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@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3C[NH2+][C@@H](CNS(N)(=O)=O)C3)[C@@H](C)[C@H]12	ZINC000001535361	560583508	/nfs/dbraw/zinc/58/35/08/560583508.db2.gz	AVAACINZEOAHHE-ZESFFYIMSA-N	0	0	420.513	-1.603	40	0		HAABRN
CN1C(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(N)=O)NC1=O	ZINC000001547992	569070467	/nfs/dbraw/zinc/07/04/67/569070467.db2.gz	LQZAIAZUDWIVPM-GRYCIOLGSA-N	0	0	405.415	-2.146	40	0		HAABRN
Cn1c(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc2c1c(=O)n(C)c(=O)n2C	ZINC000001596701	557275254	/nfs/dbraw/zinc/27/52/54/557275254.db2.gz	ZXJPXXHBOWFZDB-UHFFFAOYSA-N	0	0	400.399	-2.154	40	0		HAABRN
O=C(NC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O)OCc1ccccc1	ZINC000001625441	557277116	/nfs/dbraw/zinc/27/71/16/557277116.db2.gz	PRGIJTPURRNUSX-RSUWNVLCSA-N	0	0	421.362	-1.785	40	0		HAABRN
Cn1c(CCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc2c1c(=O)n(C)c(=O)n2C	ZINC000001652995	557278890	/nfs/dbraw/zinc/27/88/90/557278890.db2.gz	YLQHNTFBTWZMPL-UHFFFAOYSA-N	0	0	414.426	-1.960	40	0		HAABRN
CCN(CC)C(=O)N[C@@H]1[C@@H](N[N+](=O)[O-])N(S(C)(=O)=O)CN1S(C)(=O)=O	ZINC000003169276	568859122	/nfs/dbraw/zinc/85/91/22/568859122.db2.gz	FULTUMQLIOGUOY-IUCAKERBSA-N	0	0	402.455	-2.034	40	0		HAABRN
COCC(=O)N[C@H]1CCN(C(=O)COC)[C@H](C(=O)N[C@H](CC(C)C)C(N)=O)C1	ZINC000003838447	291156870	/nfs/dbraw/zinc/15/68/70/291156870.db2.gz	VCEARTQWDSKMPI-MJBXVCDLSA-N	0	0	400.476	-1.229	40	0	biogenic,in-vitro	HAABRN
NC(=O)CNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)c2ccc(F)c(Cl)c2)C1	ZINC000003840166	291159988	/nfs/dbraw/zinc/15/99/88/291159988.db2.gz	AXOZMSRGVMDUPS-IQDSPRDJSA-N	0	0	403.794	-1.574	40	0	biogenic,in-vitro	HAABRN
C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)c2ccc(F)c(Cl)c2)C1)C(N)=O	ZINC000003840167	291158068	/nfs/dbraw/zinc/15/80/68/291158068.db2.gz	HAMFJDWOIALMPM-OEEPWGIPSA-N	0	0	417.821	-1.186	40	0	biogenic,in-vitro	HAABRN
CC(C)C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)c2cccnc2)C1)C(N)=O	ZINC000003840174	291152910	/nfs/dbraw/zinc/15/29/10/291152910.db2.gz	DTUMODINVJJEAY-YHZMMZGRSA-N	0	0	408.455	-1.557	40	0	biogenic,in-vitro	HAABRN
NC(=O)CCNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)c2ccc(F)c(Cl)c2)C1	ZINC000003840201	291159992	/nfs/dbraw/zinc/15/99/92/291159992.db2.gz	OJVXJRRMJGLFLC-RKCSVJPLSA-N	0	0	417.821	-1.184	40	0	biogenic,in-vitro	HAABRN
CN1C(=O)C[C@H](C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(N)=O)NC1=O	ZINC000003873381	569254767	/nfs/dbraw/zinc/25/47/67/569254767.db2.gz	LQZAIAZUDWIVPM-IJLUTSLNSA-N	0	0	405.415	-2.146	40	0		HAABRN
Cn1c2[nH]c(COCc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)nc2c(=O)n(C)c1=O	ZINC000003954081	557503771	/nfs/dbraw/zinc/50/37/71/557503771.db2.gz	BZWZONSXQBFSJV-UHFFFAOYSA-N	0	0	402.371	-2.049	40	0	in-vitro	HAABRN
COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(C)=O)CCN1S(C)(=O)=O	ZINC000004147981	291156685	/nfs/dbraw/zinc/15/66/85/291156685.db2.gz	ZRUIRYWGWLOASJ-HUUCEWRRSA-N	0	0	412.468	-1.226	40	0	biogenic,in-vitro	HAABRN
Nc1nc2c(nc(I)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000004159866	568947305	/nfs/dbraw/zinc/94/73/05/568947305.db2.gz	PBEHMRJESXYIKX-VCAJRUBLSA-N	0	0	409.140	-2.082	40	0		HAABRN
Nc1nc2c(nc(I)n2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000004159867	560601254	/nfs/dbraw/zinc/60/12/54/560601254.db2.gz	PBEHMRJESXYIKX-REZRJACNSA-N	0	0	409.140	-2.082	40	0		HAABRN
Nc1nc2c(nc(I)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000004159868	568947325	/nfs/dbraw/zinc/94/73/25/568947325.db2.gz	PBEHMRJESXYIKX-AJFJRRQVSA-N	0	0	409.140	-2.082	40	0		HAABRN
Nc1nc2c(nc(I)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000004159869	560601297	/nfs/dbraw/zinc/60/12/97/560601297.db2.gz	PBEHMRJESXYIKX-WCHFOYDZSA-N	0	0	409.140	-2.082	40	0		HAABRN
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(N)=O	ZINC000004204370	557528700	/nfs/dbraw/zinc/52/87/00/557528700.db2.gz	WYQQCVOSGHYFEP-APIJFGDWSA-N	0	0	405.356	-1.238	40	0		HAABRN
NC(=O)c1nnn([C@H]2CCN3C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H]3C2)c1C(N)=O	ZINC000004221763	291159995	/nfs/dbraw/zinc/15/99/95/291159995.db2.gz	OBJCSSZBLYEJKC-XQQFMLRXSA-N	0	0	411.422	-1.251	40	0	biogenic,in-vitro	HAABRN
CC(=O)OC[C@H]1OC[C@@](OC(C)=O)(n2cnc3c2[nH]c(=O)[nH]c3=O)[C@H]1OC(C)=O	ZINC000004293776	557537155	/nfs/dbraw/zinc/53/71/55/557537155.db2.gz	QCPGLBVLFUVAFB-XAGWURHQSA-N	0	0	410.339	-1.478	40	0		HAABRN
CC(=O)OC[C@@H]1OC[C@@](OC(C)=O)(n2cnc3c2[nH]c(=O)[nH]c3=O)[C@H]1OC(C)=O	ZINC000004293779	557537136	/nfs/dbraw/zinc/53/71/36/557537136.db2.gz	QCPGLBVLFUVAFB-PKWAYOAASA-N	0	0	410.339	-1.478	40	0		HAABRN
CC(=O)OC[C@H]1OC[C@@](OC(C)=O)(n2cnc3c2[nH]c(=O)[nH]c3=O)[C@@H]1OC(C)=O	ZINC000004293780	557537104	/nfs/dbraw/zinc/53/71/04/557537104.db2.gz	QCPGLBVLFUVAFB-SIVJFFJCSA-N	0	0	410.339	-1.478	40	0		HAABRN
CC(=O)OC[C@@H]1OC[C@@](OC(C)=O)(n2cnc3c2[nH]c(=O)[nH]c3=O)[C@@H]1OC(C)=O	ZINC000004293782	557537030	/nfs/dbraw/zinc/53/70/30/557537030.db2.gz	QCPGLBVLFUVAFB-IETSOEAISA-N	0	0	410.339	-1.478	40	0		HAABRN
NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004545855	557565608	/nfs/dbraw/zinc/56/56/08/557565608.db2.gz	SEFVRKXJJPMVHQ-YUMQZZPRSA-N	0	0	403.396	-4.147	40	0		HAABRN
NC(=[NH2+])NCCC[C@@H](NC(=O)C[NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004545856	569255368	/nfs/dbraw/zinc/25/53/68/569255368.db2.gz	SEFVRKXJJPMVHQ-SFYZADRCSA-N	0	0	403.396	-4.147	40	0		HAABRN
C[C@H]1SC[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O	ZINC000004654835	569071406	/nfs/dbraw/zinc/07/14/06/569071406.db2.gz	RSHMQGIMHQPMEB-IXOXFDKPSA-N	0	0	408.484	-1.467	40	0	in-man	HAABRN
CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OCc1ccccc1	ZINC000004748292	557592315	/nfs/dbraw/zinc/59/23/15/557592315.db2.gz	CJFWEUVSVZPMKC-UHFFFAOYSA-N	0	0	408.411	-1.176	40	0		HAABRN
CC(=O)OCC1=C[C@H]2OC(=O)C3=CO[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@H]1[C@H]32	ZINC000004769191	557596234	/nfs/dbraw/zinc/59/62/34/557596234.db2.gz	IBIPGYWNOBGEMH-ULVUQYKYSA-N	0	0	414.363	-2.296	40	0		HAABRN
CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@H]1[C@H]32	ZINC000004769192	557596256	/nfs/dbraw/zinc/59/62/56/557596256.db2.gz	IBIPGYWNOBGEMH-HNGSIWRBSA-N	0	0	414.363	-2.296	40	0		HAABRN
CC(=O)OCC1=C[C@H]2OC(=O)C3=CO[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@H]1[C@@H]32	ZINC000004769193	557596113	/nfs/dbraw/zinc/59/61/13/557596113.db2.gz	IBIPGYWNOBGEMH-AQKPZKBOSA-N	0	0	414.363	-2.296	40	0		HAABRN
CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@H]1[C@@H]32	ZINC000004769194	557596170	/nfs/dbraw/zinc/59/61/70/557596170.db2.gz	IBIPGYWNOBGEMH-DKIXLHGUSA-N	0	0	414.363	-2.296	40	0		HAABRN
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2[nH]c(I)nc21	ZINC000004771590	557596486	/nfs/dbraw/zinc/59/64/86/557596486.db2.gz	OENNLXCFPRBGMF-VCAJRUBLSA-N	0	0	409.140	-2.082	40	0		HAABRN
Nc1nc(=O)n([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c2[nH]c(I)nc21	ZINC000004771591	557596463	/nfs/dbraw/zinc/59/64/63/557596463.db2.gz	OENNLXCFPRBGMF-REZRJACNSA-N	0	0	409.140	-2.082	40	0		HAABRN
CC(=O)OC[C@H]1O[C@@H](n2cnc3c2[nH]c(=O)[nH]c3=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004803312	559067824	/nfs/dbraw/zinc/06/78/24/559067824.db2.gz	PRDVADIVOOTBMC-CKRXIKOQSA-N	0	0	410.339	-1.263	40	0		HAABRN
CC(=O)OC[C@H]1O[C@@H](n2cnc3c2[nH]c(=O)[nH]c3=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004803321	559067849	/nfs/dbraw/zinc/06/78/49/559067849.db2.gz	PRDVADIVOOTBMC-ADGXKJENSA-N	0	0	410.339	-1.263	40	0		HAABRN
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c2[nH]c(=O)[nH]c3=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004803325	557598924	/nfs/dbraw/zinc/59/89/24/557598924.db2.gz	PRDVADIVOOTBMC-XDYICZGBSA-N	0	0	410.339	-1.263	40	0		HAABRN
COCC(=O)N1CCN(C(=O)c2cccnc2)C[C@H]1C(=O)N[C@H]1CCCNC1=O	ZINC000005414495	291156683	/nfs/dbraw/zinc/15/66/83/291156683.db2.gz	HOJMOONPZQLHCD-GJZGRUSLSA-N	0	0	403.439	-1.224	40	0	biogenic,in-vitro	HAABRN
COCC(=O)N1CCN(C(=O)c2cncnc2)C[C@H]1C(=O)N[C@H]1CCCNC1=O	ZINC000005414503	291156680	/nfs/dbraw/zinc/15/66/80/291156680.db2.gz	CONWBHJHSXAPKK-KBPBESRZSA-N	0	0	404.427	-1.829	40	0	biogenic,in-vitro	HAABRN
CS(=O)(=O)N1CCN(C(=O)c2cccnc2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1	ZINC000005414710	291157319	/nfs/dbraw/zinc/15/73/19/291157319.db2.gz	SEIXHTBXPKUYQI-UONOGXRCSA-N	0	0	409.468	-1.438	40	0	biogenic,in-vitro	HAABRN
CS(=O)(=O)N1CCN(C(=O)c2cncnc2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1	ZINC000005414732	291157843	/nfs/dbraw/zinc/15/78/43/291157843.db2.gz	ZCWNORFRHJTPSG-QWHCGFSZSA-N	0	0	410.456	-2.043	40	0	biogenic,in-vitro	HAABRN
COc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(I)c(=O)n1C	ZINC000005760521	557673531	/nfs/dbraw/zinc/67/35/31/557673531.db2.gz	QCHBEOFGDPVTQQ-HCWSKCQFSA-N	0	0	413.168	-1.756	40	0		HAABRN
COc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(I)c(=O)n1C	ZINC000005760523	557673586	/nfs/dbraw/zinc/67/35/86/557673586.db2.gz	QCHBEOFGDPVTQQ-FJGDRVTGSA-N	0	0	413.168	-1.756	40	0		HAABRN
COc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(I)c(=O)n1C	ZINC000005760524	557673541	/nfs/dbraw/zinc/67/35/41/557673541.db2.gz	QCHBEOFGDPVTQQ-XNEQSKADSA-N	0	0	413.168	-1.756	40	0		HAABRN
COc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(I)c(=O)n1C	ZINC000005760525	557673590	/nfs/dbraw/zinc/67/35/90/557673590.db2.gz	QCHBEOFGDPVTQQ-AIKLKQDHSA-N	0	0	413.168	-1.756	40	0		HAABRN
CSc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(Br)c(=O)n1C	ZINC000005760570	557673528	/nfs/dbraw/zinc/67/35/28/557673528.db2.gz	HMCNWOISUIVCHF-BCROTXFESA-N	0	0	412.262	-1.524	40	0		HAABRN
CSc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(Br)c(=O)n1C	ZINC000005760571	557673581	/nfs/dbraw/zinc/67/35/81/557673581.db2.gz	HMCNWOISUIVCHF-HPBSYMDFSA-N	0	0	412.262	-1.524	40	0		HAABRN
CSc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(Br)c(=O)n1C	ZINC000005760573	557673525	/nfs/dbraw/zinc/67/35/25/557673525.db2.gz	HMCNWOISUIVCHF-DPWWFHJDSA-N	0	0	412.262	-1.524	40	0		HAABRN
CSc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(Br)c(=O)n1C	ZINC000005760574	557673578	/nfs/dbraw/zinc/67/35/78/557673578.db2.gz	HMCNWOISUIVCHF-BDYQZXKHSA-N	0	0	412.262	-1.524	40	0		HAABRN
O=C(NC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O)OCc1ccccc1	ZINC000005807991	557675618	/nfs/dbraw/zinc/67/56/18/557675618.db2.gz	PRGIJTPURRNUSX-VLXAULBPSA-N	0	0	421.362	-1.785	40	0		HAABRN
O=C(NC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O)OCc1ccccc1	ZINC000005807992	557675655	/nfs/dbraw/zinc/67/56/55/557675655.db2.gz	PRGIJTPURRNUSX-VPWBDBDCSA-N	0	0	421.362	-1.785	40	0		HAABRN
O=C(NC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O)OCc1ccccc1	ZINC000005807995	557675591	/nfs/dbraw/zinc/67/55/91/557675591.db2.gz	PRGIJTPURRNUSX-ZWUHOBOKSA-N	0	0	421.362	-1.785	40	0		HAABRN
Cc1cn(CCOCCOC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])c(=O)[nH]c1=O	ZINC000005845641	557677295	/nfs/dbraw/zinc/67/72/95/557677295.db2.gz	FAKZIUCYEWOIKQ-NSHDSACASA-N	0	0	414.419	-1.696	40	0		HAABRN
OCCNCNc1nc(NCNCCO)nc(N(CNCCO)CNCCO)n1	ZINC000005941668	557681576	/nfs/dbraw/zinc/68/15/76/557681576.db2.gz	BOSXBNSTXUXXMM-UHFFFAOYSA-N	0	0	418.503	-4.341	40	0		HAABRN
CS(=O)(=O)N1CCN(C(=O)c2cnccn2)C[C@H]1C(=O)N[C@H]1CCCNC1=O	ZINC000008295947	291157322	/nfs/dbraw/zinc/15/73/22/291157322.db2.gz	MZODATNEYLQISD-AAEUAGOBSA-N	0	0	410.456	-2.043	40	0	biogenic,in-vitro	HAABRN
