smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C=C1\[C@@H]2[C@H]3[C@H](O)ON2[C@H]2C[C@@H]1[C@@H](C(=O)OC)[C@@]31c3cc(OC)c(OC)cc3N=C21	ZINC000095910739	291187951	/nfs/dbraw/zinc/18/79/51/291187951.db2.gz	WDGIAEBXIRAMKS-PDFOBUJOSA-N	0	0	412.442	1.729	1	0	biogenic,in-vitro	HDAFRN
CC(=O)O[C@@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@@]4(C)[C@@H]([C@@H]1O)[C@@]32C	ZINC000070457492	291191170	/nfs/dbraw/zinc/19/11/70/291191170.db2.gz	PTDBSDVVEJXDNB-FCENTHIDSA-N	0	0	408.491	1.479	1	0	biogenic,in-vitro	HDAFRN
COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(/C=C/CO)cc2OC)ccc1O	ZINC000095639151	291196007	/nfs/dbraw/zinc/19/60/07/291196007.db2.gz	JVQPMSYMHZSFNV-UHDDOPSISA-N	0	0	406.431	1.897	1	0		HDAFRN
O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(N3CCCC3)nc(N3CCCC3)n2)C1	ZINC000000891016	527488315	/nfs/dbraw/zinc/48/83/15/527488315.db2.gz	NZPAMSHQYRPUFB-SJORKVTESA-N	0	0	407.522	1.857	2	0		HDAFRN
CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(NC(C)=O)cc1	ZINC000169295584	560762897	/nfs/dbraw/zinc/76/28/97/560762897.db2.gz	SWCVXGVAEYQOLS-NEYJZJCJSA-N	0	0	405.447	1.811	1	0		HDAFRN
Cc1cc2c(c(=O)n1CC(=O)NCc1ccc(N)nc1C)NC(=O)[C@H](CC1CC1)C2	ZINC000026012869	581093900	/nfs/dbraw/zinc/09/39/00/581093900.db2.gz	RXYFXQIZKHXYEM-QGZVFWFLSA-N	0	0	409.490	1.670	1	0		HDAFRN
O=C(CCc1ccc(O)c(OCO)c1)C[C@H](O)CCc1ccc(O)c(OCO)c1	ZINC000085626705	291199587	/nfs/dbraw/zinc/19/95/87/291199587.db2.gz	JCUCWDAXGUXRIG-MRXNPFEDSA-N	0	0	406.431	1.641	1	0	biogenic,in-vitro	HDAFRN
CCS(=O)(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccccc2OC)CC1	ZINC000002972748	132261163	/nfs/dbraw/zinc/26/11/63/132261163.db2.gz	JOYRZWJVSOBLTR-IBGZPJMESA-N	0	0	404.536	1.893	3	0		HDAFRN
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)[C@H](C)CC)C[C@H](OC(C)=O)C=C(CO)C(=O)C[C@@H]12	ZINC000014816459	560098789	/nfs/dbraw/zinc/09/87/89/560098789.db2.gz	LTIMCRDLRYFHGE-XYTVLJSESA-N	0	0	420.458	1.813	1	0	biogenic	HDAFRN
CO[C@@H]1C=CC2=CC[N@@H+]3CCc4cc(OS(=O)(=O)CC(=O)[O-])c(O)cc4[C@@]23C1	ZINC000015203729	571735298	/nfs/dbraw/zinc/73/52/98/571735298.db2.gz	HNDYDGVKLJMGCM-AUUYWEPGSA-N	0	0	407.444	1.154	1	0	endogenous,in-man	HDAFRN
COc1cc(=O)oc(/C=C\C=C\C=C/[C@@]2(C)O[C@]3(C)[C@@H](O)O[C@@](C)([C@@H]3O)[C@@H]2O)c1C	ZINC000100778718	571828858	/nfs/dbraw/zinc/82/88/58/571828858.db2.gz	IQOXOOYMXWDCEG-WBZUCAJHSA-N	0	0	420.458	1.459	1	0	endogenous,in-man	HDAFRN
OC[C@@H]1O[C@H](n2cnc3c2ncnc3NCc2cccc3ccccc32)[C@H](O)[C@@H]1O	ZINC000036271958	581096458	/nfs/dbraw/zinc/09/64/58/581096458.db2.gz	FERNSXAXPLJRJD-VZRKHXGSSA-N	0	0	407.430	1.203	1	0		HDAFRN
O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)C1CCN(c2ncccn2)CC1	ZINC000043079478	581100772	/nfs/dbraw/zinc/10/07/72/581100772.db2.gz	QUWJDVXOKDKIEY-UHFFFAOYSA-N	0	0	418.501	1.819	1	0		HDAFRN
COc1c(N2CCO[C@H](C[NH+](C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000002004562	132248469	/nfs/dbraw/zinc/24/84/69/132248469.db2.gz	HPXHHPSHSQYSGC-CYBMUJFWSA-N	0	0	419.453	1.949	1	0		HDAFRN
C=Cn1cc(C(=O)OCC)c(=O)c2cc(F)c(N3CCC(NC(C)=O)CC3)nc21	ZINC000029332513	132495513	/nfs/dbraw/zinc/49/55/13/132495513.db2.gz	FMSJUCLXIZDBBY-UHFFFAOYSA-N	0	0	402.426	1.918	1	0		HDAFRN
O=C1[C@H]2[C@@H](C(=O)N1c1nccs1)C1C=CC2[C@@H]2C(=O)N(c3nccs3)C(=O)[C@@H]21	ZINC000169300648	560762886	/nfs/dbraw/zinc/76/28/86/560762886.db2.gz	CMPOSIGUSGELIZ-TZGWRFBESA-N	0	0	412.452	1.327	1	0		HDAFRN
