/nfs/dbraw/zinc/68/01/36/395680136.db2.gz	WCCPBCGCCIHXKN-UHFFFAOYSA-N	-2	3	307.335	0.187	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c1-2	ZINC000100619455	395763172	/nfs/dbraw/zinc/76/31/72/395763172.db2.gz	VMYXSAJOWAPRHM-WDEREUQCSA-N	-2	3	301.302	0.294	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Cl)cc3)c(=O)c1-2	ZINC000100660503	395763720	/nfs/dbraw/zinc/76/37/20/395763720.db2.gz	XAEHOUHENKOUJJ-IUCAKERBSA-N	-2	3	307.693	0.330	50	0		DCAAHL
CC1(C)OC[C@@H]2C[C@@]21[N-]S(=O)(=O)c1csnc1C(=O)[O-]	ZINC000530153320	417545790	/nfs/dbraw/zinc/54/57/90/417545790.db2.gz	NZNYICISRGTEGJ-UPONEAKYSA-N	-2	3	318.376	0.687	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Cl)c(=O)c1-2	ZINC000004380657	181103904	/nfs/dbraw/zinc/10/39/04/181103904.db2.gz	QDCLWKHKBCWTDH-RKDXNWHRSA-N	-2	3	307.693	0.330	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c1-2	ZINC000004812578	181155534	/nfs/dbraw/zinc/15/55/34/181155534.db2.gz	VMYXSAJOWAPRHM-GHMZBOCLSA-N	-2	3	301.302	0.294	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc4ccccc43)c(=O)c1-2	ZINC000004893454	181169211	/nfs/dbraw/zinc/16/92/11/181169211.db2.gz	NCSPAOJVBXCTFA-OLZOCXBDSA-N	-2	3	323.308	0.830	50	0		DCAAHL
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3cccc(C)c3)c(=O)c1-2	ZINC000005069242	181200796	/nfs/dbraw/zinc/20/07/96/181200796.db2.gz	UZPWBSVAGQUZSZ-GXSJLCMTSA-N	-2	3	316.273	0.379	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C)c3)c(=O)c1-2	ZINC000100048930	395762438	/nfs/dbraw/zinc/76/24/38/395762438.db2.gz	PTCQESBPQMEHJX-MNOVXSKESA-N	-2	3	301.302	0.375	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C)c3)c(=O)c1-2	ZINC000100048923	395762680	/nfs/dbraw/zinc/76/26/80/395762680.db2.gz	PTCQESBPQMEHJX-WDEREUQCSA-N	-2	3	301.302	0.375	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)cc(C)c3)c(=O)c1-2	ZINC000100916240	415593600	/nfs/dbraw/zinc/59/36/00/415593600.db2.gz	HPDVHPKKACYSDP-NWDGAFQWSA-N	-2	3	315.329	0.684	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Cl)c(=O)c1-2	ZINC000004380658	181104345	/nfs/dbraw/zinc/10/43/45/181104345.db2.gz	QDCLWKHKBCWTDH-BDAKNGLRSA-N	-2	3	307.693	0.330	50	0		DCAAHL
Cc1ccc2c(C)nc(NC3=N[C@H](CC(=O)[O-])C(=O)[N-]3)nc2c1	ZINC000000261087	395680155	/nfs/dbraw/zinc/68/01/55/395680155.db2.gz	IXYGMUZUDQMGLB-LLVKDONJSA-N	-2	3	313.317	0.988	50	0	biogenic	DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cc(Cl)ccc3C)c(=O)c1-2	ZINC000100628295	395763647	/nfs/dbraw/zinc/76/36/47/395763647.db2.gz	ZOQPQDXPGPZXDV-UWVGGRQHSA-N	-2	3	321.720	0.639	50	0		DCAAHL
O=C([O-])CC[C@@]1(c2ccc3c(c2)CC(=O)N3)NC(=O)[N-]C1=O	ZINC000071657830	396114551	/nfs/dbraw/zinc/11/45/51/396114551.db2.gz	PCFRDNPDGMMGQK-AWEZNQCLSA-N	-2	3	303.274	0.081	50	0		DCAAHL
COC(=O)c1cc(S(=O)(=O)[N-][C@H](C)CC(=O)[O-])oc1C	ZINC000270416602	415259420	/nfs/dbraw/zinc/25/94/20/415259420.db2.gz	DLKMMZJSMYBXDQ-ZCFIWIBFSA-N	-2	3	305.308	0.516	50	0		DCAAHL