CS(=O)(=O)N1CCN(C(=O)c2cncnc2)C[C@H]1C(=O)N[C@H]1CCCNC1=O	ZINC000008300704	291157844	/nfs/dbraw/zinc/15/78/44/291157844.db2.gz	WRVSQZPFQVHDCK-STQMWFEESA-N	0	0	410.456	-2.043	40	0	biogenic,in-vitro	HAABRN
C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O	ZINC000008552018	291158338	/nfs/dbraw/zinc/15/83/38/291158338.db2.gz	LMEHVEUFNRJAAV-UKWFQYJJSA-N	0	0	424.402	-1.370	40	0	biogenic,world	HAABRN
Cn1c2[nH]c(CCCc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)nc2c(=O)n(C)c1=O	ZINC000008612355	557796656	/nfs/dbraw/zinc/79/66/56/557796656.db2.gz	UHILXWREAWPVNW-UHFFFAOYSA-N	0	0	400.399	-1.591	40	0		HAABRN
Cn1c(CCCc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000008614200	560770635	/nfs/dbraw/zinc/77/06/35/560770635.db2.gz	UGLNWWGMHZEWGJ-UHFFFAOYSA-N	0	0	414.426	-1.580	40	0		HAABRN
Cn1c2[nH]c([C@@H](O)[C@@H](O)c3nc4c([nH]3)n(C)c(=O)n(C)c4=O)nc2c(=O)n(C)c1=O	ZINC000008616382	557796890	/nfs/dbraw/zinc/79/68/90/557796890.db2.gz	FQFCEWVAWQSTJJ-OCAPTIKFSA-N	0	0	418.370	-2.999	40	0		HAABRN
COC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNC(=O)N2CCOCC2)[C@@H](O)[C@H]1O	ZINC000008624399	291156895	/nfs/dbraw/zinc/15/68/95/291156895.db2.gz	FDGXRZDACAZJBW-SSOQLKFYSA-N	0	0	401.460	-1.455	40	0	biogenic,in-vitro	HAABRN
COCCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H]1O	ZINC000008624591	291156900	/nfs/dbraw/zinc/15/69/00/291156900.db2.gz	KNAKJLPLCJQNHZ-HDEZJCGLSA-N	0	0	402.469	-1.085	40	0	biogenic,in-vitro	HAABRN
CS(=O)(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O	ZINC000008643581	291157841	/nfs/dbraw/zinc/15/78/41/291157841.db2.gz	MANCDPHRKLDHNZ-UWWPHRKUSA-N	0	0	414.484	-1.841	40	0	biogenic,in-vitro	HAABRN
O=C(COc1ccccc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000008955245	560640561	/nfs/dbraw/zinc/64/05/61/560640561.db2.gz	FOOYAXZEBFXEJD-NBCLGQJJSA-N	0	0	417.378	-1.251	40	0		HAABRN
O=C(COc1ccccc1)Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000008955247	560640710	/nfs/dbraw/zinc/64/07/10/560640710.db2.gz	FOOYAXZEBFXEJD-ADTUEAJISA-N	0	0	417.378	-1.251	40	0		HAABRN
O=C(COc1ccccc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000008955248	560640682	/nfs/dbraw/zinc/64/06/82/560640682.db2.gz	FOOYAXZEBFXEJD-FSLVRNTJSA-N	0	0	417.378	-1.251	40	0		HAABRN
COC(=O)c1nocc1[C@@H]1[C@@H](C(=O)OC)ON2O[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@H]12	ZINC000009327335	557079745	/nfs/dbraw/zinc/07/97/45/557079745.db2.gz	KTRRMTBOKMJDHI-OVOMLPQRSA-N	0	0	414.323	-1.022	40	0		HAABRN
C[C@@H]1SC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(N)=O)NC1=O	ZINC000011616831	1071578228	/nfs/dbraw/zinc/57/82/28/1071578228.db2.gz	RSHMQGIMHQPMEB-FTYKPCCVSA-N	0	0	408.484	-1.467	40	0		HAABRN
O=S1(=O)C[C@@H]2NC(=S)N(CCN3C(=S)N[C@@H]4CS(=O)(=O)C[C@H]43)[C@@H]2C1	ZINC000012175554	569399881	/nfs/dbraw/zinc/39/98/81/569399881.db2.gz	RJVVMMOVHJVTAJ-UTINFBMNSA-N	0	0	410.568	-2.302	40	0		HAABRN
O=S1(=O)C[C@@H]2NC(=S)N(CCN3C(=S)N[C@H]4CS(=O)(=O)C[C@H]43)[C@H]2C1	ZINC000012175557	569399879	/nfs/dbraw/zinc/39/98/79/569399879.db2.gz	RJVVMMOVHJVTAJ-AATLWQCWSA-N	0	0	410.568	-2.302	40	0		HAABRN
O=S1(=O)C[C@@H]2NC(=S)N(CCN3C(=S)N[C@@H]4CS(=O)(=O)C[C@H]43)[C@H]2C1	ZINC000012175559	569399887	/nfs/dbraw/zinc/39/98/87/569399887.db2.gz	RJVVMMOVHJVTAJ-YNFQOJQRSA-N	0	0	410.568	-2.302	40	0		HAABRN
Nc1nc2c(c(=O)[nH]1)N[C@H](NCCc1ccccc1)N2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000012376322	558392117	/nfs/dbraw/zinc/39/21/17/558392117.db2.gz	GINXPQLMJCCZKD-GPVPIWSBSA-N	0	0	404.427	-1.861	40	0	biogenic,in-vitro	HAABRN
O=C(COc1ccccc1)Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000012376767	560780000	/nfs/dbraw/zinc/78/00/00/560780000.db2.gz	FOOYAXZEBFXEJD-YYGKBEQOSA-N	0	0	417.378	-1.251	40	0		HAABRN
O=C(C[C@@H]1O[C@H](CNC(=O)c2ccc3c(c2)OCO3)[C@@H](O)[C@H]1O)N1CCOCC1	ZINC000012603433	291160373	/nfs/dbraw/zinc/16/03/73/291160373.db2.gz	SCEBQIJQHVMMAU-CIRFHOKZSA-N	0	0	408.407	-1.117	40	0	biogenic,in-vitro	HAABRN
O=C(C[C@@H]1O[C@H](CNC(=O)c2ccccc2)[C@@H](O)[C@H]1O)NCCN1CCOCC1	ZINC000012603926	291159993	/nfs/dbraw/zinc/15/99/93/291159993.db2.gz	FDJNFYIPGKSODF-OGWHTMIXSA-N	0	0	407.467	-1.256	40	0	biogenic,in-vitro	HAABRN
Cn1c2[nH]c([C@@H](O)[C@H](O)c3nc4c([nH]3)n(C)c(=O)n(C)c4=O)nc2c(=O)n(C)c1=O	ZINC000013284736	558529135	/nfs/dbraw/zinc/52/91/35/558529135.db2.gz	FQFCEWVAWQSTJJ-YUMQZZPRSA-N	0	0	418.370	-2.999	40	0		HAABRN
Cn1c2[nH]c([C@H](O)[C@@H](O)c3nc4c([nH]3)n(C)c(=O)n(C)c4=O)nc2c(=O)n(C)c1=O	ZINC000013284738	558529076	/nfs/dbraw/zinc/52/90/76/558529076.db2.gz	FQFCEWVAWQSTJJ-HTQZYQBOSA-N	0	0	418.370	-2.999	40	0		HAABRN
CC(=O)OC[C@@H]1OC[C@](OC(C)=O)(n2cnc3c2[nH]c(=O)[nH]c3=O)[C@@H]1OC(C)=O	ZINC000013410783	558532054	/nfs/dbraw/zinc/53/20/54/558532054.db2.gz	QCPGLBVLFUVAFB-KANYHAFZSA-N	0	0	410.339	-1.478	40	0		HAABRN
COC(=O)c1nocc1[C@@H]1[C@H](C(=O)OC)ON2O[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H]12	ZINC000013773518	558592124	/nfs/dbraw/zinc/59/21/24/558592124.db2.gz	KTRRMTBOKMJDHI-VWNXEWBOSA-N	0	0	414.323	-1.022	40	0		HAABRN
CCN(CC)C(=O)N[C@H]1[C@@H](N[N+](=O)[O-])N(S(C)(=O)=O)CN1S(C)(=O)=O	ZINC000014919933	558936579	/nfs/dbraw/zinc/93/65/79/558936579.db2.gz	FULTUMQLIOGUOY-BDAKNGLRSA-N	0	0	402.455	-2.034	40	0		HAABRN
CCN(CC)C(=O)N[C@@H]1[C@H](N[N+](=O)[O-])N(S(C)(=O)=O)CN1S(C)(=O)=O	ZINC000014919936	558935292	/nfs/dbraw/zinc/93/52/92/558935292.db2.gz	FULTUMQLIOGUOY-DTWKUNHWSA-N	0	0	402.455	-2.034	40	0		HAABRN
CCN(CC)C(=O)N[C@H]1[C@H](N[N+](=O)[O-])N(S(C)(=O)=O)CN1S(C)(=O)=O	ZINC000014919939	558935254	/nfs/dbraw/zinc/93/52/54/558935254.db2.gz	FULTUMQLIOGUOY-RKDXNWHRSA-N	0	0	402.455	-2.034	40	0		HAABRN
C[C@@H]1C(=O)O[C@@H]2[C@@H](O)[C@@]34[C@@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](O)C(=O)O[C@@H]6O[C@@]4(C(=O)O5)[C@]21O	ZINC000014952499	558681457	/nfs/dbraw/zinc/68/14/57/558681457.db2.gz	SQOJOAFXDQDRGF-MRFZWRSTSA-N	0	0	424.402	-1.370	40	0	endogenous,in-man	HAABRN