O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc2ccccc2c1	ZINC000013860413	581101367	/nfs/dbraw/zinc/10/13/67/581101367.db2.gz	HMLDGSXDCNSVNJ-UHFFFAOYSA-N	0	0	423.494	1.868	1	0		HDAFRN
COC[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	ZINC000095909332	291195568	/nfs/dbraw/zinc/19/55/68/291195568.db2.gz	VVSBOWDVUWUVCK-RHPXOFQBSA-N	0	0	422.518	1.682	1	0	biogenic,in-vitro	HDAFRN
COc1cc(C[C@@](O)(C(N)=O)[C@H](CO)Cc2ccc(OC)c(OC)c2)ccc1O	ZINC000006484657	291195892	/nfs/dbraw/zinc/19/58/92/291195892.db2.gz	QHRABXYWCDWVQB-BTYIYWSLSA-N	0	0	405.447	1.028	1	0	biogenic,in-vitro	HDAFRN
O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1	ZINC000004238375	132273416	/nfs/dbraw/zinc/27/34/16/132273416.db2.gz	GSTYVAHZDLGCBY-GOSISDBHSA-N	0	0	421.501	1.987	1	0		HDAFRN
O=C1[C@H]2[C@H](C(=O)N1c1cccnc1)C1C=CC2[C@@H]2C(=O)N(c3cccnc3)C(=O)[C@H]21	ZINC000003879163	557502447	/nfs/dbraw/zinc/50/24/47/557502447.db2.gz	NYRYURCICOJXHW-DWAWYFSRSA-N	0	0	400.394	1.204	1	0		HDAFRN
CC(C)C[C@H](NC(=O)CNc1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@@H]1O	ZINC000013819318	581092681	/nfs/dbraw/zinc/09/26/81/581092681.db2.gz	NUEXSSWTCJYNJY-SPEDKVCISA-N	0	0	413.474	1.533	1	0		HDAFRN
OC[C@@H]1O[C@H](n2cnc3c2ncnc3NCc2cccc3ccccc32)[C@@H](O)[C@@H]1O	ZINC000025996473	581096461	/nfs/dbraw/zinc/09/64/61/581096461.db2.gz	FERNSXAXPLJRJD-DKXUYOFUSA-N	0	0	407.430	1.203	1	0		HDAFRN
CC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@H]([C@@H]23)[C@]12CC[C@]1(CO[C@H](O)C1)O2	ZINC000095912771	291191167	/nfs/dbraw/zinc/19/11/67/291191167.db2.gz	HELHAQKWVWWYPQ-IZZZLMBQSA-N	0	0	408.447	1.266	1	0	biogenic,in-vitro	HDAFRN
CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(CO)[C@H](O)CCC(C)(C)[C@H]12	ZINC000085542343	291190927	/nfs/dbraw/zinc/19/09/27/291190927.db2.gz	GVZUMROJCYMFEC-TUMAWLQPSA-N	0	0	410.507	1.728	1	0	biogenic,in-vitro	HDAFRN
CO[C@@]12CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C3[C@@H](OC(C)=O)C[C@@]1(C)O)O2	ZINC000257532064	291195797	/nfs/dbraw/zinc/19/57/97/291195797.db2.gz	RKGYNONHZWDRDD-MJBGBJHVSA-N	0	0	410.419	1.285	1	0	biogenic	HDAFRN
O=C(c1ccco1)N1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1	ZINC000004033659	132269680	/nfs/dbraw/zinc/26/96/80/132269680.db2.gz	UCOJLDZBOPQYGH-UHFFFAOYSA-N	0	0	400.822	1.735	3	0		HDAFRN
CSCC[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000003874235	560191116	/nfs/dbraw/zinc/19/11/16/560191116.db2.gz	CHDYFPCQVUOJEB-IKGGRYGDSA-N	0	0	409.552	1.410	1	0	in-vitro	HDAFRN
CC(C)C[C@H](NC(=O)COc1cccc2c1CCCC2)C(=O)N[C@H]1CC(=O)O[C@@H]1O	ZINC000013819273	581092705	/nfs/dbraw/zinc/09/27/05/581092705.db2.gz	USVMISOISDWWBE-HOIFWPIMSA-N	0	0	418.490	1.225	1	0		HDAFRN
COc1ccc2c(c1OC)[C@@]13CC(=O)N(C)[C@@]14C[C@@H]2O[C@@]4(OC)[C@H](OC)C(=O)C3	ZINC000095914151	291197155	/nfs/dbraw/zinc/19/71/55/291197155.db2.gz	UMLCCHVXIGOAFZ-NAHVHIFSSA-N	0	0	403.431	1.348	1	0	biogenic,in-vitro	HDAFRN
O=C(N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000085487828	291199721	/nfs/dbraw/zinc/19/97/21/291199721.db2.gz	AILDTIZEPVHXBF-WNRNVDISSA-N	0	0	406.486	1.668	1	0	biogenic,in-vitro	HDAFRN
COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(C[C@H]3CCCO3)c2=O)cc1	ZINC000004238877	132273583	/nfs/dbraw/zinc/27/35/83/132273583.db2.gz	ZFRJZXQECOAYPN-QGZVFWFLSA-N	0	0	423.473	1.878	1	0		HDAFRN
COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(N3CCOCC3)nc21	ZINC000004239091	132273532	/nfs/dbraw/zinc/27/35/32/132273532.db2.gz	AZVGFJJVMQJMET-UHFFFAOYSA-N	0	0	420.473	1.828	1	0		HDAFRN
