smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH2+][C@@H](CC(C)C)C(=O)N[C@H]1C[C@@](O)(C(=O)N[C@H]2CCCNC2=O)C[C@@H](O)[C@@H]1O	ZINC000003840198	291154182	/nfs/dbraw/zinc/15/41/82/291154182.db2.gz	HSRXTLYHFFEAGQ-JLQBOQESSA-N	1	0	414.503	-2.253	40	0	biogenic,in-vitro	HAABRO
CN(CC[C@H]([NH3+])CC(=O)N[C@@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-])C(N)=[NH2+]	ZINC000003869446	560190539	/nfs/dbraw/zinc/19/05/39/560190539.db2.gz	CXNPLSGKWMLZPZ-PJQZNRQZSA-N	1	0	422.446	-2.219	40	0	in-vitro	HAABRO
CN(CC[C@@H]([NH3+])CC(=O)N[C@@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-])C(N)=[NH2+]	ZINC000003869447	560190495	/nfs/dbraw/zinc/19/04/95/560190495.db2.gz	CXNPLSGKWMLZPZ-MHWZDGSBSA-N	1	0	422.446	-2.219	40	0	in-vitro	HAABRO
C[NH2+]CC(=O)N[C@@H]1C=C(C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)C[C@@H](O)[C@@H]1O	ZINC000004200821	291154018	/nfs/dbraw/zinc/15/40/18/291154018.db2.gz	YURPSRDSEMNJQZ-SBFPOUOMSA-N	1	0	406.461	-3.853	40	0	biogenic,in-vitro	HAABRO
Cn1c2ncn(CCC[NH2+][C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O[N+](=O)[O-])c2c(=O)n(C)c1=O	ZINC000004217526	557529679	/nfs/dbraw/zinc/52/96/79/557529679.db2.gz	XTEGRRHNMFDROI-YRRQLQLVSA-N	1	0	410.387	-1.844	40	0	in-man	HAABRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004217552	557529684	/nfs/dbraw/zinc/52/96/84/557529684.db2.gz	MJINRRBEMOLJAK-DCAQKATOSA-N	1	0	417.467	-2.765	40	0	in-man	HAABRO
C[NH2+][C@@H](C)C(=O)N[C@@H]1C=C(C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)C[C@@H](O)[C@@H]1O	ZINC000004221596	291154203	/nfs/dbraw/zinc/15/42/03/291154203.db2.gz	XLMIPWIQEYMKPI-BQSNPHCVSA-N	1	0	420.488	-3.464	40	0	biogenic,in-vitro	HAABRO
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccccc2)[C@H]1O	ZINC000004824413	557603306	/nfs/dbraw/zinc/60/33/06/557603306.db2.gz	OEXKSCAXIHSIHU-ZLVSVIJZSA-N	1	0	413.438	-1.286	40	0		HAABRO
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@H]([NH3+])Cc2ccccc2)[C@H]1O	ZINC000004824417	557603240	/nfs/dbraw/zinc/60/32/40/557603240.db2.gz	OEXKSCAXIHSIHU-CSLYDXDRSA-N	1	0	413.438	-1.286	40	0		HAABRO
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccccc2)[C@H]1O	ZINC000004824420	557603279	/nfs/dbraw/zinc/60/32/79/557603279.db2.gz	OEXKSCAXIHSIHU-ZNKWTUBNSA-N	1	0	413.438	-1.286	40	0		HAABRO
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](NC(=O)[C@H]([NH3+])Cc2ccccc2)[C@H]1O	ZINC000004824422	557603228	/nfs/dbraw/zinc/60/32/28/557603228.db2.gz	OEXKSCAXIHSIHU-GZXOXEMDSA-N	1	0	413.438	-1.286	40	0		HAABRO
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000004899799	557611505	/nfs/dbraw/zinc/61/15/05/557611505.db2.gz	CJEHCEOXPLASCK-MEYUZBJRSA-N	1	0	410.471	-1.174	40	0		HAABRO