C[C@H]1C(=O)O[C@@H]2[C@@H](O)[C@@]34[C@@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](O)C(=O)O[C@@H]6O[C@@]4(C(=O)O5)[C@@]12O	ZINC000014952504	558681504	/nfs/dbraw/zinc/68/15/04/558681504.db2.gz	SQOJOAFXDQDRGF-DVFKWZLRSA-N	0	0	424.402	-1.370	40	0	endogenous,in-man	HAABRN
C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@@]34[C@@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](O)C(=O)O[C@@H]6O[C@@]4(C(=O)O5)[C@@]12O	ZINC000014952509	558681493	/nfs/dbraw/zinc/68/14/93/558681493.db2.gz	SQOJOAFXDQDRGF-IANWSILTSA-N	0	0	424.402	-1.370	40	0	endogenous,in-man	HAABRN
C[C@H]1C(=O)O[C@H]2[C@@H](O)[C@@]34[C@@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](O)C(=O)O[C@@H]6O[C@@]4(C(=O)O5)[C@@]12O	ZINC000014952512	558681424	/nfs/dbraw/zinc/68/14/24/558681424.db2.gz	SQOJOAFXDQDRGF-IZNQDZODSA-N	0	0	424.402	-1.370	40	0	endogenous,in-man	HAABRN
Nc1nc2c(nc(NOCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000015220816	568819338	/nfs/dbraw/zinc/81/93/38/568819338.db2.gz	BTCJLKIHUKUMAR-ADGXKJENSA-N	0	0	404.383	-1.143	40	0		HAABRN
COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCOCC3)N2C1	ZINC000015708262	291156890	/nfs/dbraw/zinc/15/68/90/291156890.db2.gz	UDIOPFVNBSRBLW-ZNMIVQPWSA-N	0	0	413.544	-1.323	40	0	biogenic,in-vitro	HAABRN
COCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)c4cccn4C)[C@@H]3C(=O)N2C1	ZINC000015708819	291156914	/nfs/dbraw/zinc/15/69/14/291156914.db2.gz	IMPAXMRNKAVJMH-GMZLATJGSA-N	0	0	403.439	-1.530	40	0	biogenic,in-vitro	HAABRN
CS(=O)(=O)N1CCN(C(=O)N2CCOCC2)C[C@H]1C(=O)N[C@H]1CCCNC1=O	ZINC000015709558	291157318	/nfs/dbraw/zinc/15/73/18/291157318.db2.gz	DQWXPASUSZVOEI-STQMWFEESA-N	0	0	417.488	-2.221	40	0	biogenic,in-vitro	HAABRN
CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O	ZINC000015721738	558749885	/nfs/dbraw/zinc/74/98/85/558749885.db2.gz	NFXHCWYPSBRYOI-KBPBESRZSA-N	0	0	404.431	-2.230	40	0		HAABRN
C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@@]34[C@H]5C[C@H](C(C)(C)C)[C@@]36[C@@H](O)C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O	ZINC000017654084	569317612	/nfs/dbraw/zinc/31/76/12/569317612.db2.gz	SQOJOAFXDQDRGF-XTSJDQFJSA-N	0	0	424.402	-1.370	40	0		HAABRN
C[C@@H]1CC(=O)N=C(SC(C(=O)N2CCN(C)CC2)C(=O)N2CCN(C)CC2)N1	ZINC000019142210	558846448	/nfs/dbraw/zinc/84/64/48/558846448.db2.gz	RJXINUAMOLQQSG-CYBMUJFWSA-N	0	0	410.544	-1.099	40	0		HAABRN
C[C@H]1CC(=O)N=C(SC(C(=O)N2CCN(C)CC2)C(=O)N2CCN(C)CC2)N1	ZINC000019142215	558846415	/nfs/dbraw/zinc/84/64/15/558846415.db2.gz	RJXINUAMOLQQSG-ZDUSSCGKSA-N	0	0	410.544	-1.099	40	0		HAABRN
COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCOCC2)cc1	ZINC000020464731	575366974	/nfs/dbraw/zinc/36/69/74/575366974.db2.gz	KLJGFSMATJDJLG-LTIDMASMSA-N	0	0	402.469	-1.205	40	0	biogenic,in-vitro	HAABRN
O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1)N1CCOCC1	ZINC000020465065	575367403	/nfs/dbraw/zinc/36/74/03/575367403.db2.gz	XXGLIWXUNJCRGU-LTIDMASMSA-N	0	0	422.486	-1.870	40	0	biogenic,in-vitro	HAABRN
COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(C)CC2)cc1	ZINC000020465143	575367397	/nfs/dbraw/zinc/36/73/97/575367397.db2.gz	MDYNNYIFPGLUQL-VSZNYVQBSA-N	0	0	415.512	-1.290	40	0	biogenic,in-vitro	HAABRN
CS(=O)(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1	ZINC000020465370	575368006	/nfs/dbraw/zinc/36/80/06/575368006.db2.gz	XVFWDUHMSANWPY-LTIDMASMSA-N	0	0	403.476	-1.014	40	0	biogenic,in-vitro	HAABRN
COc1ccccc1N1CCN([C@H]2[C@@H](CNS(C)(=O)=O)O[C@@H](CO)[C@H]2O)CC1	ZINC000020465530	575367981	/nfs/dbraw/zinc/36/79/81/575367981.db2.gz	SLGWDOMYAQWJOY-VSZNYVQBSA-N	0	0	415.512	-1.144	40	0	biogenic,in-vitro	HAABRN
O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1)N1CCOCC1	ZINC000020465598	575367948	/nfs/dbraw/zinc/36/79/48/575367948.db2.gz	YOKYZJHKONLYFD-KCITZHQASA-N	0	0	421.498	-1.265	40	0	biogenic,in-vitro	HAABRN
CN1C(=O)C[C@@H](C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O	ZINC000026267174	569030887	/nfs/dbraw/zinc/03/08/87/569030887.db2.gz	LQZAIAZUDWIVPM-TUAOUCFPSA-N	0	0	405.415	-2.146	40	0		HAABRN
O=C(Cc1ccccc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000026892568	558666520	/nfs/dbraw/zinc/66/65/20/558666520.db2.gz	IRSCBAKCFOLZNC-FSLVRNTJSA-N	0	0	401.379	-1.088	40	0		HAABRN
O=C(Cc1ccccc1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000026892572	569059935	/nfs/dbraw/zinc/05/99/35/569059935.db2.gz	IRSCBAKCFOLZNC-MJRMRKOOSA-N	0	0	401.379	-1.088	40	0		HAABRN
O=C(Cc1ccccc1)Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000026892577	558666522	/nfs/dbraw/zinc/66/65/22/558666522.db2.gz	IRSCBAKCFOLZNC-ADTUEAJISA-N	0	0	401.379	-1.088	40	0		HAABRN
O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(O)C=CCCC1=O	ZINC000031157210	291160367	/nfs/dbraw/zinc/16/03/67/291160367.db2.gz	CZDNLUMNELLDDD-ORRCJIOJSA-N	0	0	424.402	-1.441	40	0	biogenic,in-vitro	HAABRN
O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(O)C=CCCC1=O	ZINC000031157217	291160371	/nfs/dbraw/zinc/16/03/71/291160371.db2.gz	CZDNLUMNELLDDD-JAIJEDJZSA-N	0	0	424.402	-1.441	40	0	biogenic,in-vitro	HAABRN
CC(=O)Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(CO)cc(=O)c12	ZINC000031167042	1071332956	/nfs/dbraw/zinc/33/29/56/1071332956.db2.gz	QIMCRYYCUHMHMQ-IQZDNPOKSA-N	0	0	410.375	-1.405	40	0	biogenic,in-vitro	HAABRN
C[C@@H]1SC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O	ZINC000031361247	571315671	/nfs/dbraw/zinc/31/56/71/571315671.db2.gz	RSHMQGIMHQPMEB-SYEHKZFSSA-N	0	0	408.484	-1.467	40	0		HAABRN
Cc1cn(CCOCCOC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-])c(=O)[nH]c1=O	ZINC000031895129	558753288	/nfs/dbraw/zinc/75/32/88/558753288.db2.gz	FAKZIUCYEWOIKQ-LLVKDONJSA-N	0	0	414.419	-1.696	40	0		HAABRN