CSCC[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000003874237	560191168	/nfs/dbraw/zinc/19/11/68/560191168.db2.gz	CHDYFPCQVUOJEB-IXDOHACOSA-N	0	0	409.552	1.410	1	0	in-vitro	HDAFRN
CC[C@@H](C)[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](CC(C)C)C(=O)[O-]	ZINC000085589339	571784898	/nfs/dbraw/zinc/78/48/98/571784898.db2.gz	HVPPEXXUDXAPOM-PILAGYSTSA-N	0	0	407.511	1.408	1	0	endogenous,in-man	HDAFRN
CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C(C)=O)CC1)C(C)(C)C	ZINC000013537124	581092748	/nfs/dbraw/zinc/09/27/48/581092748.db2.gz	NIQSBYDEZPZESQ-QZTJIDSGSA-N	0	0	411.543	1.999	1	0		HDAFRN
CSCC[C@@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000003874236	560191186	/nfs/dbraw/zinc/19/11/86/560191186.db2.gz	CHDYFPCQVUOJEB-ZACQAIPSSA-N	0	0	409.552	1.410	1	0	in-vitro	HDAFRN
CO[C@H]1C=CC2=CC[N@@H+]3CCc4cc(OS(=O)(=O)CC(=O)[O-])c(O)cc4[C@]23C1	ZINC000015203724	571735023	/nfs/dbraw/zinc/73/50/23/571735023.db2.gz	HNDYDGVKLJMGCM-LIRRHRJNSA-N	0	0	407.444	1.154	1	0	endogenous,in-man	HDAFRN
COc1cc(=O)oc(/C=C\C=C\C=C/[C@]2(C)O[C@]3(C)[C@@H](O)O[C@@](C)([C@@H]3O)[C@@H]2O)c1C	ZINC000100778719	571828885	/nfs/dbraw/zinc/82/88/85/571828885.db2.gz	IQOXOOYMXWDCEG-RJBHDACCSA-N	0	0	420.458	1.459	1	0	endogenous,in-man	HDAFRN
CCOCC[C@]1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O	ZINC000101035004	581096545	/nfs/dbraw/zinc/09/65/45/581096545.db2.gz	BIHSFSZDPRDVEE-LAUBAEHRSA-N	0	0	416.405	1.715	1	0		HDAFRN
CCOCC[C@]1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O	ZINC000101035007	581096559	/nfs/dbraw/zinc/09/65/59/581096559.db2.gz	BIHSFSZDPRDVEE-DYESRHJHSA-N	0	0	416.405	1.715	1	0		HDAFRN
CNC(=[NH2+])N1C=C[C@H]2C=C[C@@H]3[C@](O)(COC)C(C(=O)[O-])=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1	ZINC000103524767	291194205	/nfs/dbraw/zinc/19/42/05/291194205.db2.gz	LRRQTNBDVNVMKQ-KVSFWADSSA-N	0	0	413.518	1.967	1	0	biogenic,in-vitro	HDAFRN
CC(=O)O[C@@H]1[C@@H](C)CC[C@]2(O)[C@]3(C)CC(=O)O[C@]12[C@@]1(O)C(C)=C(C(C)C)C[C@@]31O	ZINC000095909487	291190921	/nfs/dbraw/zinc/19/09/21/291190921.db2.gz	UEXGXCDLLOHGAS-HKSIISMGSA-N	0	0	408.491	1.623	1	0	biogenic,in-vitro	HDAFRN
COc1ccccc1N1CCN(CCn2c(=O)c3cscc3n(C)c2=O)CC1	ZINC000000576611	132228737	/nfs/dbraw/zinc/22/87/37/132228737.db2.gz	IEXUOBXLYPFVGP-UHFFFAOYSA-N	0	0	400.504	1.593	1	0		HDAFRN
CCS(=O)(=O)NC[C@H](c1cccnc1)N1CCN(c2ccccc2OC)CC1	ZINC000002972751	535673816	/nfs/dbraw/zinc/67/38/16/535673816.db2.gz	JOYRZWJVSOBLTR-LJQANCHMSA-N	0	0	404.536	1.893	3	0		HDAFRN
Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cnc2[nH]ccc2c1	ZINC000013488049	581093947	/nfs/dbraw/zinc/09/39/47/581093947.db2.gz	YQIXYJHDVUQRCS-UHFFFAOYSA-N	0	0	417.473	1.794	1	0		HDAFRN
O=C(CCn1c(=O)[nH]c(=O)c2c1CCCC2)NCC(=O)c1ccc2ccccc2c1	ZINC000013860412	581101395	/nfs/dbraw/zinc/10/13/95/581101395.db2.gz	CKBYPHXZBYAHFP-UHFFFAOYSA-N	0	0	405.454	1.958	1	0		HDAFRN
CC(C)C[C@H](NC(=O)CNc1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@H]1O	ZINC000013819320	581092719	/nfs/dbraw/zinc/09/27/19/581092719.db2.gz	NUEXSSWTCJYNJY-NPPFBWRTSA-N	0	0	413.474	1.533	1	0		HDAFRN
COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCN(C)CC3)nc21	ZINC000004238390	132273367	/nfs/dbraw/zinc/27/33/67/132273367.db2.gz	HOTARCIOTUMRRF-UHFFFAOYSA-N	0	0	408.506	1.370	1	0		HDAFRN