C[C@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000005462364	557655076	/nfs/dbraw/zinc/65/50/76/557655076.db2.gz	CJEHCEOXPLASCK-DDWPSWQVSA-N	1	0	410.471	-1.174	40	0		HAABRO
C[C@H](O)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000005462369	557655059	/nfs/dbraw/zinc/65/50/59/557655059.db2.gz	CJEHCEOXPLASCK-VCOSZWKGSA-N	1	0	410.471	-1.174	40	0		HAABRO
C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000005462371	557655119	/nfs/dbraw/zinc/65/51/19/557655119.db2.gz	CJEHCEOXPLASCK-IPOQPSJVSA-N	1	0	410.471	-1.174	40	0		HAABRO
CN(C)CC(C[NH+](C)C)C(=O)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000005567663	557662432	/nfs/dbraw/zinc/66/24/32/557662432.db2.gz	YYLBBPJPSCIBAH-FKICDVMDSA-N	1	0	412.483	-1.213	40	0		HAABRO
CN(C)CC(C[NH+](C)C)C(=O)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000005567665	557662351	/nfs/dbraw/zinc/66/23/51/557662351.db2.gz	YYLBBPJPSCIBAH-CJSSEVFESA-N	1	0	412.483	-1.213	40	0		HAABRO
C[NH+](C)CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O	ZINC000008643757	291154016	/nfs/dbraw/zinc/15/40/16/291154016.db2.gz	NQNUNWPGWYQRPV-HDEZJCGLSA-N	1	0	401.485	-1.478	40	0	biogenic,in-vitro	HAABRO
Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)NCC[NH+](C)C)[C@H](O)[C@@H]2O)cc1	ZINC000012603856	291159655	/nfs/dbraw/zinc/15/96/55/291159655.db2.gz	KCTFCXXEMWLEFG-CIRFHOKZSA-N	1	0	415.512	-1.170	40	0	biogenic,in-vitro	HAABRO
CC(C)[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC1	ZINC000016028941	569345044	/nfs/dbraw/zinc/34/50/44/569345044.db2.gz	MXUWOPKTHSKITL-ADGXKJENSA-N	1	0	409.447	-2.156	40	0		HAABRO
CN1C(=O)C(=O)N(CCCN2CC[NH+](CCCN3C(=O)C(=O)N(C)C3=O)CC2)C1=O	ZINC000019364722	558876876	/nfs/dbraw/zinc/87/68/76/558876876.db2.gz	PQEHLXUCDZCKSF-UHFFFAOYSA-N	1	0	422.442	-1.775	40	0		HAABRO
CN1CCC([NH2+]C[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ncccn3)CC2)CC1	ZINC000020465087	575367363	/nfs/dbraw/zinc/36/73/63/575367363.db2.gz	NCUSSDQVFXIDOX-YDZRNGNQSA-N	1	0	406.531	-1.228	40	0	biogenic,in-vitro	HAABRO
CN(C)CC(C[NH+](C)C)C(=O)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000031961310	524047080	/nfs/dbraw/zinc/04/70/80/524047080.db2.gz	YYLBBPJPSCIBAH-FAJAVTLNSA-N	1	0	412.483	-1.213	40	0		HAABRO
CN(C)CC(C[NH+](C)C)C(=O)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000031961313	524046837	/nfs/dbraw/zinc/04/68/37/524046837.db2.gz	YYLBBPJPSCIBAH-VRCPBSEVSA-N	1	0	412.483	-1.213	40	0		HAABRO
C[C@@H](O)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]	ZINC000058590850	558928705	/nfs/dbraw/zinc/92/87/05/558928705.db2.gz	SINRIKQYQJRGDQ-MEYUZBJRSA-N	1	0	410.471	-1.174	40	0		HAABRO
CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]([NH3+])[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000073390779	558986279	/nfs/dbraw/zinc/98/62/79/558986279.db2.gz	RIOXASLXDGZHON-NLRWUALESA-N	1	0	417.346	-1.673	40	0		HAABRO
CC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]([NH3+])[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000073390782	558986312	/nfs/dbraw/zinc/98/63/12/558986312.db2.gz	RIOXASLXDGZHON-XOBFJNJYSA-N	1	0	417.346	-1.673	40	0		HAABRO
CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]([NH3+])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000073390786	558986258	/nfs/dbraw/zinc/98/62/58/558986258.db2.gz	RIOXASLXDGZHON-WPLOAARJSA-N	1	0	417.346	-1.673	40	0		HAABRO
CC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]([NH3+])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000073390789	558986305	/nfs/dbraw/zinc/98/63/05/558986305.db2.gz	RIOXASLXDGZHON-RLPMIEJPSA-N	1	0	417.346	-1.673	40	0		HAABRO
O=CN(CCN1CCC([NH2+][C@@H]2CCS(=O)(=O)C2)CC1)[C@@H]1CCS(=O)(=O)C1	ZINC000217390095	568875702	/nfs/dbraw/zinc/87/57/02/568875702.db2.gz	QARBPYULRFNSRP-HZPDHXFCSA-N	1	0	407.558	-1.127	40	0		HAABRO
O=CN(CCN1CCC([NH2+][C@H]2CCS(=O)(=O)C2)CC1)[C@@H]1CCS(=O)(=O)C1	ZINC000217390172	568875807	/nfs/dbraw/zinc/87/58/07/568875807.db2.gz	QARBPYULRFNSRP-JKSUJKDBSA-N	1	0	407.558	-1.127	40	0		HAABRO
O=CN(CCN1CCC([NH2+][C@@H]2CCS(=O)(=O)C2)CC1)[C@H]1CCS(=O)(=O)C1	ZINC000217390246	568875754	/nfs/dbraw/zinc/87/57/54/568875754.db2.gz	QARBPYULRFNSRP-CVEARBPZSA-N	1	0	407.558	-1.127	40	0		HAABRO
O=CN(CCN1CCC([NH2+][C@H]2CCS(=O)(=O)C2)CC1)[C@H]1CCS(=O)(=O)C1	ZINC000217390318	568875745	/nfs/dbraw/zinc/87/57/45/568875745.db2.gz	QARBPYULRFNSRP-HOTGVXAUSA-N	1	0	407.558	-1.127	40	0		HAABRO
CC(C)[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)CC1	ZINC000253569896	569283865	/nfs/dbraw/zinc/28/38/65/569283865.db2.gz	MXUWOPKTHSKITL-CKRXIKOQSA-N	1	0	409.447	-1.744	40	0		HAABRO
CC(C)[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)CC1	ZINC000253569897	569283854	/nfs/dbraw/zinc/28/38/54/569283854.db2.gz	MXUWOPKTHSKITL-JDTTZNEISA-N	1	0	409.447	-1.744	40	0		HAABRO
C[C@]1(O)CC2(CCN(C(=O)CC[C@H]([NH3+])C(N)=O)CC2)OC[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000257227713	568784267	/nfs/dbraw/zinc/78/42/67/568784267.db2.gz	FQPAXFYNVMQMON-LXIYXOSZSA-N	1	0	423.470	-1.385	40	0		HAABRO
CC(=O)N1CC[NH+](C[C@]2(O)CCCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC2)CC1	ZINC000257268432	568795135	/nfs/dbraw/zinc/79/51/35/568795135.db2.gz	MLQZWWZEIGWUSV-IBGZPJMESA-N	1	0	407.471	-1.143	40	0		HAABRO
CC(=O)N1CC[NH+](C[C@@]2(O)CCCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC2)CC1	ZINC000257268433	568795257	/nfs/dbraw/zinc/79/52/57/568795257.db2.gz	MLQZWWZEIGWUSV-LJQANCHMSA-N	1	0	407.471	-1.143	40	0		HAABRO