COc1ccc(C)cc1[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000004270300	181090217	/nfs/dbraw/zinc/09/02/17/181090217.db2.gz	WKPLRQWEUTYARX-UHFFFAOYSA-N	-2	3	311.319	0.593	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)ccc3C)c(=O)c1-2	ZINC000018006579	182089874	/nfs/dbraw/zinc/08/98/74/182089874.db2.gz	GUTVTRKIDBAZQV-GHMZBOCLSA-N	-2	3	301.302	0.294	50	0		DCAAHL
Cc1ccc2nc(NC3=N[C@H](CC(=O)[O-])C(=O)[N-]3)nc(C)c2c1	ZINC000000198997	395680119	/nfs/dbraw/zinc/68/01/19/395680119.db2.gz	OHBOLJGIJSNQJX-LLVKDONJSA-N	-2	3	313.317	0.988	50	0	biogenic	DCAAHL
O=C([O-])[C@H]1Cc2[nH]cnc2CN1C(=O)Cc1ccc([O-])c(F)c1	ZINC000095498691	185374487	/nfs/dbraw/zinc/37/44/87/185374487.db2.gz	HEFMSGZIENBJFG-GFCCVEGCSA-N	-2	3	319.292	0.835	50	0		DCAAHL
O=C([O-])[C@H]1Cc2nc[nH]c2CN1C(=O)Cc1ccc([O-])c(F)c1	ZINC000095498691	185374488	/nfs/dbraw/zinc/37/44/88/185374488.db2.gz	HEFMSGZIENBJFG-GFCCVEGCSA-N	-2	3	319.292	0.835	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2	ZINC000018202673	182098064	/nfs/dbraw/zinc/09/80/64/182098064.db2.gz	QQXQXQPYWRSPSW-MNOVXSKESA-N	-2	3	301.302	0.375	50	0		DCAAHL
CCc1c([O-])nc(SCC(=O)Nc2ccccn2)[n-]c1=O	ZINC000000381024	395680320	/nfs/dbraw/zinc/68/03/20/395680320.db2.gz	JABSDIWALDHEIJ-UHFFFAOYSA-N	-2	3	306.347	0.792	50	0		DCAAHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-][C@H]2CCCc3ccccc32)c[nH]1	ZINC000033327135	395716904	/nfs/dbraw/zinc/71/69/04/395716904.db2.gz	PLPQKEAQPMQDSE-NSHDSACASA-N	-2	3	321.358	0.831	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Cl)cc3)c(=O)c1-2	ZINC000100510419	395763244	/nfs/dbraw/zinc/76/32/44/395763244.db2.gz	DUSKOZOKHATRJQ-UWVGGRQHSA-N	-2	3	321.720	0.720	50	0		DCAAHL
CCOC(=O)c1c[n-]nc1NC(=O)c1c(C(=O)[O-])cnn1C	ZINC000020616490	285971366	/nfs/dbraw/zinc/97/13/66/285971366.db2.gz	COZSAELZOSDMFE-UHFFFAOYSA-N	-2	3	307.266	0.270	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000004380642	181104094	/nfs/dbraw/zinc/10/40/94/181104094.db2.gz	LPBXLYYIGKHSND-QWRGUYRKSA-N	-2	3	317.301	0.076	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Cl)cc3)c(=O)c1-2	ZINC000018007528	182089588	/nfs/dbraw/zinc/08/95/88/182089588.db2.gz	DUSKOZOKHATRJQ-NXEZZACHSA-N	-2	3	321.720	0.720	50	0		DCAAHL
C[C@](CCP(=O)([O-])[O-])(NC(=O)Cc1ccccc1)C(=O)[O-]	ZINC000002139773	395681231	/nfs/dbraw/zinc/68/12/31/395681231.db2.gz	YHHVYLNLHAWMIC-CYBMUJFWSA-N	-3	3	315.262	0.756	50	0	biogenic	DCAAHL
CCC[C@@]1(C(=O)[O-])CCCN(Cc2cc(=O)n3nc[n-]c3n2)C1	ZINC000101772720	395767122	/nfs/dbraw/zinc/76/71/22/395767122.db2.gz	SXEYJAKYTMOGKL-OAHLLOKOSA-N	-2	3	319.365	0.885	50	0		DCAAHL
COC(=O)c1cc(S(=O)(=O)[N-]C[C@H](C)C(=O)[O-])oc1C	ZINC000274945552	415368100	/nfs/dbraw/zinc/36/81/00/415368100.db2.gz	RSTJYFYNVTYXJJ-LURJTMIESA-N	-2	3	305.308	0.374	50	0		DCAAHL
CCc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)OC)c-2c1=O	ZINC000095481302	185373909	/nfs/dbraw/zinc/37/39/09/185373909.db2.gz	BYXNYHPMEAWBOU-MNOVXSKESA-N	-2	3	301.302	0.239	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C)c3C)c(=O)c1-2	ZINC000100059267	395762658	/nfs/dbraw/zinc/76/26/58/395762658.db2.gz	OCYOUKBIWMOJHK-GHMZBOCLSA-N	-2	3	301.302	0.294	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c1-2	ZINC000100619452	395763256	/nfs/dbraw/zinc/76/32/56/395763256.db2.gz	VMYXSAJOWAPRHM-QWRGUYRKSA-N	-2	3	301.302	0.294	50	0		DCAAHL