CC(=O)c1cccc(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC2CCCC2)c1	ZINC000008590550	534889065	/nfs/dbraw/zinc/88/90/65/534889065.db2.gz	URYFEAWYEBGUNZ-FQEVSTJZSA-N	0	0	421.519	1.315	1	0		HDAFRN
COc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4OC)CC3)[nH]c2=O)cc1	ZINC000004004669	536550101	/nfs/dbraw/zinc/55/01/01/536550101.db2.gz	PMWIRXMTSFCSGT-UHFFFAOYSA-N	0	0	408.458	1.870	3	0		HDAFRN
CO[C@H]1C=CC2=CC[N@@H+]3CCc4cc(OS(=O)(=O)CC(=O)[O-])c(O)cc4[C@@]23C1	ZINC000015203727	571735166	/nfs/dbraw/zinc/73/51/66/571735166.db2.gz	HNDYDGVKLJMGCM-IFXJQAMLSA-N	0	0	407.444	1.154	1	0	endogenous,in-man	HDAFRN
CO[C@@H]1C=CC2=CC[N@@H+]3CCc4cc(OS(=O)(=O)CC(=O)[O-])c(O)cc4[C@]23C1	ZINC000015203726	571735213	/nfs/dbraw/zinc/73/52/13/571735213.db2.gz	HNDYDGVKLJMGCM-KUHUBIRLSA-N	0	0	407.444	1.154	1	0	endogenous,in-man	HDAFRN
CN1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc32)CC1	ZINC000008589524	132330602	/nfs/dbraw/zinc/33/06/02/132330602.db2.gz	DFCJSHHRNGXDQZ-UHFFFAOYSA-N	0	0	414.516	1.924	1	0		HDAFRN
CC(C)C[C@H](NC(=O)COc1cccc2c1CCCC2)C(=O)N[C@H]1CC(=O)O[C@H]1O	ZINC000013819275	581092678	/nfs/dbraw/zinc/09/26/78/581092678.db2.gz	USVMISOISDWWBE-PNLZDCPESA-N	0	0	418.490	1.225	1	0		HDAFRN
CC(C)C[C@@H](NC(=O)CNc1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@H]1O	ZINC000026816891	581092791	/nfs/dbraw/zinc/09/27/91/581092791.db2.gz	NUEXSSWTCJYNJY-KGVIQGDOSA-N	0	0	413.474	1.533	1	0		HDAFRN
C/C=C1\CN2CC[C@@]34c5ccccc5N[C@@]23[C@H](O)C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC	ZINC000005412783	291187956	/nfs/dbraw/zinc/18/79/56/291187956.db2.gz	RVBBDUUBDPKZFR-GZJQZOJCSA-N	0	0	412.486	1.815	1	0	biogenic,in-vitro	HDAFRN
CC(C)(O)[C@H](O)COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12	ZINC000013323012	291191690	/nfs/dbraw/zinc/19/16/90/291191690.db2.gz	KWEVWSFHZRLPIY-ZIAGYGMSSA-N	0	0	422.430	1.560	1	0	biogenic,in-vitro	HDAFRN
COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(CCCO)cc2OC)ccc1O	ZINC000084690005	291195960	/nfs/dbraw/zinc/19/59/60/291195960.db2.gz	PDPGPZQOSGGKIP-UXHICEINSA-N	0	0	408.447	1.816	1	0	biogenic,in-vitro	HDAFRN
COc1c(N2CCO[C@@H](C[NH+](C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000003828789	132269031	/nfs/dbraw/zinc/26/90/31/132269031.db2.gz	HPXHHPSHSQYSGC-ZDUSSCGKSA-N	0	0	419.453	1.949	1	0		HDAFRN
CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(C[C@H]4CCCO4)c3n2)CC1	ZINC000004238534	132273392	/nfs/dbraw/zinc/27/33/92/132273392.db2.gz	DRVVYMLOJAFRTK-CQSZACIVSA-N	0	0	412.519	1.846	1	0		HDAFRN
OC[C@H]1O[C@H](n2cnc3c2ncnc3NCc2cccc3ccccc32)[C@H](O)[C@@H]1O	ZINC000049113689	581096440	/nfs/dbraw/zinc/09/64/40/581096440.db2.gz	FERNSXAXPLJRJD-FLTJSSMESA-N	0	0	407.430	1.203	1	0		HDAFRN
CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1	ZINC000045335284	581098433	/nfs/dbraw/zinc/09/84/33/581098433.db2.gz	VXVYIKQQPFNMED-UHFFFAOYSA-N	0	0	419.488	1.906	1	0		HDAFRN
CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@@H]([C@@H]23)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@]12O	ZINC000103240285	291191177	/nfs/dbraw/zinc/19/11/77/291191177.db2.gz	WIKUZWCBCFNRHH-ZCQRYNMDSA-N	0	0	404.459	1.941	1	0		HDAFRN
O=C([O-])c1cn(-c2ccc(F)cc2F)c2nc(N3CC[NH2+]CC3)c(F)cc2c1=O	ZINC000029571518	132227588	/nfs/dbraw/zinc/22/75/88/132227588.db2.gz	CVAQZAKLVQJAQT-UHFFFAOYSA-N	0	0	404.348	1.911	1	0		HDAFRN
CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(NC(C)=O)cc1	ZINC000169295585	560762878	/nfs/dbraw/zinc/76/28/78/560762878.db2.gz	SWCVXGVAEYQOLS-BMQTXXJKSA-N	0	0	405.447	1.811	1	0		HDAFRN