CN1C(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O	ZINC000032296163	569039425	/nfs/dbraw/zinc/03/94/25/569039425.db2.gz	LQZAIAZUDWIVPM-WOPDTQHZSA-N	0	0	405.415	-2.146	40	0		HAABRN
COC(=O)c1nocc1[C@H]1[C@@H]2[C@H](C(=O)OC)[C@H](C(=O)OC)ON2O[C@@H]1C(=O)OC	ZINC000033709804	568697710	/nfs/dbraw/zinc/69/77/10/568697710.db2.gz	KTRRMTBOKMJDHI-YOCAVLTLSA-N	0	0	414.323	-1.022	40	0		HAABRN
COC(=O)c1nocc1[C@H]1[C@@H](C(=O)OC)ON2O[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@H]12	ZINC000033709805	568697677	/nfs/dbraw/zinc/69/76/77/568697677.db2.gz	KTRRMTBOKMJDHI-XMFNGYQBSA-N	0	0	414.323	-1.022	40	0		HAABRN
C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3C[NH2+][C@@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12	ZINC000036584727	557849362	/nfs/dbraw/zinc/84/93/62/557849362.db2.gz	AVAACINZEOAHHE-FKUYFSDWSA-N	0	0	420.513	-1.603	40	0		HAABRN
C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3C[NH2+][C@@H](CNS(N)(=O)=O)C3)[C@H](C)[C@@H]12	ZINC000036584729	557849427	/nfs/dbraw/zinc/84/94/27/557849427.db2.gz	AVAACINZEOAHHE-JHMKVRFYSA-N	0	0	420.513	-1.603	40	0		HAABRN
C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3C[NH2+][C@@H](CNS(N)(=O)=O)C3)[C@@H](C)[C@@H]12	ZINC000036584731	557849433	/nfs/dbraw/zinc/84/94/33/557849433.db2.gz	AVAACINZEOAHHE-VDNGDJRNSA-N	0	0	420.513	-1.603	40	0		HAABRN
O=C(Cc1ccccc1)Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000037261760	558803839	/nfs/dbraw/zinc/80/38/39/558803839.db2.gz	IRSCBAKCFOLZNC-YYGKBEQOSA-N	0	0	401.379	-1.088	40	0		HAABRN
O=C(Cc1ccccc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000037261762	558803835	/nfs/dbraw/zinc/80/38/35/558803835.db2.gz	IRSCBAKCFOLZNC-NBCLGQJJSA-N	0	0	401.379	-1.088	40	0		HAABRN
O=S1(=O)C[C@@H]2NC(=S)N(CCN3C(=S)N[C@@H]4CS(=O)(=O)C[C@@H]43)[C@@H]2C1	ZINC000037531718	569283098	/nfs/dbraw/zinc/28/30/98/569283098.db2.gz	RJVVMMOVHJVTAJ-FIRGSJFUSA-N	0	0	410.568	-2.302	40	0		HAABRN
Nc1nc2c(c(=O)[nH]1)N[C@@H](NCCc1ccccc1)N2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000039939866	558822697	/nfs/dbraw/zinc/82/26/97/558822697.db2.gz	GINXPQLMJCCZKD-YRHKEVNRSA-N	0	0	404.427	-1.861	40	0	biogenic,in-vitro	HAABRN
[NH3+][C@@H](CSCC[C@@H]1NC(=O)[C@H](CCSC[C@H]([NH3+])C(=O)[O-])NC1=O)C(=O)[O-]	ZINC000044699193	527335107	/nfs/dbraw/zinc/33/51/07/527335107.db2.gz	UOYAHDLVIBDYQT-XKNYDFJKSA-N	0	0	408.502	-1.960	40	0	in-vitro	HAABRN
COc1c(O)c2ccc(=O)oc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000049180912	291157316	/nfs/dbraw/zinc/15/73/16/291157316.db2.gz	KDWWYRPEBULRGU-KIZWGXMFSA-N	0	0	400.336	-1.306	40	0	biogenic,in-vitro	HAABRN
Cn1c(N)c(C(c2ccccc2O)c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O	ZINC000057477981	1072727867	/nfs/dbraw/zinc/72/78/67/1072727867.db2.gz	IJBSYUFDSPJUTK-UHFFFAOYSA-N	0	0	414.422	-1.468	40	0		HAABRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](OC)C[C@H]12	ZINC000058519820	291154502	/nfs/dbraw/zinc/15/45/02/291154502.db2.gz	IZODPOCIKVLNIL-ZMBMZZJNSA-N	0	0	420.411	-1.770	40	0	biogenic,in-vitro	HAABRN
C[C@@H]1[C@H]2C[NH+]=C3N[C@@H]([C@@H](O)c4cc(=O)[nH]c(=O)[nH]4)C[C@@H](C[C@@H]1OS(=O)(=O)[O-])N32	ZINC000061958532	569386444	/nfs/dbraw/zinc/38/64/44/569386444.db2.gz	LHJPHMKIGRLKDR-VDPNAHCISA-N	0	0	415.428	-1.905	40	0	in-vitro	HAABRN
CCCCCC(=O)O[C@@H]1[C@@H](COC(C)=O)O[C@@H](OC[C@H](O)[C@H](O)CO)[C@@H](O)[C@H]1O	ZINC000067913941	291153632	/nfs/dbraw/zinc/15/36/32/291153632.db2.gz	BHPCCHVIWJGPMD-AUPVCWRJSA-N	0	0	424.443	-1.781	40	0	biogenic,in-vitro	HAABRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)OC(=O)C[C@H]12	ZINC000072320407	560078064	/nfs/dbraw/zinc/07/80/64/560078064.db2.gz	QZCJFXSHMSZCLH-QAPDQXECSA-N	0	0	404.368	-2.216	40	0	biogenic,in-vitro	HAABRN
O=C(Cc1ccccc1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000082027098	559035953	/nfs/dbraw/zinc/03/59/53/559035953.db2.gz	IRSCBAKCFOLZNC-KEAXFYSCSA-N	0	0	401.379	-1.088	40	0		HAABRN
O=C(Cc1ccccc1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000082027099	569402934	/nfs/dbraw/zinc/40/29/34/569402934.db2.gz	IRSCBAKCFOLZNC-GRHWWUNPSA-N	0	0	401.379	-1.088	40	0		HAABRN
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H](C)O[C@@H](O)C[C@@H]12	ZINC000085530909	291155949	/nfs/dbraw/zinc/15/59/49/291155949.db2.gz	YTZSBJLNMIQROD-NSEVSJITSA-N	0	0	406.384	-2.424	40	0	biogenic,in-vitro	HAABRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@H](OC)C[C@H]12	ZINC000095575487	291154500	/nfs/dbraw/zinc/15/45/00/291154500.db2.gz	IZODPOCIKVLNIL-BJTCBHOJSA-N	0	0	420.411	-1.770	40	0	biogenic,in-vitro	HAABRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)O[C@@H](OC)C[C@H]12	ZINC000096111497	291154995	/nfs/dbraw/zinc/15/49/95/291154995.db2.gz	IZODPOCIKVLNIL-VASQKDCNSA-N	0	0	420.411	-1.770	40	0	biogenic,in-vitro	HAABRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)O[C@H](OC)C[C@H]12	ZINC000096111498	291154999	/nfs/dbraw/zinc/15/49/99/291154999.db2.gz	IZODPOCIKVLNIL-MCYUWLEMSA-N	0	0	420.411	-1.770	40	0	biogenic,in-vitro	HAABRN
CCN1c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCn2c3c(nc21)n(C)c(=O)[nH]c3=O	ZINC000096306435	559109251	/nfs/dbraw/zinc/10/92/51/559109251.db2.gz	QQEXSPRFODPCPA-UHFFFAOYSA-N	0	0	413.398	-1.278	40	0		HAABRN
CN1C(=O)C[C@H](C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O	ZINC000097975972	569128838	/nfs/dbraw/zinc/12/88/38/569128838.db2.gz	LQZAIAZUDWIVPM-UTUOFQBUSA-N	0	0	405.415	-2.146	40	0		HAABRN
C[C@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O	ZINC000100037807	559129110	/nfs/dbraw/zinc/12/91/10/559129110.db2.gz	LMEHVEUFNRJAAV-XJICZFKASA-N	0	0	424.402	-1.370	40	0		HAABRN
C[C@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@H]3OC(=O)[C@H](O)[C@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O	ZINC000100037814	559129084	/nfs/dbraw/zinc/12/90/84/559129084.db2.gz	LMEHVEUFNRJAAV-BSEUMURZSA-N	0	0	424.402	-1.370	40	0		HAABRN