CCOC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccccc3)c(=O)c1-2	ZINC000101007898	395763937	/nfs/dbraw/zinc/76/39/37/395763937.db2.gz	COJFVEBCHFRABB-MWLCHTKSSA-N	-2	3	316.273	0.461	50	0		DCAAHL
CCc1nc(C)c(CC(=O)NCc2cc(=O)[n-]c(C)n2)c(=O)[n-]1	ZINC000220373257	395848842	/nfs/dbraw/zinc/84/88/42/395848842.db2.gz	ZHFXSFWKMBEUPW-UHFFFAOYSA-N	-2	3	317.349	0.304	50	0		DCAAHL
COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c([O-])[nH]c(=O)[n-]c1=O	ZINC000003863586	181050085	/nfs/dbraw/zinc/05/00/85/181050085.db2.gz	BIKJSVALRAWGNY-VIFPVBQESA-N	-2	3	320.257	0.046	50	0	biogenic	DCAAHL
CCOC(=O)c1c[n-]nc1NC(=O)c1nn(C)cc1C(=O)[O-]	ZINC000020615818	182239097	/nfs/dbraw/zinc/23/90/97/182239097.db2.gz	JIBGGHCOXLBNDD-UHFFFAOYSA-N	-2	3	307.266	0.270	50	0		DCAAHL
Cc1ccc2nc(NC3=N[C@@H](CC(=O)[O-])C(=O)[N-]3)nc(C)c2c1	ZINC000000198993	395680098	/nfs/dbraw/zinc/68/00/98/395680098.db2.gz	OHBOLJGIJSNQJX-NSHDSACASA-N	-2	3	313.317	0.988	50	0	biogenic	DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2	ZINC000100048844	395762061	/nfs/dbraw/zinc/76/20/61/395762061.db2.gz	PPLVVAOSJGTMLN-UWVGGRQHSA-N	-2	3	321.720	0.720	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(F)cc3)c(=O)c1-2	ZINC000100057534	395762555	/nfs/dbraw/zinc/76/25/55/395762555.db2.gz	PLHWYAWDTNCCGB-VHSXEESVSA-N	-2	3	305.265	0.206	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(F)cc3)c(=O)c1-2	ZINC000004031423	181065005	/nfs/dbraw/zinc/06/50/05/181065005.db2.gz	PLHWYAWDTNCCGB-ZJUUUORDSA-N	-2	3	305.265	0.206	50	0		DCAAHL
CCOc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)OC)c-2c1=O	ZINC000004380771	181104019	/nfs/dbraw/zinc/10/40/19/181104019.db2.gz	UMDBHGHZVHNQDX-WDEREUQCSA-N	-2	3	317.301	0.076	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc4ccccc43)c(=O)c1-2	ZINC000004893453	181169038	/nfs/dbraw/zinc/16/90/38/181169038.db2.gz	NCSPAOJVBXCTFA-STQMWFEESA-N	-2	3	323.308	0.830	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)c(Cl)c3)c(=O)c1-2	ZINC000018159128	182095227	/nfs/dbraw/zinc/09/52/27/182095227.db2.gz	WNGPSKSMZMUCIF-NXEZZACHSA-N	-2	3	321.720	0.639	50	0		DCAAHL
O=C([O-])CCc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000020436370	182217483	/nfs/dbraw/zinc/21/74/83/182217483.db2.gz	XJBMZNPNBBKHSD-UHFFFAOYSA-N	-2	3	315.347	0.430	50	0		DCAAHL
CCOC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccccc3)c(=O)c1-2	ZINC000101007901	395763830	/nfs/dbraw/zinc/76/38/30/395763830.db2.gz	COJFVEBCHFRABB-KOLCDFICSA-N	-2	3	316.273	0.461	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(CC)cc3)c(=O)c1-2	ZINC000100905259	395763898	/nfs/dbraw/zinc/76/38/98/395763898.db2.gz	TYIZLMGPWRYNPD-NWDGAFQWSA-N	-2	3	315.329	0.629	50	0		DCAAHL
Cc1cc(C(=O)N2C[C@@H](C)N[C@H](C)C2)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000154121008	237022091	/nfs/dbraw/zinc/02/20/91/237022091.db2.gz	JXSMBUGCHPPXEF-RKDXNWHRSA-N	-2	3	317.349	0.155	50	0		DCAAHL