CC[C@H](C)[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](CC(C)C)C(=O)[O-]	ZINC000085589342	571784891	/nfs/dbraw/zinc/78/48/91/571784891.db2.gz	HVPPEXXUDXAPOM-LIRZEXBASA-N	0	0	407.511	1.408	1	0	endogenous,in-man	HDAFRN
CCC(=O)[C@H](C[C@@H]1N(C=O)CC[C@@]12C(=O)Nc1ccccc12)/C(=C\OC)C(=O)OC	ZINC000014416634	291192182	/nfs/dbraw/zinc/19/21/82/291192182.db2.gz	ZPZCAFFMTHUAKD-WRJKIHFBSA-N	0	0	414.458	1.796	1	0	biogenic,in-vitro	HDAFRN
Cc1cnc(C(=O)CCO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c2[nH]c3ccccc3c21	ZINC000006072052	560205105	/nfs/dbraw/zinc/20/51/05/560205105.db2.gz	FSOBSGJDWJWABF-YOHLVPJJSA-N	0	0	400.431	1.441	1	0	in-vitro	HDAFRN
CC(=O)O[C@H]1[C@@H](C)CC[C@@]2(O)[C@]3(C)CC(=O)O[C@]12[C@@]1(O)C(C)=C(C(C)C)C[C@]31O	ZINC000014927006	571727669	/nfs/dbraw/zinc/72/76/69/571727669.db2.gz	UEXGXCDLLOHGAS-NBIAXUMISA-N	0	0	408.491	1.623	1	0	endogenous,in-man	HDAFRN
CC(=O)c1c(O)cc(C)c2c1Oc1c3c(c(O)c(CO)c1OC2=O)C(=O)O[C@@H]3O	ZINC000033833586	291191180	/nfs/dbraw/zinc/19/11/80/291191180.db2.gz	PMPKIGYXRIISEB-IBGZPJMESA-N	0	0	402.311	1.587	1	0	biogenic,in-vitro	HDAFRN
COc1cccc(OC)c1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1	ZINC000003842805	132268982	/nfs/dbraw/zinc/26/89/82/132268982.db2.gz	SCQXZOZCXYZWQX-GOSISDBHSA-N	0	0	409.446	1.832	1	0		HDAFRN
COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc21	ZINC000004238703	132273364	/nfs/dbraw/zinc/27/33/64/132273364.db2.gz	DMVYOFFMHPFPOE-UHFFFAOYSA-N	0	0	403.389	1.615	1	0		HDAFRN
O=C([C@@H]1CCCN(S(=O)(=O)c2cccnc2)C1)N1CCN(c2ccccn2)CC1	ZINC000004919662	132294287	/nfs/dbraw/zinc/29/42/87/132294287.db2.gz	SNDBJQPBQFKQON-QGZVFWFLSA-N	0	0	415.519	1.226	3	0	aggregator	HDAFRN
CC(C)C[C@H](NC(=O)COc1ccc2c(c1)CCCC2)C(=O)N[C@H]1CC(=O)O[C@@H]1O	ZINC000013819277	581092743	/nfs/dbraw/zinc/09/27/43/581092743.db2.gz	NPETVIGHYFRZJN-SPEDKVCISA-N	0	0	418.490	1.225	1	0		HDAFRN
OC[C@@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc3ccccc32)[C@@H](O)[C@@H]1O	ZINC000025996459	581096442	/nfs/dbraw/zinc/09/64/42/581096442.db2.gz	FERNSXAXPLJRJD-CQSHLORDSA-N	0	0	407.430	1.203	1	0		HDAFRN
CSCC[C@@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000003874238	560191147	/nfs/dbraw/zinc/19/11/47/560191147.db2.gz	CHDYFPCQVUOJEB-BRWVUGGUSA-N	0	0	409.552	1.410	1	0	in-vitro	HDAFRN
CC(=O)O[C@H]1[C@@H](C)CC[C@@]2(O)[C@]3(C)CC(=O)O[C@]12[C@]1(O)C(C)=C(C(C)C)C[C@@]31O	ZINC000014927004	571727641	/nfs/dbraw/zinc/72/76/41/571727641.db2.gz	UEXGXCDLLOHGAS-UZXOVWGPSA-N	0	0	408.491	1.623	1	0	endogenous,in-man	HDAFRN
COc1cncc(-c2cc(NC(=O)CN3CCOCC3)nc(-n3nc(C)cc3C)n2)c1	ZINC000045484946	581093625	/nfs/dbraw/zinc/09/36/25/581093625.db2.gz	CYCJQENBXNRINR-UHFFFAOYSA-N	0	0	423.477	1.620	1	0		HDAFRN
OC[C@@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc3ccccc32)[C@H](O)[C@@H]1O	ZINC000036271960	581096459	/nfs/dbraw/zinc/09/64/59/581096459.db2.gz	FERNSXAXPLJRJD-NWUWZPLHSA-N	0	0	407.430	1.203	1	0		HDAFRN
COc1cc(CCCO)ccc1O[C@@H](CO)C(=O)c1cc(OC)c(O)c(OC)c1	ZINC000014515113	291195913	/nfs/dbraw/zinc/19/59/13/291195913.db2.gz	OBLZEQONZQCOAS-IBGZPJMESA-N	0	0	406.431	1.966	1	0	biogenic,in-vitro	HDAFRN
COc1ccccc1N1CCN(CCn2c(=O)[nH]c3csc(C)c3c2=O)CC1	ZINC000000576612	132228778	/nfs/dbraw/zinc/22/87/78/132228778.db2.gz	IJRVYMMRMNHOKZ-UHFFFAOYSA-N	0	0	400.504	1.891	1	0		HDAFRN