NC(=O)CC[NH+]1CCC(C(=O)N2C[C@@H](O)[C@H](n3cnc4c3ncnc4N)C2)CC1	ZINC000257334734	568814644	/nfs/dbraw/zinc/81/46/44/568814644.db2.gz	YHEAOORGEMAOJR-CHWSQXEVSA-N	1	0	402.459	-1.260	40	0		HAABRO
C[C@]1(O)CC2(CCN(C(=O)CC[C@H]([NH3+])C(N)=O)CC2)OC[C@@H]1n1ccc(N)nc1=O	ZINC000257343030	568816943	/nfs/dbraw/zinc/81/69/43/568816943.db2.gz	ZRDNXOORUKJXNP-LXIYXOSZSA-N	1	0	422.486	-1.508	40	0		HAABRO
CC(=O)NCc1ccc(S(=O)(=O)N(CC[NH3+])[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000575420192	558771204	/nfs/dbraw/zinc/77/12/04/558771204.db2.gz	AJYSWAFMPONKMI-CABCVRRESA-N	1	0	405.498	-1.570	40	0		HAABRO
CC(=O)NCc1ccc(S(=O)(=O)N(CC[NH3+])[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000575420193	569025935	/nfs/dbraw/zinc/02/59/35/569025935.db2.gz	AJYSWAFMPONKMI-GJZGRUSLSA-N	1	0	405.498	-1.570	40	0		HAABRO
CC(=O)NCc1ccc(S(=O)(=O)N(CC[NH3+])[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000575420194	569025906	/nfs/dbraw/zinc/02/59/06/569025906.db2.gz	AJYSWAFMPONKMI-HUUCEWRRSA-N	1	0	405.498	-1.570	40	0		HAABRO
CC(=O)NCc1ccc(S(=O)(=O)N(CC[NH3+])[C@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000575420195	569025888	/nfs/dbraw/zinc/02/58/88/569025888.db2.gz	AJYSWAFMPONKMI-LSDHHAIUSA-N	1	0	405.498	-1.570	40	0		HAABRO
COc1ccc(S(=O)(=O)N(CC[NH3+])[C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O	ZINC000575425681	569026948	/nfs/dbraw/zinc/02/69/48/569026948.db2.gz	HEZABGKUOOAZLL-KBPBESRZSA-N	1	0	421.497	-1.239	40	0		HAABRO
COc1ccc(S(=O)(=O)N(CC[NH3+])[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O	ZINC000575425682	569026953	/nfs/dbraw/zinc/02/69/53/569026953.db2.gz	HEZABGKUOOAZLL-KGLIPLIRSA-N	1	0	421.497	-1.239	40	0		HAABRO
COc1ccc(S(=O)(=O)N(CC[NH3+])[C@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O	ZINC000575425683	569026988	/nfs/dbraw/zinc/02/69/88/569026988.db2.gz	HEZABGKUOOAZLL-UONOGXRCSA-N	1	0	421.497	-1.239	40	0		HAABRO
COc1ccc(S(=O)(=O)N(CC[NH3+])[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O	ZINC000575425684	569026983	/nfs/dbraw/zinc/02/69/83/569026983.db2.gz	HEZABGKUOOAZLL-ZIAGYGMSSA-N	1	0	421.497	-1.239	40	0		HAABRO
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CC[NH3+])[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000575426152	569027069	/nfs/dbraw/zinc/02/70/69/569027069.db2.gz	NNGULGLWKZVCTQ-CHWSQXEVSA-N	1	0	421.497	-1.239	40	0		HAABRO
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CC[NH3+])[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575426153	569027037	/nfs/dbraw/zinc/02/70/37/569027037.db2.gz	NNGULGLWKZVCTQ-OLZOCXBDSA-N	1	0	421.497	-1.239	40	0		HAABRO