O=C(c1ccc2c(c1)C(=O)[N-]C2=O)c1ccc2c(c1)C(=O)[N-]C2=O	ZINC000000056857	395679665	/nfs/dbraw/zinc/67/96/65/395679665.db2.gz	PGLDTKTVHQZGNS-UHFFFAOYSA-N	-2	3	320.260	0.685	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3F)c(=O)c1-2	ZINC000100061349	193793942	/nfs/dbraw/zinc/79/39/42/193793942.db2.gz	IUVQLEITIGXDTB-ZJUUUORDSA-N	-2	3	305.265	0.206	50	0		DCAAHL
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2	ZINC000101020902	395763949	/nfs/dbraw/zinc/76/39/49/395763949.db2.gz	PZCCVITWUIVBNF-ONGXEEELSA-N	-2	3	316.273	0.379	50	0		DCAAHL
CCc1ccc(-n2c(O)c3[n-][n-]c(C(=O)OC)c-3c2=O)cc1	ZINC000004889084	181168771	/nfs/dbraw/zinc/16/87/71/181168771.db2.gz	NCEUTQXYMUSLCC-GHMZBOCLSA-N	-2	3	301.302	0.239	50	0		DCAAHL
Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	ZINC000001648147	395681020	/nfs/dbraw/zinc/68/10/20/395681020.db2.gz	APRRQJCCBSJQOQ-UHFFFAOYSA-N	-3	3	319.316	0.621	50	0	in-vitro	DCAAHL
Nc1cc2c([O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-]	ZINC000001683643	395681192	/nfs/dbraw/zinc/68/11/92/395681192.db2.gz	VNWVMZDJPMCAKD-UHFFFAOYSA-N	-3	3	319.316	0.621	50	0		DCAAHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CCc1cccs1	ZINC000037731670	395728171	/nfs/dbraw/zinc/72/81/71/395728171.db2.gz	GLPDHOHCJBRUGS-UHFFFAOYSA-N	-2	3	301.349	0.690	50	0		DCAAHL
O=c1[n-]c(NCc2nnn[n-]2)nc2c1Cc1ccccc1OC2	ZINC000095520434	395740943	/nfs/dbraw/zinc/74/09/43/395740943.db2.gz	OIJZIRVKBOLVMZ-UHFFFAOYSA-N	-2	3	311.305	0.378	50	0		DCAAHL
O=c1[n-]c(NCc2nn[n-]n2)nc2c1Cc1ccccc1OC2	ZINC000095520434	395740944	/nfs/dbraw/zinc/74/09/44/395740944.db2.gz	OIJZIRVKBOLVMZ-UHFFFAOYSA-N	-2	3	311.305	0.378	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Cl)cc3)c(=O)c1-2	ZINC000100660501	395763590	/nfs/dbraw/zinc/76/35/90/395763590.db2.gz	XAEHOUHENKOUJJ-DTWKUNHWSA-N	-2	3	307.693	0.330	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3C)c(=O)c1-2	ZINC000004474215	181111409	/nfs/dbraw/zinc/11/14/09/181111409.db2.gz	CKGDVBSADPGILL-QWRGUYRKSA-N	-2	3	301.302	0.375	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3C)c(=O)c1-2	ZINC000018038164	182090446	/nfs/dbraw/zinc/09/04/46/182090446.db2.gz	UMEIVWNFSLFZMY-VXGBXAGGSA-N	-2	3	315.329	0.684	50	0		DCAAHL
C[C@@](CCP(=O)([O-])[O-])(NC(=O)Cc1ccccc1)C(=O)[O-]	ZINC000002139774	395681346	/nfs/dbraw/zinc/68/13/46/395681346.db2.gz	YHHVYLNLHAWMIC-ZDUSSCGKSA-N	-3	3	315.262	0.756	50	0	biogenic	DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Cl)cc3)c(=O)c1-2	ZINC000100510416	395763229	/nfs/dbraw/zinc/76/32/29/395763229.db2.gz	DUSKOZOKHATRJQ-VHSXEESVSA-N	-2	3	321.720	0.720	50	0		DCAAHL
Cc1nc(C)c(CC(=O)N2CCCC[C@]2(C)C(=O)[O-])c(=O)[n-]1	ZINC000215033750	416327069	/nfs/dbraw/zinc/32/70/69/416327069.db2.gz	VZSRRFFBUDVDHB-OAHLLOKOSA-N	-2	3	307.350	0.785	50	0		DCAAHL
COCCN(C)S(=O)(=O)[N-]c1c([O-])cccc1C(=O)OC	ZINC000585119140	766286771	/nfs/dbraw/zinc/28/67/71/766286771.db2.gz	SYXMCYSBOXWZTD-UHFFFAOYSA-N	-2	3	318.351	0.414	50	0		DCAAHL
