smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000003830922	194362231	/nfs/dbraw/zinc/36/22/31/194362231.db2.gz	XDXDZDZNSLXDNA-ONQNDWGISA-N	1	0	497.500	1.020	40	10		JDCBRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000005439942	524201284	/nfs/dbraw/zinc/20/12/84/524201284.db2.gz	PILBYTNNIUDJPF-QPPKKPFESA-N	1	0	485.489	1.070	40	10		JDCBRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000005439936	524201674	/nfs/dbraw/zinc/20/16/74/524201674.db2.gz	PILBYTNNIUDJPF-HHZNLSNISA-N	1	0	485.489	1.070	40	10		JDCBRO
CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O	ZINC000100035140	569751739	/nfs/dbraw/zinc/75/17/39/569751739.db2.gz	QTTAMQDBAXDTBU-ONWRLUPVSA-N	1	0	483.657	1.858	40	10		JDCBRO
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1OC	ZINC000224279483	569939064	/nfs/dbraw/zinc/93/90/64/569939064.db2.gz	LGTJKIWXHFFPDF-UHFFFAOYSA-N	1	0	476.599	1.393	40	10		JDCBRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000005439938	524201741	/nfs/dbraw/zinc/20/17/41/524201741.db2.gz	PILBYTNNIUDJPF-WBCGZUNKSA-N	1	0	485.489	1.070	40	10		JDCBRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000040555045	569830216	/nfs/dbraw/zinc/83/02/16/569830216.db2.gz	XDXDZDZNSLXDNA-LNJIVKIPSA-N	1	0	497.500	1.020	40	10		JDCBRO
CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000208016658	569874883	/nfs/dbraw/zinc/87/48/83/569874883.db2.gz	XDXDZDZNSLXDNA-SEYPQJSBSA-N	1	0	497.500	1.020	40	10		JDCBRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H]([NH3+])[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000022061345	555868013	/nfs/dbraw/zinc/86/80/13/555868013.db2.gz	XDXDZDZNSLXDNA-ZDAQQMTJSA-N	1	0	497.500	1.020	40	10	in-vitro	JDCBRO
COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H]([NH2+]Cc4ccc(N(C)C)cc4)CN32)cc1	ZINC000022936780	555989825	/nfs/dbraw/zinc/98/98/25/555989825.db2.gz	ACSGJLWEPQYNHD-PWWKTKHKSA-N	1	0	479.625	1.889	40	10	biogenic,in-vitro	JDCBRO
COc1ccc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1N1C(=O)CCC1=O	ZINC000223203120	569903297	/nfs/dbraw/zinc/90/32/97/569903297.db2.gz	TZOFGPHOHLCOOL-UHFFFAOYSA-N	1	0	472.567	1.579	40	10		JDCBRO
O=C1NC[C@H]2O[C@@H](CC[C@@H]2O)CCOc2ccccc2C(=O)N2CCN(Cc3ccccc3O)C[C@@H]12	ZINC000253402730	570096689	/nfs/dbraw/zinc/09/66/89/570096689.db2.gz	OPPCHLJSYOHOCM-YALMDMJRSA-N	1	0	495.576	1.526	40	10		JDCBRO
COc1ccc(N2CCN(CC(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)[C@@H](C(N)=O)C2)cc1	ZINC000257344994	570151829	/nfs/dbraw/zinc/15/18/29/570151829.db2.gz	ZZMQGKUOPYMQLA-HSZRJFAPSA-N	1	0	466.586	1.062	40	10		JDCBRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000005439944	524202049	/nfs/dbraw/zinc/20/20/49/524202049.db2.gz	PILBYTNNIUDJPF-HRXWPDLZSA-N	1	0	485.489	1.070	40	10		JDCBRO