CC(C)(C)[C@@H]1[C@@H](O)[C@H]2CC(=O)[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@]51[C@@]23[C@H](O)[C@@H]1OC(=O)[C@@H](O)[C@@H]14	ZINC000100038724	1072790901	/nfs/dbraw/zinc/79/09/01/1072790901.db2.gz	BBHHZOBHLMPYGI-IGHGRUHCSA-N	0	0	424.402	-2.125	40	0		HAABRN
COC(=O)c1nocc1[C@@H]1[C@@H]2[C@H](C(=O)OC)[C@H](C(=O)OC)ON2O[C@@H]1C(=O)OC	ZINC000100715484	560726148	/nfs/dbraw/zinc/72/61/48/560726148.db2.gz	KTRRMTBOKMJDHI-QRIQYOGLSA-N	0	0	414.323	-1.022	40	0		HAABRN
Nc1nc2c(nc(I)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000103184581	560839949	/nfs/dbraw/zinc/83/99/49/560839949.db2.gz	PBEHMRJESXYIKX-UMMCILCDSA-N	0	0	409.140	-2.082	40	0		HAABRN
C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O	ZINC000105692605	290712134	/nfs/dbraw/zinc/71/21/34/290712134.db2.gz	LMEHVEUFNRJAAV-WJHVHIKBSA-N	0	0	424.402	-1.370	40	0	biogenic,in-vitro	HAABRN
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H]1C[C@H](O)O[C@H]2C	ZINC000138217951	290703918	/nfs/dbraw/zinc/70/39/18/290703918.db2.gz	YTZSBJLNMIQROD-KQXVCWNQSA-N	0	0	406.384	-2.424	40	0	biogenic,in-vitro	HAABRN
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12	ZINC000140741495	291155955	/nfs/dbraw/zinc/15/59/55/291155955.db2.gz	YTZSBJLNMIQROD-CYJZOPNOSA-N	0	0	406.384	-2.424	40	0	biogenic,in-vitro	HAABRN
Nc1nc2c(nc(I)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000167183039	559270397	/nfs/dbraw/zinc/27/03/97/559270397.db2.gz	PBEHMRJESXYIKX-SAFLGMAISA-N	0	0	409.140	-2.082	40	0		HAABRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCN2CCCC2=O)[C@@H](O)[C@H]1O	ZINC000199375932	569355478	/nfs/dbraw/zinc/35/54/78/569355478.db2.gz	IYRSQBUDJMEEIR-PFHKOEEOSA-N	0	0	405.415	-1.844	40	0		HAABRN
NS(=O)(=O)c1ccc(CNC(=O)COC(=O)CCn2ccc(=O)[nH]c2=O)cc1	ZINC000223809622	568559619	/nfs/dbraw/zinc/55/96/19/568559619.db2.gz	ARERDHKUUUMSSQ-UHFFFAOYSA-N	0	0	410.408	-1.566	40	0		HAABRN
COCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O	ZINC000225379814	291156879	/nfs/dbraw/zinc/15/68/79/291156879.db2.gz	WXZICQSFCXLXOK-ZJVPAZETSA-N	0	0	411.459	-1.342	40	0	biogenic,in-vitro	HAABRN
COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CCN(C(C)=O)CC3)C2)C1=O	ZINC000225387068	291156245	/nfs/dbraw/zinc/15/62/45/291156245.db2.gz	UFAOOAHXWWTKFG-CABCVRRESA-N	0	0	408.455	-1.971	40	0	biogenic,in-vitro	HAABRN
CC(C)C(=O)N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O	ZINC000225498661	291152908	/nfs/dbraw/zinc/15/29/08/291152908.db2.gz	OVABDVAACOIYJV-MIGQKNRLSA-N	0	0	415.516	-1.609	40	0	biogenic,in-vitro	HAABRN
COCC(=O)N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O	ZINC000225498709	291156863	/nfs/dbraw/zinc/15/68/63/291156863.db2.gz	UWRPZULVXGRPTQ-CUBALJKWSA-N	0	0	417.488	-2.619	40	0	biogenic,in-vitro	HAABRN
Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)N4CCOCC4)[C@@H](O)[C@H]3O2)cn1	ZINC000225517676	291159666	/nfs/dbraw/zinc/15/96/66/291159666.db2.gz	CGZPXYMUZQXMPB-GRLWTPEZSA-N	0	0	423.470	-1.246	40	0	biogenic,in-vitro	HAABRN
COCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cnn(C)c3)O[C@@H]2[C@@H]1O	ZINC000225517888	291156922	/nfs/dbraw/zinc/15/69/22/291156922.db2.gz	MHYBNCMAJFEWDY-SZVRAQGESA-N	0	0	411.459	-1.342	40	0	biogenic,in-vitro	HAABRN
O=S1(=O)C[C@H]2[C@@H](C1)NC(=S)N2CCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000225701203	568779332	/nfs/dbraw/zinc/77/93/32/568779332.db2.gz	RJVVMMOVHJVTAJ-KYXWUPHJSA-N	0	0	410.568	-2.302	40	0		HAABRN
O=S1(=O)C[C@@H]2NC(=S)N(CCN3C(=S)N[C@@H]4CS(=O)(=O)C[C@@H]43)[C@H]2C1	ZINC000242648901	568968806	/nfs/dbraw/zinc/96/88/06/568968806.db2.gz	RJVVMMOVHJVTAJ-JXUBOQSCSA-N	0	0	410.568	-2.302	40	0		HAABRN
O=C1[C@H]2[C@@H](C(=O)N1n1cnnc1)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(n3cnnc3)C(=O)[C@@H]12	ZINC000245231982	527118684	/nfs/dbraw/zinc/11/86/84/527118684.db2.gz	NNDVKFDKRSJNOX-CGSVVGKJSA-N	0	0	406.362	-1.894	40	0		HAABRN
O=C1[C@H]2[C@H]3[C@@H]([C@@H]2C(=O)N1n1cnnc1)[C@H]1C=C[C@@H]3[C@H]2C(=O)N(n3cnnc3)C(=O)[C@H]21	ZINC000245231984	527119354	/nfs/dbraw/zinc/11/93/54/527119354.db2.gz	NNDVKFDKRSJNOX-MCBBMSHZSA-N	0	0	406.362	-1.894	40	0		HAABRN
O=C1[C@@H]2[C@H]3[C@@H]([C@@H]2C(=O)N1n1cnnc1)[C@H]1C=C[C@@H]3[C@H]2C(=O)N(n3cnnc3)C(=O)[C@H]21	ZINC000245231985	527112616	/nfs/dbraw/zinc/11/26/16/527112616.db2.gz	NNDVKFDKRSJNOX-RBPFXPOJSA-N	0	0	406.362	-1.894	40	0		HAABRN
C[C@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O	ZINC000252286815	569016829	/nfs/dbraw/zinc/01/68/29/569016829.db2.gz	LMEHVEUFNRJAAV-GSTNHVAFSA-N	0	0	424.402	-1.370	40	0		HAABRN
C[C@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O	ZINC000252286817	569016796	/nfs/dbraw/zinc/01/67/96/569016796.db2.gz	LMEHVEUFNRJAAV-VBQFEPMESA-N	0	0	424.402	-1.370	40	0		HAABRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)O[C@H](O)C[C@H]12	ZINC000252509721	291154997	/nfs/dbraw/zinc/15/49/97/291154997.db2.gz	YTZSBJLNMIQROD-CDBZGLGASA-N	0	0	406.384	-2.424	40	0	biogenic,in-vitro	HAABRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)O[C@@H](O)C[C@H]12	ZINC000252509722	291154996	/nfs/dbraw/zinc/15/49/96/291154996.db2.gz	YTZSBJLNMIQROD-GFSWRLKGSA-N	0	0	406.384	-2.424	40	0	biogenic,in-vitro	HAABRN
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C)CC(=O)[C@]12O	ZINC000253534211	291155947	/nfs/dbraw/zinc/15/59/47/291155947.db2.gz	PRZVXHGUJJPSME-JWPFVMNASA-N	0	0	404.368	-2.828	40	0	biogenic,in-vitro	HAABRN
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@@]12O	ZINC000253534212	291155502	/nfs/dbraw/zinc/15/55/02/291155502.db2.gz	PRZVXHGUJJPSME-NPCYJIRLSA-N	0	0	404.368	-2.828	40	0	biogenic,in-vitro	HAABRN