CCOc1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000004270284	181089990	/nfs/dbraw/zinc/08/99/90/181089990.db2.gz	IUJMGWZIAYEKAU-UHFFFAOYSA-N	-2	3	311.319	0.675	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Cl)cc3)c(=O)c1-2	ZINC000004812128	181155557	/nfs/dbraw/zinc/15/55/57/181155557.db2.gz	XAEHOUHENKOUJJ-BDAKNGLRSA-N	-2	3	307.693	0.330	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3c(C)cc(C)cc3C)c(=O)c1-2	ZINC000100061361	415588797	/nfs/dbraw/zinc/58/87/97/415588797.db2.gz	IBSFJPURTCQVNL-MNOVXSKESA-N	-2	3	315.329	0.602	50	0		DCAAHL
CSCC[C@@H]([N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-]	ZINC000021817142	182292883	/nfs/dbraw/zinc/29/28/83/182292883.db2.gz	HLZPCBHBYMREEN-MRVPVSSYSA-N	-2	3	308.381	0.776	50	0		DCAAHL
Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])cc([O-])c12	ZINC000001566609	395681071	/nfs/dbraw/zinc/68/10/71/395681071.db2.gz	ZUQOBHTUMCEQBG-UHFFFAOYSA-N	-3	3	319.316	0.621	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2	ZINC000100510413	395763182	/nfs/dbraw/zinc/76/31/82/395763182.db2.gz	QQXQXQPYWRSPSW-GHMZBOCLSA-N	-2	3	301.302	0.375	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(OC)cc3)c(=O)c1-2	ZINC000100510443	395763242	/nfs/dbraw/zinc/76/32/42/395763242.db2.gz	ZSWXBPWBKTXLBE-GHMZBOCLSA-N	-2	3	317.301	0.076	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2	ZINC000018255879	182100739	/nfs/dbraw/zinc/10/07/39/182100739.db2.gz	QQXQXQPYWRSPSW-WDEREUQCSA-N	-2	3	301.302	0.375	50	0		DCAAHL
CCOC(=O)c1cnc(-n2[n-]c3c(c2=O)CCCC3)[n-]c1=O	ZINC000001857456	395681249	/nfs/dbraw/zinc/68/12/49/395681249.db2.gz	JMQKUBQDZZKADW-UHFFFAOYSA-N	-2	3	304.306	0.304	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C)c3)c(=O)c1-2	ZINC000100048926	395762645	/nfs/dbraw/zinc/76/26/45/395762645.db2.gz	PTCQESBPQMEHJX-QWRGUYRKSA-N	-2	3	301.302	0.375	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Cl)c(=O)c1-2	ZINC000100544193	395763217	/nfs/dbraw/zinc/76/32/17/395763217.db2.gz	QDCLWKHKBCWTDH-DTWKUNHWSA-N	-2	3	307.693	0.330	50	0		DCAAHL
CCOc1cccc([N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)c1	ZINC000096870208	185390074	/nfs/dbraw/zinc/39/00/74/185390074.db2.gz	BSYRCVWKNWJWKP-UHFFFAOYSA-N	-2	3	311.319	0.263	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C)c3C)c(=O)c1-2	ZINC000018097850	182092863	/nfs/dbraw/zinc/09/28/63/182092863.db2.gz	OCYOUKBIWMOJHK-WDEREUQCSA-N	-2	3	301.302	0.294	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)cc(C)c3)c(=O)c1-2	ZINC000100639777	395763583	/nfs/dbraw/zinc/76/35/83/395763583.db2.gz	KNLOLCCCXCVSNW-MNOVXSKESA-N	-2	3	301.302	0.294	50	0		DCAAHL
Cc1cc(=O)[n-]c(CNC(=O)c2ccccc2NCC(=O)[O-])n1	ZINC000055393182	395918840	/nfs/dbraw/zinc/91/88/40/395918840.db2.gz	FVZTZUHLTRGUBP-UHFFFAOYSA-N	-2	3	316.317	0.505	50	0		DCAAHL
C[C@@H](CC(=O)[O-])NC(=O)c1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1	ZINC000262834535	524393713	/nfs/dbraw/zinc/39/37/13/524393713.db2.gz	YGBLPAWRNXTCDX-VXJOIVPMSA-N	-2	3	319.317	0.334	50	0		DCAAHL
O=C([O-])CC[C@]1(c2ccc3c(c2)CC(=O)N3)NC(=O)[N-]C1=O	ZINC000071657829	190997627	/nfs/dbraw/zinc/99/76/27/190997627.db2.gz	PCFRDNPDGMMGQK-CQSZACIVSA-N	-2	3	303.274	0.081	50	0		DCAAHL
CCOC(=O)c1ccc(NC(=O)c2c([O-])[nH]c(=O)[n-]c2=O)cc1	ZINC000006499020	181346552	/nfs/dbraw/zinc/34/65/52/181346552.db2.gz	XWZUFKMEGYKBSH-UHFFFAOYSA-N	-2	3	319.273	0.198	50	0		DCAAHL