CN1Cc2cc(C(=O)N3CCN(c4cc[nH+]cc4)CC3)ccc2N[C@H](CC(=O)[O-])C1=O	ZINC000003812600	132268854	/nfs/dbraw/zinc/26/88/54/132268854.db2.gz	XBGMACJUNQNMBD-LJQANCHMSA-N	0	0	423.473	1.271	1	0		HDAFRN
O=C1[C@H]2[C@@H](C(=O)N1c1nccs1)C1C=CC2[C@@H]2C(=O)N(c3nccs3)C(=O)[C@H]21	ZINC000169300647	560762899	/nfs/dbraw/zinc/76/28/99/560762899.db2.gz	CMPOSIGUSGELIZ-MFIUYIKDSA-N	0	0	412.452	1.327	1	0		HDAFRN
C/C=C(/C)C(=O)O[C@@H]1[C@@]23O[C@@H]2C[C@H](OC(C)=O)[C@H](C)[C@@]3(C)CC2=C(C)C(=O)O[C@@]21O	ZINC000040876289	291187524	/nfs/dbraw/zinc/18/75/24/291187524.db2.gz	GNNUZBCUYRDLNT-ROSJVHPRSA-N	0	0	420.458	1.945	1	0	biogenic,in-vitro	HDAFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccncn4)CC3)c(F)c2)C(=O)O1	ZINC000003827676	132269008	/nfs/dbraw/zinc/26/90/08/132269008.db2.gz	MREKLIJQUQMJSK-INIZCTEOSA-N	0	0	414.441	1.404	1	0		HDAFRN
CC(=O)O[C@H]1[C@@H](C)CC[C@@]2(O)[C@]3(C)CC(=O)O[C@]12[C@@]1(O)C(C)=C(C(C)C)C[C@@]31O	ZINC000014927002	571727739	/nfs/dbraw/zinc/72/77/39/571727739.db2.gz	UEXGXCDLLOHGAS-OIMQYQQOSA-N	0	0	408.491	1.623	1	0	endogenous,in-man	HDAFRN
COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCN(C)CC3)nc21	ZINC000004239120	132273609	/nfs/dbraw/zinc/27/36/09/132273609.db2.gz	OULPTUVOUOAQOG-UHFFFAOYSA-N	0	0	416.432	1.530	1	0		HDAFRN
Cc1cccnc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn21	ZINC000009745478	132343419	/nfs/dbraw/zinc/34/34/19/132343419.db2.gz	FZOCWAIRHFNEFS-UHFFFAOYSA-N	0	0	423.477	1.742	3	0		HDAFRN
CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O	ZINC000013778754	581097758	/nfs/dbraw/zinc/09/77/58/581097758.db2.gz	FBLQUOKDTNPZPO-QXAKKESOSA-N	0	0	403.479	1.057	1	0		HDAFRN
NS(=O)(=O)c1ccc(CNC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1	ZINC000014958419	581098932	/nfs/dbraw/zinc/09/89/32/581098932.db2.gz	OOHYJGNSESWEFT-UHFFFAOYSA-N	0	0	422.850	1.719	1	0	in-vivo	HDAFRN
COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@H]1CO2)C[C@H](C(C)=O)O4	ZINC000095486332	291196045	/nfs/dbraw/zinc/19/60/45/291196045.db2.gz	GCELTFGGQYSVQX-QOEFQVSFSA-N	0	0	412.394	1.820	1	0	biogenic,in-vitro	HDAFRN
C/C=C1\CN2CC[C@@]34c5ccccc5N[C@@]23[C@@H](O)C[C@@H]1[C@]4(COC(C)=O)C(=O)OC	ZINC000095909252	565174600	/nfs/dbraw/zinc/17/46/00/565174600.db2.gz	RVBBDUUBDPKZFR-TZSVQKMJSA-N	0	0	412.486	1.815	1	0	biogenic,in-vitro	HDAFRN
Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2n1	ZINC000013488045	581093986	/nfs/dbraw/zinc/09/39/86/581093986.db2.gz	YXJCXONTCJFUIY-UHFFFAOYSA-N	0	0	417.473	1.794	1	0		HDAFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)C(=O)O1	ZINC000003827677	132269006	/nfs/dbraw/zinc/26/90/06/132269006.db2.gz	QHXDXFQNLPCWEG-INIZCTEOSA-N	0	0	414.441	1.404	1	0		HDAFRN
CC(=O)NC[C@H]1CN(c2cc(F)c(N3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1	ZINC000003986750	132269577	/nfs/dbraw/zinc/26/95/77/132269577.db2.gz	SDZYYLLWWNRJAA-LBPRGKRZSA-N	0	0	401.391	1.132	1	0		HDAFRN
Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3nccs3)n2)n1	ZINC000023360548	581091515	/nfs/dbraw/zinc/09/15/15/581091515.db2.gz	WVDKULPCDHAQIA-UHFFFAOYSA-N	0	0	412.523	1.589	1	0		HDAFRN
Cc1cc(CN2CCC[C@@H]2CN(C)c2nc3nc(-c4ccco4)nn3c(N)n2)no1	ZINC000013612438	581091567	/nfs/dbraw/zinc/09/15/67/581091567.db2.gz	PXNMRNIIMNCIBJ-CQSZACIVSA-N	0	0	409.454	1.759	1	0		HDAFRN
CC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]12CC[C@@]1(COC(=O)C1)O2	ZINC000015166137	291191172	/nfs/dbraw/zinc/19/11/72/291191172.db2.gz	VCBMKVRJLRIJHA-VAWBSJBYSA-N	0	0	420.458	1.864	1	0	biogenic,in-vitro	HDAFRN