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C)CC(=O)[C@@]12O	ZINC000253534213	291155945	/nfs/dbraw/zinc/15/59/45/291155945.db2.gz	PRZVXHGUJJPSME-RPNPODRRSA-N	0	0	404.368	-2.828	40	0	biogenic,in-vitro	HAABRN
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@]12O	ZINC000253534214	291155503	/nfs/dbraw/zinc/15/55/03/291155503.db2.gz	PRZVXHGUJJPSME-SZIRRKJMSA-N	0	0	404.368	-2.828	40	0	biogenic,in-vitro	HAABRN
Nc1nc2c(c(=O)[nH]1)N[C@H](NCCc1ccccc1)N2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000254526807	560041439	/nfs/dbraw/zinc/04/14/39/560041439.db2.gz	GINXPQLMJCCZKD-SGQXMLLWSA-N	0	0	404.427	-1.449	40	0	biogenic,in-vitro	HAABRN
Nc1nc2c(c(=O)[nH]1)N[C@H](NCCc1ccccc1)N2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000254526808	560041452	/nfs/dbraw/zinc/04/14/52/560041452.db2.gz	GINXPQLMJCCZKD-YTRBQIAMSA-N	0	0	404.427	-1.449	40	0	biogenic,in-vitro	HAABRN
Nc1nc2c(c(=O)[nH]1)N[C@@H](NCCc1ccccc1)N2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000254526809	560041431	/nfs/dbraw/zinc/04/14/31/560041431.db2.gz	GINXPQLMJCCZKD-ZGWZXYFRSA-N	0	0	404.427	-1.449	40	0	biogenic,in-vitro	HAABRN
Nc1nc2c(c(=O)[nH]1)N[C@@H](NCCc1ccccc1)N2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000254526810	560041482	/nfs/dbraw/zinc/04/14/82/560041482.db2.gz	GINXPQLMJCCZKD-ZPGJDBJZSA-N	0	0	404.427	-1.449	40	0	biogenic,in-vitro	HAABRN
Cc1cn([C@@H]2CN(C(=O)CCn3cnc4c(cnn4C)c3=O)C[C@H]2O)c(=O)[nH]c1=O	ZINC000257209739	568779011	/nfs/dbraw/zinc/77/90/11/568779011.db2.gz	BRSCCBRPWVVNLI-CHWSQXEVSA-N	0	0	415.410	-1.465	40	0		HAABRN
CC1(C)S[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N2[C@@H]1C(=O)NCCc1ccccc1	ZINC000257214675	568780493	/nfs/dbraw/zinc/78/04/93/568780493.db2.gz	CMZNNUPTTMGQPP-UXQYSKBDSA-N	0	0	410.492	-1.149	40	0		HAABRN
C[C@]1(O)C[C@@H](O)CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C[C@@H]1n1cnc2c1ncnc2N	ZINC000257219903	568782094	/nfs/dbraw/zinc/78/20/94/568782094.db2.gz	DISXRDXOMFUDIE-GKQUOAKQSA-N	0	0	407.431	-1.514	40	0		HAABRN
Cc1cn([C@@H]2CN(C(=O)CCNC(=O)c3cncc(O)c3)C[C@H]2O)c(=O)[nH]c1=O	ZINC000257220322	568782015	/nfs/dbraw/zinc/78/20/15/568782015.db2.gz	DKJSNURFSIOLNM-ZIAGYGMSSA-N	0	0	403.395	-1.078	40	0		HAABRN
O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CS[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N12	ZINC000257226992	568784019	/nfs/dbraw/zinc/78/40/19/568784019.db2.gz	FNDGYCKNJLDYKJ-LRUNOYCJSA-N	0	0	421.475	-1.446	40	0		HAABRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000257249507	568790146	/nfs/dbraw/zinc/79/01/46/568790146.db2.gz	JIRRKOIYXCIEHU-NRMQNWBOSA-N	0	0	409.403	-2.274	40	0		HAABRN
Nc1nc2c(ncn2[C@@H]2O[C@H](C(=O)NCCCn3cccn3)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000257270983	568795735	/nfs/dbraw/zinc/79/57/35/568795735.db2.gz	MWKKEXIXFYXVLQ-BQVMBELUSA-N	0	0	404.387	-1.864	40	0		HAABRN
Cc1cn([C@@H]2CN(C(=O)CNc3ncnc4c3cnn4C)C[C@H]2O)c(=O)[nH]c1=O	ZINC000257304099	568805758	/nfs/dbraw/zinc/80/57/58/568805758.db2.gz	SKBOIPRHLIBNEB-VXGBXAGGSA-N	0	0	400.399	-1.210	40	0		HAABRN
C[C@]1(O)CC2(CCN(C(=O)[C@@H]([NH3+])CC(=O)[O-])CC2)OC[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000257336185	568815050	/nfs/dbraw/zinc/81/50/50/568815050.db2.gz	YNMIRHNMAZMJAJ-PRXAMGSTSA-N	0	0	410.427	-1.176	40	0		HAABRN
C[C@@H]1SC[C@H](C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O	ZINC000271778083	571314420	/nfs/dbraw/zinc/31/44/20/571314420.db2.gz	RSHMQGIMHQPMEB-SQNXGDPESA-N	0	0	408.484	-1.467	40	0		HAABRN
C[C@@H]1SC[C@H](C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(N)=O)NC1=O	ZINC000271778088	571314515	/nfs/dbraw/zinc/31/45/15/571314515.db2.gz	RSHMQGIMHQPMEB-WKSBVSIWSA-N	0	0	408.484	-1.467	40	0		HAABRN
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](O)C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O	ZINC000299888663	568877069	/nfs/dbraw/zinc/87/70/69/568877069.db2.gz	SQOJOAFXDQDRGF-ZZUNXHJSSA-N	0	0	424.402	-1.370	40	0		HAABRN
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@H](O)C[C@H]12	ZINC000514287731	560036017	/nfs/dbraw/zinc/03/60/17/560036017.db2.gz	YTZSBJLNMIQROD-HZZRSKHPSA-N	0	0	406.384	-2.424	40	0	biogenic,in-vitro	HAABRN
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H]1C[C@@H](O)O[C@H]2C	ZINC000514287732	560035967	/nfs/dbraw/zinc/03/59/67/560035967.db2.gz	YTZSBJLNMIQROD-RKSBNYEJSA-N	0	0	406.384	-2.424	40	0	biogenic,in-vitro	HAABRN
CC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)CCNC(C)=O)C[C@H]1C[C@@H](O)CN12	ZINC000514289863	560031173	/nfs/dbraw/zinc/03/11/73/560031173.db2.gz	PJYFAZMPWGASIC-HZPDHXFCSA-N	0	0	409.487	-2.103	40	0	biogenic,in-vitro	HAABRN
CC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)CCNC(C)=O)C[C@@H]1C[C@@H](O)CN12	ZINC000514289867	560031151	/nfs/dbraw/zinc/03/11/51/560031151.db2.gz	PJYFAZMPWGASIC-JKSUJKDBSA-N	0	0	409.487	-2.103	40	0	biogenic,in-vitro	HAABRN
CC(=O)NCc1ccc(S(=O)(=O)N([C@@H]2CS(=O)(=O)C[C@@H]2O)N(C)C)cc1	ZINC000575420247	569025946	/nfs/dbraw/zinc/02/59/46/569025946.db2.gz	BFAXLUAEBUXRRW-CABCVRRESA-N	0	0	405.498	-1.052	40	0		HAABRN
CC(=O)NCc1ccc(S(=O)(=O)N([C@H]2CS(=O)(=O)C[C@@H]2O)N(C)C)cc1	ZINC000575420250	569025917	/nfs/dbraw/zinc/02/59/17/569025917.db2.gz	BFAXLUAEBUXRRW-GJZGRUSLSA-N	0	0	405.498	-1.052	40	0		HAABRN
CC(=O)NCc1ccc(S(=O)(=O)N([C@@H]2CS(=O)(=O)C[C@H]2O)N(C)C)cc1	ZINC000575420252	569025890	/nfs/dbraw/zinc/02/58/90/569025890.db2.gz	BFAXLUAEBUXRRW-HUUCEWRRSA-N	0	0	405.498	-1.052	40	0		HAABRN
CC(=O)NCc1ccc(S(=O)(=O)N([C@H]2CS(=O)(=O)C[C@H]2O)N(C)C)cc1	ZINC000575420254	569025947	/nfs/dbraw/zinc/02/59/47/569025947.db2.gz	BFAXLUAEBUXRRW-LSDHHAIUSA-N	0	0	405.498	-1.052	40	0		HAABRN
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COc1ccc(S(=O)(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O	ZINC000575424585	569026751	/nfs/dbraw/zinc/02/67/51/569026751.db2.gz	BMUOCVWFVHCRQD-KBPBESRZSA-N	0	0	422.481	-1.206	40	0		HAABRN