COc1ccc(CN2CCN(C)[C@H](C(=O)[O-])C2)cc1C(=O)[O-]	ZINC000106705820	194245117	/nfs/dbraw/zinc/24/51/17/194245117.db2.gz	LUZHAVGDVRUAAA-LBPRGKRZSA-N	-2	3	308.334	0.594	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2	ZINC000100050406	395762740	/nfs/dbraw/zinc/76/27/40/395762740.db2.gz	MPOQDJNXYFLADA-IUCAKERBSA-N	-2	3	307.693	0.330	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C)c3C)c(=O)c1-2	ZINC000100544185	395763227	/nfs/dbraw/zinc/76/32/27/395763227.db2.gz	NSDBTGQATAHIJG-VXGBXAGGSA-N	-2	3	315.329	0.684	50	0		DCAAHL
Cc1[n-][nH]c(=O)c1CCNC(=O)c1nc2ccccc2c(=O)[n-]1	ZINC000101143336	395764295	/nfs/dbraw/zinc/76/42/95/395764295.db2.gz	ONRQHMFOZWKRIS-SECBINFHSA-N	-2	3	313.317	0.165	50	0		DCAAHL
C[C@@H](CC(=O)[O-])NC(=O)c1cccc([C@]2(C)NC(=O)[N-]C2=O)c1	ZINC000262834524	396186462	/nfs/dbraw/zinc/18/64/62/396186462.db2.gz	YGBLPAWRNXTCDX-AYVTZFPOSA-N	-2	3	319.317	0.334	50	0		DCAAHL
O=C([O-])c1n[nH]cc1CN1C[C@@H](C(=O)[O-])[C@H](c2ccccn2)C1	ZINC000091737096	193099186	/nfs/dbraw/zinc/09/91/86/193099186.db2.gz	QGSRYXIDJSQDHT-GHMZBOCLSA-N	-2	3	316.317	0.803	50	0		DCAAHL
CCc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)OC)c-2c1=O	ZINC000018058162	182091358	/nfs/dbraw/zinc/09/13/58/182091358.db2.gz	BYXNYHPMEAWBOU-WDEREUQCSA-N	-2	3	301.302	0.239	50	0		DCAAHL
C[C@@](O)(C[N-]S(=O)(=O)c1cc(F)ccc1Cl)C(=O)[O-]	ZINC000097895602	658078954	/nfs/dbraw/zinc/07/89/54/658078954.db2.gz	GYPJHZJTQTXZAI-SNVBAGLBSA-N	-2	3	311.718	0.593	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)ccc3C)c(=O)c1-2	ZINC000004311104	181095899	/nfs/dbraw/zinc/09/58/99/181095899.db2.gz	MDDAPCSZKDCYDM-VXGBXAGGSA-N	-2	3	315.329	0.684	50	0		DCAAHL
CCC[C@]1(C(=O)[O-])CCCN(C(=O)c2cn(C)c(=O)[n-]c2=O)C1	ZINC000091645779	193084704	/nfs/dbraw/zinc/08/47/04/193084704.db2.gz	SATJQEIRILKVOU-HNNXBMFYSA-N	-2	3	323.349	0.181	50	0		DCAAHL
Cc1nc(C)c(CC(=O)N2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)c(=O)[n-]1	ZINC000091745410	193100027	/nfs/dbraw/zinc/10/00/27/193100027.db2.gz	XFEUJPRYJXTPPB-QWHCGFSZSA-N	-2	3	319.361	0.498	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3C)c(=O)c1-2	ZINC000100056125	193793390	/nfs/dbraw/zinc/79/33/90/193793390.db2.gz	CKGDVBSADPGILL-MNOVXSKESA-N	-2	3	301.302	0.375	50	0		DCAAHL
C[C@H](Sc1nc2ccccc2c(=O)[n-]1)C(=O)NCC(=O)[O-]	ZINC000011867343	395686927	/nfs/dbraw/zinc/68/69/27/395686927.db2.gz	VGVQPTARJMMAPZ-ZETCQYMHSA-N	-2	3	307.331	0.605	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3C)c(=O)c1-2	ZINC000100056117	395762479	/nfs/dbraw/zinc/76/24/79/395762479.db2.gz	CGPGAUDCVLLLEW-QWRGUYRKSA-N	-2	3	301.302	0.294	50	0		DCAAHL
Cc1nn(CC(=O)[O-])c(C)c1[N-]S(=O)(=O)N1CCCC1	ZINC000055413973	395918849	/nfs/dbraw/zinc/91/88/49/395918849.db2.gz	VONKWKBXGRPZQN-UHFFFAOYSA-N	-2	3	302.356	0.337	50	0		DCAAHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2cccc(Cl)c2)c[nH]1	ZINC000004480008	181112840	/nfs/dbraw/zinc/11/28/40/181112840.db2.gz	XBWGRPYEUUDFDU-UHFFFAOYSA-N	-2	3	301.711	0.517	50	0		DCAAHL