COc1cccc(CN2CCN(c3nc4nonc4nc3N3CCCCC3)CC2=O)c1	ZINC000012201902	132356732	/nfs/dbraw/zinc/35/67/32/132356732.db2.gz	GUSPSRBOSJHDOE-UHFFFAOYSA-N	0	0	423.477	1.861	3	0		HDAFRN
CC(=O)c1cccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCC2)c1	ZINC000008590554	534889182	/nfs/dbraw/zinc/88/91/82/534889182.db2.gz	URYFEAWYEBGUNZ-HXUWFJFHSA-N	0	0	421.519	1.315	1	0		HDAFRN
CC(C)C[C@@H](NC(=O)CNc1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@@H]1O	ZINC000026816887	581092758	/nfs/dbraw/zinc/09/27/58/581092758.db2.gz	NUEXSSWTCJYNJY-FGSXEWAUSA-N	0	0	413.474	1.533	1	0		HDAFRN
O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O	ZINC000013782120	581098086	/nfs/dbraw/zinc/09/80/86/581098086.db2.gz	XGQXZQMZRZTGMF-UHFFFAOYSA-N	0	0	418.427	1.648	1	0		HDAFRN
CCC(=O)[C@H](C[C@H]1N(C=O)CC[C@@]12C(=O)Nc1ccccc12)/C(=C\OC)C(=O)OC	ZINC000014416637	291192492	/nfs/dbraw/zinc/19/24/92/291192492.db2.gz	ZPZCAFFMTHUAKD-YVKGAGIMSA-N	0	0	414.458	1.796	1	0	biogenic,in-vitro	HDAFRN
CC[C@@H]1CN(CC[C@]2(O)C(=O)Nc3ccccc32)C(=O)C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000095914122	291192843	/nfs/dbraw/zinc/19/28/43/291192843.db2.gz	BSZMATVWFZYBEG-PZSZKNKCSA-N	0	0	416.474	1.794	1	0	biogenic,in-vitro	HDAFRN
COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3O	ZINC000095919447	291195582	/nfs/dbraw/zinc/19/55/82/291195582.db2.gz	TXALYZVETLIEHA-SGWQEMLMSA-N	0	0	422.518	1.523	1	0	biogenic,in-vitro	HDAFRN
COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc21	ZINC000004238865	132273605	/nfs/dbraw/zinc/27/36/05/132273605.db2.gz	OOHFITQHLHWLEV-UHFFFAOYSA-N	0	0	401.854	1.990	1	0		HDAFRN
Cc1cccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)C[C@@H]2C)c1	ZINC000008581622	132330504	/nfs/dbraw/zinc/33/05/04/132330504.db2.gz	XGPRAYPOYXDPAH-AWEZNQCLSA-N	0	0	414.487	1.424	3	0		HDAFRN
CC(C)C[C@H](NC(=O)COc1ccc2c(c1)CCCC2)C(=O)N[C@H]1CC(=O)O[C@H]1O	ZINC000013819279	581092739	/nfs/dbraw/zinc/09/27/39/581092739.db2.gz	NPETVIGHYFRZJN-NPPFBWRTSA-N	0	0	418.490	1.225	1	0		HDAFRN
Cc1cnc(NCCc2cccnc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C	ZINC000013493133	581093966	/nfs/dbraw/zinc/09/39/66/581093966.db2.gz	ZKNFAKGNPFWRGX-UHFFFAOYSA-N	0	0	407.478	1.203	1	0		HDAFRN
Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc2cc[nH]c2cn1	ZINC000013488047	581093968	/nfs/dbraw/zinc/09/39/68/581093968.db2.gz	YTKUDXQPZJABDC-UHFFFAOYSA-N	0	0	417.473	1.794	1	0		HDAFRN
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ncnc3sccc32)CC1	ZINC000002637493	132256085	/nfs/dbraw/zinc/25/60/85/132256085.db2.gz	QXIZHCZGPHGTBW-UHFFFAOYSA-N	0	0	418.500	1.973	3	0		HDAFRN
COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(N3CCN(C)CC3)nc21	ZINC000004239145	132273512	/nfs/dbraw/zinc/27/35/12/132273512.db2.gz	ZKCWIAKYSBVSSR-UHFFFAOYSA-N	0	0	410.478	1.260	1	0		HDAFRN
Nc1ccc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CC[NH2+]CC4)cc32)c(F)c1	ZINC000005933018	132308637	/nfs/dbraw/zinc/30/86/37/132308637.db2.gz	MZRFLZHSPOOCJV-UHFFFAOYSA-N	0	0	400.385	1.959	1	0		HDAFRN
CC(=O)O[C@H]1[C@@H](C)CC[C@@]2(O)[C@]3(C)CC(=O)O[C@]12[C@]1(O)C(C)=C(C(C)C)C[C@]31O	ZINC000014927008	571727508	/nfs/dbraw/zinc/72/75/08/571727508.db2.gz	UEXGXCDLLOHGAS-GKBDTJOLSA-N	0	0	408.491	1.623	1	0	endogenous,in-man	HDAFRN
CCOCC[C@@]1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O	ZINC000101035005	581096483	/nfs/dbraw/zinc/09/64/83/581096483.db2.gz	BIHSFSZDPRDVEE-UTKZUKDTSA-N	0	0	416.405	1.715	1	0		HDAFRN