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CC[NH3+])[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000575426154	569027014	/nfs/dbraw/zinc/02/70/14/569027014.db2.gz	NNGULGLWKZVCTQ-QWHCGFSZSA-N	1	0	421.497	-1.239	40	0		HAABRO
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CC[NH3+])[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575426155	569027064	/nfs/dbraw/zinc/02/70/64/569027064.db2.gz	NNGULGLWKZVCTQ-STQMWFEESA-N	1	0	421.497	-1.239	40	0		HAABRO
CC(=O)N1CCC(O)(C[N@H+]2CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C2)CC1	ZINC000585283270	559120533	/nfs/dbraw/zinc/12/05/33/559120533.db2.gz	MRGFBJKKEYURNA-HNNXBMFYSA-N	1	0	404.533	-1.359	40	0		HAABRO
CC(=O)N1CCC(O)(C[N@H+]2CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C2)CC1	ZINC000585283281	559120628	/nfs/dbraw/zinc/12/06/28/559120628.db2.gz	MRGFBJKKEYURNA-OAHLLOKOSA-N	1	0	404.533	-1.359	40	0		HAABRO
Cn1c2ncn([C@@H]3CN(C(=O)C(C)(C)[NH3+])C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585284481	559121194	/nfs/dbraw/zinc/12/11/94/559121194.db2.gz	FTTXFSDMGZYVSM-CSJMPQKXSA-N	1	0	408.459	-1.944	40	0		HAABRO
Cn1c2ncn([C@H]3CN(C(=O)C(C)(C)[NH3+])C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585284485	559121098	/nfs/dbraw/zinc/12/10/98/559121098.db2.gz	FTTXFSDMGZYVSM-DDBGAENHSA-N	1	0	408.459	-1.944	40	0		HAABRO
CCOC(=O)N1CCC(O)(C[N@@H+]2CCN(S(C)(=O)=O)C[C@@H](C(=O)NC)C2)CC1	ZINC000585285117	559121404	/nfs/dbraw/zinc/12/14/04/559121404.db2.gz	WDFOHXRPFJHCAJ-AWEZNQCLSA-N	1	0	420.532	-1.091	40	0		HAABRO
CCOC(=O)N1CCC(O)(C[N@@H+]2CCN(S(C)(=O)=O)C[C@H](C(=O)NC)C2)CC1	ZINC000585285131	559121466	/nfs/dbraw/zinc/12/14/66/559121466.db2.gz	WDFOHXRPFJHCAJ-CQSZACIVSA-N	1	0	420.532	-1.091	40	0		HAABRO
CC(C)[C@@H]([NH3+])C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1	ZINC000585285437	559121535	/nfs/dbraw/zinc/12/15/35/559121535.db2.gz	JTKTVPPJKLYHEB-VWQQLOEOSA-N	1	0	422.486	-1.698	40	0		HAABRO
Cn1c2ncn([C@@H]3CN(C(=O)[C@@H]4CCC[NH2+]4)C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585286406	559121957	/nfs/dbraw/zinc/12/19/57/559121957.db2.gz	QSGFEVDCLUDSLR-GNWWPAOBSA-N	1	0	420.470	-1.929	40	0		HAABRO
Cn1c2ncn([C@H]3CN(C(=O)[C@H]4CCC[NH2+]4)C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585286415	559121940	/nfs/dbraw/zinc/12/19/40/559121940.db2.gz	QSGFEVDCLUDSLR-HLHCEBLESA-N	1	0	420.470	-1.929	40	0		HAABRO
Cn1c2ncn([C@H]3CN(C(=O)[C@@H]4CCC[NH2+]4)C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585286418	559121923	/nfs/dbraw/zinc/12/19/23/559121923.db2.gz	QSGFEVDCLUDSLR-UXVJVKIESA-N	1	0	420.470	-1.929	40	0		HAABRO