O=C([O-])[C@@H]1CC[C@H](C(=O)NCc2n[n-]c(C(F)(F)F)n2)C1	ZINC000426590050	257245749	/nfs/dbraw/zinc/24/57/49/257245749.db2.gz	WLIDBYHTUJRCQS-NTSWFWBYSA-N	-2	3	306.244	0.941	50	0		DCAAHL
O=C([O-])[C@@H]1CC[C@H](C(=O)NCc2nc(C(F)(F)F)n[n-]2)C1	ZINC000426590050	257245750	/nfs/dbraw/zinc/24/57/50/257245750.db2.gz	WLIDBYHTUJRCQS-NTSWFWBYSA-N	-2	3	306.244	0.941	50	0		DCAAHL
Nc1nnc2[n-]c(=O)c([C@@H](C(=O)[O-])c3ccc(Cl)cc3)nn12	ZINC000019799224	395691102	/nfs/dbraw/zinc/69/11/02/395691102.db2.gz	SINZNOGERRJIFD-ZETCQYMHSA-N	-2	3	320.696	0.677	50	0		DCAAHL
Cc1ncc2c(c1O)[C@@H](c1c(=O)[n-]c(=S)n(C)c1[O-])OC2	ZINC000000487690	395680438	/nfs/dbraw/zinc/68/04/38/395680438.db2.gz	LOJBTEPBIJNKJX-JTQLQIEISA-N	-3	3	307.331	0.803	50	0	biogenic	DCAAHL
Cc1ncc2c(c1[O-])[C@@H](c1c(=O)[n-]c(=S)n(C)c1[O-])OC2	ZINC000000487690	395680439	/nfs/dbraw/zinc/68/04/39/395680439.db2.gz	LOJBTEPBIJNKJX-JTQLQIEISA-N	-3	3	307.331	0.803	50	0	biogenic	DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c1-2	ZINC000100057522	395762640	/nfs/dbraw/zinc/76/26/40/395762640.db2.gz	MHFNJSXACBOZDX-NWDGAFQWSA-N	-2	3	315.329	0.684	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2	ZINC000100050405	395762664	/nfs/dbraw/zinc/76/26/64/395762664.db2.gz	MPOQDJNXYFLADA-DTWKUNHWSA-N	-2	3	307.693	0.330	50	0		DCAAHL
COc1ccc(C(=O)[O-])cc1CN1CC[C@H](C(=O)[O-])[C@H](O)C1	ZINC001704280221	1179958771	/nfs/dbraw/zinc/95/87/71/1179958771.db2.gz	WAUXGXJZKFOHED-NWDGAFQWSA-N	-2	3	309.318	0.661	50	0		DCAAHL
CCc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)OC)c-2c1=O	ZINC000095481303	185373996	/nfs/dbraw/zinc/37/39/96/185373996.db2.gz	BYXNYHPMEAWBOU-QWRGUYRKSA-N	-2	3	301.302	0.239	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C)c3C)c(=O)c1-2	ZINC000100059260	395762723	/nfs/dbraw/zinc/76/27/23/395762723.db2.gz	OCYOUKBIWMOJHK-MNOVXSKESA-N	-2	3	301.302	0.294	50	0		DCAAHL
CCOC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccccc3)c(=O)c1-2	ZINC000005055126	181197802	/nfs/dbraw/zinc/19/78/02/181197802.db2.gz	COJFVEBCHFRABB-ONGXEEELSA-N	-2	3	316.273	0.461	50	0		DCAAHL
COc1ccc(CCn2c([O-])cc(=O)[n-]c2=S)cc1OC	ZINC000006679032	181369281	/nfs/dbraw/zinc/36/92/81/181369281.db2.gz	MSPRDGVAHUZLIS-UHFFFAOYSA-N	-2	3	308.359	0.880	50	0		DCAAHL
C[C@@H](CNC(=O)c1cncc([O-])c1)NC(=O)c1cncc([O-])c1	ZINC000002099978	395681251	/nfs/dbraw/zinc/68/12/51/395681251.db2.gz	LMMZHPWDSHTAMF-VIFPVBQESA-N	-2	3	316.317	0.436	50	0	biogenic	DCAAHL
C[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@@H](C(=O)[O-])C2)c(C)o1	ZINC000261799132	396067073	/nfs/dbraw/zinc/06/70/73/396067073.db2.gz	KXLWDOCCADVFLC-MRVPVSSYSA-N	-2	3	316.335	0.043	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c1-2	ZINC000018067708	182092302	/nfs/dbraw/zinc/09/23/02/182092302.db2.gz	MHFNJSXACBOZDX-VXGBXAGGSA-N	-2	3	315.329	0.684	50	0		DCAAHL
CSCC[C@H]([N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-]	ZINC000021817144	182292952	/nfs/dbraw/zinc/29/29/52/182292952.db2.gz	HLZPCBHBYMREEN-QMMMGPOBSA-N	-2	3	308.381	0.776	50	0		DCAAHL
Nc1nnc2[n-]c(=O)c([C@H](C(=O)[O-])c3ccc(Cl)cc3)nn12	ZINC000019799225	395691147	/nfs/dbraw/zinc/69/11/47/395691147.db2.gz	SINZNOGERRJIFD-SSDOTTSWSA-N	-2	3	320.696	0.677	50	0		DCAAHL