CC(=O)O[C@H]1CCC(C)(C)[C@@]2(O)[C@@H](O)[C@@H]3OC(=O)[C@@H]4c5ccoc5C[C@H]([C@@H]34)[C@@]12C	ZINC000095909958	291191175	/nfs/dbraw/zinc/19/11/75/291191175.db2.gz	XGRZBPMXGMKFOF-DMBYYXQISA-N	0	0	404.459	1.941	1	0	biogenic,in-vitro	HDAFRN
CO[C@H]1C=CC2=CC[N@@H+]3CCc4cc(O)c(OS(=O)(=O)CC(=O)[O-])cc4[C@]23C1	ZINC000033831071	291195886	/nfs/dbraw/zinc/19/58/86/291195886.db2.gz	FESQVDOEHMLQJE-LIRRHRJNSA-N	0	0	407.444	1.154	1	0	biogenic,in-vitro	HDAFRN
O=C(C1CCN(c2nc3nonc3nc2N2CCCCC2)CC1)N1CCOCC1	ZINC000011880039	132351630	/nfs/dbraw/zinc/35/16/30/132351630.db2.gz	KDEJISVEIZKIOH-UHFFFAOYSA-N	0	0	401.471	1.078	3	0		HDAFRN
Cc1cnc(NCCc2ccncc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C	ZINC000013493134	581093992	/nfs/dbraw/zinc/09/39/92/581093992.db2.gz	AEEBLJJSCIGASF-UHFFFAOYSA-N	0	0	407.478	1.203	1	0		HDAFRN
CCOCC[C@@]1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O	ZINC000101035003	581096473	/nfs/dbraw/zinc/09/64/73/581096473.db2.gz	BIHSFSZDPRDVEE-UWJYYQICSA-N	0	0	416.405	1.715	1	0		HDAFRN
COc1ccccc1N1CCN(CCn2c(=O)c3sccc3n(C)c2=O)CC1	ZINC000000576614	132228696	/nfs/dbraw/zinc/22/86/96/132228696.db2.gz	RJAFAPPHFSKNLW-UHFFFAOYSA-N	0	0	400.504	1.593	1	0		HDAFRN
COc1ccccc1N1CCN(C(=O)Cn2c(=O)[nH]c3ccsc3c2=O)CC1	ZINC000004763965	132288260	/nfs/dbraw/zinc/28/82/60/132288260.db2.gz	LRNRONUTWIIVKS-UHFFFAOYSA-N	0	0	400.460	1.109	3	0		HDAFRN
Cn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2c1c1ccccc1n(C)c2=O	ZINC000004938811	132296666	/nfs/dbraw/zinc/29/66/66/132296666.db2.gz	ZKPLRRNGDMKSMZ-UHFFFAOYSA-N	0	0	402.458	1.783	3	0		HDAFRN
O=C(N[C@@H]1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)ccc2[nH]1	ZINC000028818335	132494005	/nfs/dbraw/zinc/49/40/05/132494005.db2.gz	BANRVMJUSXDIBF-CRAIPNDOSA-N	0	0	413.861	1.862	1	0		HDAFRN
CN(C)C(=O)CN(C)C(=O)c1cc2nc(-c3ccc(Br)o3)nn2c(N)c1	ZINC000026991209	581093546	/nfs/dbraw/zinc/09/35/46/581093546.db2.gz	RLCNXJPHPVALBJ-UHFFFAOYSA-N	0	0	421.255	1.494	1	0		HDAFRN
CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]23)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@@]12O	ZINC000095909948	291191179	/nfs/dbraw/zinc/19/11/79/291191179.db2.gz	WIKUZWCBCFNRHH-DMBYYXQISA-N	0	0	404.459	1.941	1	0	biogenic,in-vitro	HDAFRN
NC(=O)CN1c2nc(-c3ccccc3)c(-c3ccccc3)nc2C(N)=NS1(=O)=O	ZINC000029411083	132495680	/nfs/dbraw/zinc/49/56/80/132495680.db2.gz	DPPIQOORDNALJV-UHFFFAOYSA-N	0	0	408.443	1.066	1	0		HDAFRN
O=C1[C@H]2[C@H](C(=O)N1c1cccnc1)C1C=CC2[C@H]2C(=O)N(c3cccnc3)C(=O)[C@@H]21	ZINC000003879164	557502445	/nfs/dbraw/zinc/50/24/45/557502445.db2.gz	NYRYURCICOJXHW-TYPSOMRTSA-N	0	0	400.394	1.204	1	0		HDAFRN
O=C1[C@H]2[C@H](C(=O)N1c1cccnc1)C1C=CC2[C@H]2C(=O)N(c3cccnc3)C(=O)[C@H]21	ZINC000016309937	558785133	/nfs/dbraw/zinc/78/51/33/558785133.db2.gz	NYRYURCICOJXHW-FOYUHDTOSA-N	0	0	400.394	1.204	1	0		HDAFRN
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)[C@@H](C)CC)C[C@H](OC(C)=O)C=C(CO)C(=O)C[C@@H]12	ZINC000014816460	560098830	/nfs/dbraw/zinc/09/88/30/560098830.db2.gz	LTIMCRDLRYFHGE-FFVQHGKBSA-N	0	0	420.458	1.813	1	0	biogenic	HDAFRN
COc1cc2cncc(Cc3nc4c([nH]3)n(CC3CC3)c(=O)n(C)c4=O)c2cc1OC	ZINC000028881982	581099463	/nfs/dbraw/zinc/09/94/63/581099463.db2.gz	VQQYSIDQMSDJSG-UHFFFAOYSA-N	0	0	421.457	1.990	1	0		HDAFRN
Cn1c2cc(NS(=O)(=O)c3ccc(F)cc3)c(N3CCOCC3)cc2n(C)c1=O	ZINC000008594361	132330732	/nfs/dbraw/zinc/33/07/32/132330732.db2.gz	DUPNHJXCNUFQSS-UHFFFAOYSA-N	0	0	420.466	1.654	1	0		HDAFRN