Cn1c2ncn([C@@H]3CN(C(=O)[C@H]4CCC[NH2+]4)C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585286420	559121981	/nfs/dbraw/zinc/12/19/81/559121981.db2.gz	QSGFEVDCLUDSLR-ZOQLZFICSA-N	1	0	420.470	-1.929	40	0		HAABRO
Cn1c2ncn([C@H]3CN(C(=O)CCCC[NH3+])C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585286508	559121976	/nfs/dbraw/zinc/12/19/76/559121976.db2.gz	STFWUGZWCQSWJT-NQCMUKECSA-N	1	0	422.486	-1.552	40	0		HAABRO
Cn1c2ncn([C@@H]3CN(C(=O)CCCC[NH3+])C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585286509	559121977	/nfs/dbraw/zinc/12/19/77/559121977.db2.gz	STFWUGZWCQSWJT-XEKQOVJPSA-N	1	0	422.486	-1.552	40	0		HAABRO
Cn1c2ncn([C@H]3CN(C(=O)C[NH+](C)C)C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585286944	559122161	/nfs/dbraw/zinc/12/21/61/559122161.db2.gz	YJNSULFBDDIGLH-SOZUMNATSA-N	1	0	408.459	-2.119	40	0		HAABRO
Cn1c2ncn([C@@H]3CN(C(=O)C[NH+](C)C)C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585286947	559122159	/nfs/dbraw/zinc/12/21/59/559122159.db2.gz	YJNSULFBDDIGLH-VNBZBWLYSA-N	1	0	408.459	-2.119	40	0		HAABRO
Cn1c2ncn([C@H]3CN(C(=O)CCC[NH3+])C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585287005	559122189	/nfs/dbraw/zinc/12/21/89/559122189.db2.gz	ZJDNQCGCDMAUGZ-SOZUMNATSA-N	1	0	408.459	-1.942	40	0		HAABRO
Cn1c2ncn([C@@H]3CN(C(=O)CCC[NH3+])C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585287007	559122187	/nfs/dbraw/zinc/12/21/87/559122187.db2.gz	ZJDNQCGCDMAUGZ-VNBZBWLYSA-N	1	0	408.459	-1.942	40	0		HAABRO
C[C@@]1(O)CC2(CCN(C(=O)CC[C@H]([NH3+])C(N)=O)CC2)OC[C@H]1n1ccc(N)nc1=O	ZINC000585287025	559122164	/nfs/dbraw/zinc/12/21/64/559122164.db2.gz	ZRDNXOORUKJXNP-VEVIJQCQSA-N	1	0	422.486	-1.265	40	0		HAABRO
CCC[C@H]([NH3+])C(=O)N1C[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C[C@H](O)C1	ZINC000585291651	559123948	/nfs/dbraw/zinc/12/39/48/559123948.db2.gz	RECPZWOCJVQGMV-GNWWPAOBSA-N	1	0	422.486	-1.554	40	0		HAABRO
CCC[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1	ZINC000585291655	559124000	/nfs/dbraw/zinc/12/40/00/559124000.db2.gz	RECPZWOCJVQGMV-UXVJVKIESA-N	1	0	422.486	-1.554	40	0		HAABRO
O=C(C[C@@H]1C[C@H]2O[C@H](C[NH2+]C3CCOCC3)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1	ZINC000604381190	568489135	/nfs/dbraw/zinc/48/91/35/568489135.db2.gz	FLQFYDBEMOVCBE-GRLWTPEZSA-N	1	0	418.512	-1.312	40	0	biogenic,in-vitro	HAABRO
CC(=O)N1CCC([N@@H+]2C[C@@H]3[C@H](C2)OCCS(=O)(=O)N3CC(=O)N(C)C)CC1	ZINC001534645832	1072577937	/nfs/dbraw/zinc/57/79/37/1072577937.db2.gz	JFVKWCPOBMYDOM-CVEARBPZSA-N	1	0	402.517	-1.200	40	0		HAABRO
CC(=O)N1CCC([NH2+][C@@H]2[C@@H](O)CO[C@@H]2Cn2cc(CN3CCOCC3)nn2)CC1	ZINC001549161551	1072593033	/nfs/dbraw/zinc/59/30/33/1072593033.db2.gz	LZMSPOUYXATVNA-IPMKNSEASA-N	1	0	408.503	-1.161	40	0		HAABRO