COc1ccc2c(c1OC)C(=O)O[C@H]2c1c([O-])[nH]c(=O)[n-]c1=O	ZINC000003863585	295277591	/nfs/dbraw/zinc/27/75/91/295277591.db2.gz	BIKJSVALRAWGNY-SECBINFHSA-N	-2	3	320.257	0.046	50	0	biogenic	DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cc(Cl)ccc3C)c(=O)c1-2	ZINC000004553195	181123875	/nfs/dbraw/zinc/12/38/75/181123875.db2.gz	ZOQPQDXPGPZXDV-VHSXEESVSA-N	-2	3	321.720	0.639	50	0		DCAAHL
O=c1[nH][n-]c(-c2ccccc2)c1[C@]1(O)C(=O)[N-]C(=O)NC1=O	ZINC000009694455	395685502	/nfs/dbraw/zinc/68/55/02/395685502.db2.gz	WFLZCKIXAJJVTB-UHFFFAOYSA-N	-2	3	302.246	0.176	50	0		DCAAHL
O=c1[nH][n-]c(-c2ccccc2)c1[C@@]1(O)C(=O)[N-]C(=O)NC1=O	ZINC000009694455	395685503	/nfs/dbraw/zinc/68/55/03/395685503.db2.gz	WFLZCKIXAJJVTB-UHFFFAOYSA-N	-2	3	302.246	0.176	50	0		DCAAHL
COc1ccccc1[N-]S(=O)(=O)c1c(C)[nH]c(=O)[n-]c1=O	ZINC000000085916	395679769	/nfs/dbraw/zinc/67/97/69/395679769.db2.gz	YABYFIKZEZFGSH-UHFFFAOYSA-N	-2	3	311.319	0.181	50	0		DCAAHL
CSc1cccc([N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)c1	ZINC000033327120	395717001	/nfs/dbraw/zinc/71/70/01/395717001.db2.gz	RNJOZVOGLJSNGS-UHFFFAOYSA-N	-2	3	313.360	0.998	50	0		DCAAHL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1NC(=S)[N-]C1=O	ZINC000100149939	395762843	/nfs/dbraw/zinc/76/28/43/395762843.db2.gz	UFKNVXBWMBITCM-VUBLIPMDSA-N	-2	3	300.343	0.914	50	0		DCAAHL
COC(=O)c1[n-]n(N=O)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2	ZINC000101020912	395763952	/nfs/dbraw/zinc/76/39/52/395763952.db2.gz	PZCCVITWUIVBNF-MWLCHTKSSA-N	-2	3	316.273	0.379	50	0		DCAAHL
CCCc1ccc(S(=O)(=O)[N-]c2nn[n-]c2C(=O)NC)cc1	ZINC000874434383	665175261	/nfs/dbraw/zinc/17/52/61/665175261.db2.gz	MULJTGBFQJQFEK-UHFFFAOYSA-N	-2	3	323.378	0.918	50	0		DCAAHL
Cc1cc(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])c(F)cc1F	ZINC000864092283	667214487	/nfs/dbraw/zinc/21/44/87/667214487.db2.gz	OJFPLDYGFYAKAU-SSDOTTSWSA-N	-2	3	309.290	0.387	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000004380644	181104492	/nfs/dbraw/zinc/10/44/92/181104492.db2.gz	LPBXLYYIGKHSND-MNOVXSKESA-N	-2	3	317.301	0.076	50	0		DCAAHL
Cc1c(CC(=O)NCC(=O)[O-])c(=O)oc2cc([O-])cc([O-])c12	ZINC000020610273	182238352	/nfs/dbraw/zinc/23/83/52/182238352.db2.gz	DFOXPFQTVADXSY-UHFFFAOYSA-N	-3	3	307.258	0.256	50	0	biogenic	DCAAHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-][C@@H]2CCCc3ccccc32)c[nH]1	ZINC000033327134	395717030	/nfs/dbraw/zinc/71/70/30/395717030.db2.gz	PLPQKEAQPMQDSE-LLVKDONJSA-N	-2	3	321.358	0.831	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)ccc3C)c(=O)c1-2	ZINC000100050359	395762452	/nfs/dbraw/zinc/76/24/52/395762452.db2.gz	GUTVTRKIDBAZQV-QWRGUYRKSA-N	-2	3	301.302	0.294	50	0		DCAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cc(C)ccc3C)c(=O)c1-2	ZINC000100050363	395762473	/nfs/dbraw/zinc/76/24/73/395762473.db2.gz	GUTVTRKIDBAZQV-WDEREUQCSA-N	-2	3	301.302	0.294	50	0		DCAAHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C)c3C)c(=O)c1-2	ZINC000100544182	395763224	/nfs/dbraw/zinc/76/32/24/395763224.db2.gz	NSDBTGQATAHIJG-NWDGAFQWSA-N	-2	3	315.329	0.684	50	0		DCAAHL