COc1ccc(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O	ZINC000575424591	569026711	/nfs/dbraw/zinc/02/67/11/569026711.db2.gz	BMUOCVWFVHCRQD-KGLIPLIRSA-N	0	0	422.481	-1.206	40	0		HAABRN
COc1ccc(S(=O)(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O	ZINC000575424592	569026749	/nfs/dbraw/zinc/02/67/49/569026749.db2.gz	BMUOCVWFVHCRQD-UONOGXRCSA-N	0	0	422.481	-1.206	40	0		HAABRN
COc1ccc(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O	ZINC000575424593	569026714	/nfs/dbraw/zinc/02/67/14/569026714.db2.gz	BMUOCVWFVHCRQD-ZIAGYGMSSA-N	0	0	422.481	-1.206	40	0		HAABRN
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COc1ccc(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O	ZINC000575425443	569026926	/nfs/dbraw/zinc/02/69/26/569026926.db2.gz	DYLURQZDGWTRJE-UONOGXRCSA-N	0	0	421.497	-1.321	40	0		HAABRN
COc1ccc(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O	ZINC000575425444	569026900	/nfs/dbraw/zinc/02/69/00/569026900.db2.gz	DYLURQZDGWTRJE-ZIAGYGMSSA-N	0	0	421.497	-1.321	40	0		HAABRN
COc1ccc(NC(C)=O)cc1S(=O)(=O)NCCN[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000575425823	569027002	/nfs/dbraw/zinc/02/70/02/569027002.db2.gz	XQDLXTPUTULFBL-CHWSQXEVSA-N	0	0	421.497	-1.321	40	0		HAABRN
COc1ccc(NC(C)=O)cc1S(=O)(=O)NCCN[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575425824	569026981	/nfs/dbraw/zinc/02/69/81/569026981.db2.gz	XQDLXTPUTULFBL-OLZOCXBDSA-N	0	0	421.497	-1.321	40	0		HAABRN
COc1ccc(NC(C)=O)cc1S(=O)(=O)NCCN[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000575425825	569026962	/nfs/dbraw/zinc/02/69/62/569026962.db2.gz	XQDLXTPUTULFBL-QWHCGFSZSA-N	0	0	421.497	-1.321	40	0		HAABRN
COc1ccc(NC(C)=O)cc1S(=O)(=O)NCCN[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575425826	569026994	/nfs/dbraw/zinc/02/69/94/569026994.db2.gz	XQDLXTPUTULFBL-STQMWFEESA-N	0	0	421.497	-1.321	40	0		HAABRN
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCO)[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000575426274	569027054	/nfs/dbraw/zinc/02/70/54/569027054.db2.gz	QCFRAFGEERMPGW-CHWSQXEVSA-N	0	0	422.481	-1.206	40	0		HAABRN
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCO)[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575426275	569027006	/nfs/dbraw/zinc/02/70/06/569027006.db2.gz	QCFRAFGEERMPGW-OLZOCXBDSA-N	0	0	422.481	-1.206	40	0		HAABRN
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCO)[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000575426276	569027013	/nfs/dbraw/zinc/02/70/13/569027013.db2.gz	QCFRAFGEERMPGW-QWHCGFSZSA-N	0	0	422.481	-1.206	40	0		HAABRN
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCO)[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575426277	569027055	/nfs/dbraw/zinc/02/70/55/569027055.db2.gz	QCFRAFGEERMPGW-STQMWFEESA-N	0	0	422.481	-1.206	40	0		HAABRN
C[C@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@H]3OC(=O)[C@H](O)[C@]34[C@@H](C(C)(C)C)[C@@H]5O)[C@]12O	ZINC000584567098	569048248	/nfs/dbraw/zinc/04/82/48/569048248.db2.gz	LMEHVEUFNRJAAV-QRZUNLMMSA-N	0	0	424.402	-1.370	40	0		HAABRN
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H](C)O[C@H](O)C[C@@H]12	ZINC000584578933	569048663	/nfs/dbraw/zinc/04/86/63/569048663.db2.gz	YTZSBJLNMIQROD-JGFHAJGBSA-N	0	0	406.384	-2.424	40	0		HAABRN
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H](C)O[C@@H](O)C[C@@H]12	ZINC000584578934	569048705	/nfs/dbraw/zinc/04/87/05/569048705.db2.gz	YTZSBJLNMIQROD-ZBIKZYOPSA-N	0	0	406.384	-2.424	40	0		HAABRN
Cc1ccn(CCC(=O)NC[C@@H]2O[C@H](C(=O)N3CCOCC3)[C@H](O)[C@H](O)[C@H]2O)n1	ZINC000585283744	559120763	/nfs/dbraw/zinc/12/07/63/559120763.db2.gz	CGAGEZBCBHCEAG-RDDKANTKSA-N	0	0	412.443	-2.593	40	0		HAABRN
Cc1cc(C)n(CC(=O)NC[C@@H]2O[C@H](C(=O)N3CCOCC3)[C@H](O)[C@H](O)[C@H]2O)n1	ZINC000585285577	559121547	/nfs/dbraw/zinc/12/15/47/559121547.db2.gz	KZRNTTPWXGZLFA-RDDKANTKSA-N	0	0	412.443	-2.675	40	0		HAABRN
C[C@@]1(O)CC2(CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)OC[C@H]1n1ccc(N)nc1=O	ZINC000585285667	559121745	/nfs/dbraw/zinc/12/17/45/559121745.db2.gz	LNSXMEPUPWXCAN-XWCIJXRUSA-N	0	0	409.443	-1.056	40	0		HAABRN
C[C@]1(O)COC2(CCN(C(=O)[C@H](N)CC(N)=O)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000585290262	559122842	/nfs/dbraw/zinc/12/28/42/559122842.db2.gz	AMENMVJLLMHICF-PEBVRCNWSA-N	0	0	409.443	-1.775	40	0		HAABRN
CS(=O)(=O)N1CCN(C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1	ZINC000585290907	559123547	/nfs/dbraw/zinc/12/35/47/559123547.db2.gz	HDUJOXXTRNNVDR-CVEARBPZSA-N	0	0	419.525	-1.640	40	0		HAABRN
CC(C)NC(=O)NC[C@H]1O[C@@H]2C[C@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O	ZINC000604381722	568489276	/nfs/dbraw/zinc/48/92/76/568489276.db2.gz	LNLUSVBOSBSQIQ-DFMBRWPFSA-N	0	0	419.500	-1.373	40	0	biogenic,in-vitro	HAABRN
CCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O	ZINC000604381775	568489272	/nfs/dbraw/zinc/48/92/72/568489272.db2.gz	NXFAMUJIFSZJRY-HGYYMRRCSA-N	0	0	419.500	-1.372	40	0	biogenic,in-vitro	HAABRN
NC1(N)N=C2C(=NCN2[C@H]2C[C@H](O)[C@@H](CO)O2)[C@@](O)(I)N1	ZINC000604940269	568869570	/nfs/dbraw/zinc/86/95/70/568869570.db2.gz	UNSJPCAXWWLWNJ-BKIHBWCSSA-N	0	0	412.188	-3.220	40	0		HAABRN
NC1(N)N=C2C(=NCN2[C@H]2C[C@H](O)[C@@H](CO)O2)[C@](O)(I)N1	ZINC000604940270	568869479	/nfs/dbraw/zinc/86/94/79/568869479.db2.gz	UNSJPCAXWWLWNJ-VODXULPGSA-N	0	0	412.188	-3.220	40	0		HAABRN
C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O	ZINC001529054599	1072575593	/nfs/dbraw/zinc/57/55/93/1072575593.db2.gz	LMEHVEUFNRJAAV-MPLWMBQRSA-N	0	0	424.402	-1.370	40	0		HAABRN
COC(=O)[C@]1(OCc2ccccc2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	ZINC001569985892	1072630127	/nfs/dbraw/zinc/63/01/27/1072630127.db2.gz	RBYASKWXZPHFPT-DPIHELBLSA-N	0	0	413.423	-1.559	40	0		HAABRN