COc1ccccc1N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccc(N(C)C)cc3)[C@@H]2O)CC1	ZINC000020463835	524561841	/nfs/dbraw/zinc/56/18/41/524561841.db2.gz	XVFIOGDDICWKDD-LFEPYJTBSA-N	1	0	468.598	1.526	40	10	biogenic,in-vitro	JDCBRO
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21	ZINC000035375336	569684417	/nfs/dbraw/zinc/68/44/17/569684417.db2.gz	ODYPHDYPIVVQSP-WNZHRVCPSA-N	1	0	453.470	1.999	40	10		JDCBRO
CC(C)(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O	ZINC000100035107	569751753	/nfs/dbraw/zinc/75/17/53/569751753.db2.gz	LLSTUDZYAYCJKB-OFSRWKALSA-N	1	0	483.657	1.904	40	10		JDCBRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000169302255	569868229	/nfs/dbraw/zinc/86/82/29/569868229.db2.gz	XDXDZDZNSLXDNA-WAUSPXMUSA-N	1	0	497.500	1.020	40	10	in-vitro	JDCBRO
C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)cc2)CC1	ZINC000225677108	570014003	/nfs/dbraw/zinc/01/40/03/570014003.db2.gz	BIQYWFJUEKMJSS-UHFFFAOYSA-N	1	0	452.606	1.753	40	10		JDCBRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000253386556	570095223	/nfs/dbraw/zinc/09/52/23/570095223.db2.gz	XDXDZDZNSLXDNA-ZBKBALEBSA-N	1	0	497.500	1.020	40	10		JDCBRO
COc1ccc(N2CCN(C(=O)c3cccc(OCCN4CCOCC4)c3)[C@@H](C(N)=O)C2)cc1	ZINC000257209426	570110823	/nfs/dbraw/zinc/11/08/23/570110823.db2.gz	BQIDUAGGRMFXDH-HSZRJFAPSA-N	1	0	468.554	1.223	40	10		JDCBRO
COc1ccc(N2CCN(C(=O)c3cccc(OCCN4CCOCC4)c3)[C@H](C(N)=O)C2)cc1	ZINC000257209427	570110864	/nfs/dbraw/zinc/11/08/64/570110864.db2.gz	BQIDUAGGRMFXDH-QHCPKHFHSA-N	1	0	468.554	1.223	40	10		JDCBRO
CNC(=O)[C@H]1C[N@H+](Cc2ccccc2)CCN1CC1(O)CCN(c2ccc(OC)cc2)CC1	ZINC000257330332	570147732	/nfs/dbraw/zinc/14/77/32/570147732.db2.gz	XNXNAXCROMVYIU-XMMPIXPASA-N	1	0	452.599	1.959	40	10		JDCBRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000003830923	194362189	/nfs/dbraw/zinc/36/21/89/194362189.db2.gz	XDXDZDZNSLXDNA-PGQYOSSBSA-N	1	0	497.500	1.020	40	10		JDCBRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000003830924	194362244	/nfs/dbraw/zinc/36/22/44/194362244.db2.gz	XDXDZDZNSLXDNA-NEDJOTIPSA-N	1	0	497.500	1.020	40	10		JDCBRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000022061342	555868002	/nfs/dbraw/zinc/86/80/02/555868002.db2.gz	XDXDZDZNSLXDNA-OUMDZGKTSA-N	1	0	497.500	1.020	40	10	in-vitro	JDCBRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000043381742	563169720	/nfs/dbraw/zinc/16/97/20/563169720.db2.gz	XDXDZDZNSLXDNA-IKBNTCJRSA-N	1	0	497.500	1.020	40	10	in-vitro	JDCBRO
COc1c(O)c(C[N@@H+]2C[C@]3(C)C[C@H]2CC(C)(C)C3)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079189239	569707028	/nfs/dbraw/zinc/70/70/28/569707028.db2.gz	WJUHXOKEYUJCMF-JOZSKJPVSA-N	1	0	493.553	1.200	40	10		JDCBRO
COCCCN1C(=O)[C@H]2[C@@H](Cc3ccc(O)c(O)c3)[NH2+][C@@]3(C(=O)Nc4c3cccc4Cl)[C@@H]2C1=O	ZINC000103517449	569835546	/nfs/dbraw/zinc/83/55/46/569835546.db2.gz	PYERTANNXKMVBR-JVNPVLLESA-N	1	0	485.924	1.751	40	10		JDCBRO
CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000144197977	569867704	/nfs/dbraw/zinc/86/77/04/569867704.db2.gz	XDXDZDZNSLXDNA-DNLRRQDBSA-N	1	0	497.500	1.020	40	10		JDCBRO
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1	ZINC000223625114	569918252	/nfs/dbraw/zinc/91/82/52/569918252.db2.gz	NTOCRFSCCDRHHT-SFHVURJKSA-N	1	0	460.600	1.918	40	10		JDCBRO
C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1	ZINC000225564408	570005966	/nfs/dbraw/zinc/00/59/66/570005966.db2.gz	GZMQBIHQTCYXJG-UHFFFAOYSA-N	1	0	458.584	1.389	40	10		JDCBRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000253386554	570095217	/nfs/dbraw/zinc/09/52/17/570095217.db2.gz	XDXDZDZNSLXDNA-DSWUZSCDSA-N	1	0	497.500	1.020	40	10		JDCBRO
C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1	ZINC000223625051	569918239	/nfs/dbraw/zinc/91/82/39/569918239.db2.gz	NTOCRFSCCDRHHT-GOSISDBHSA-N	1	0	460.600	1.918	40	10		JDCBRO
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1	ZINC000225632708	570010956	/nfs/dbraw/zinc/01/09/56/570010956.db2.gz	ZWHXMZNQFVXUIC-UHFFFAOYSA-N	1	0	474.627	1.946	40	10		JDCBRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000253636932	570105437	/nfs/dbraw/zinc/10/54/37/570105437.db2.gz	XDXDZDZNSLXDNA-HVFAMCEISA-N	1	0	497.500	1.020	40	10	in-vitro	JDCBRO
COc1ccc(N2CCN(C(=O)c3ccnc(N4CC[NH+](C)CC4)c3)[C@@H](C(=O)N(C)C)C2)cc1	ZINC000257281802	570133202	/nfs/dbraw/zinc/13/32/02/570133202.db2.gz	ORBPNMBNVVKBNW-JOCHJYFZSA-N	1	0	466.586	1.261	40	10		JDCBRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000003830925	194362226	/nfs/dbraw/zinc/36/22/26/194362226.db2.gz	XDXDZDZNSLXDNA-DPEISDRCSA-N	1	0	497.500	1.020	40	10		JDCBRO
COC[C@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H]([NH2+]Cc3ccc(N(C)C)cc3)CN21	ZINC000022936991	522834999	/nfs/dbraw/zinc/83/49/99/522834999.db2.gz	LWEVTGWLBYYCNJ-IZBOUPIGSA-N	1	0	457.619	1.201	40	10	biogenic,in-vitro	JDCBRO
CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2cccnc2)[N@@H+]3C)cc1	ZINC000022921054	555974604	/nfs/dbraw/zinc/97/46/04/555974604.db2.gz	MPAQGMDIVZHSQO-ARNLJNQMSA-N	1	0	464.614	1.617	40	10	biogenic,in-vitro	JDCBRO
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(F)cc21	ZINC000016024696	556115271	/nfs/dbraw/zinc/11/52/71/556115271.db2.gz	ODYPHDYPIVVQSP-KCZAQHBKSA-N	1	0	453.470	1.999	40	10		JDCBRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000040555047	563145204	/nfs/dbraw/zinc/14/52/04/563145204.db2.gz	XDXDZDZNSLXDNA-IORCQPJQSA-N	1	0	497.500	1.020	40	10		JDCBRO
COc1c(O)c(C[N@@H+]2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079189234	569706974	/nfs/dbraw/zinc/70/69/74/569706974.db2.gz	WJUHXOKEYUJCMF-AJXCFZBZSA-N	1	0	493.553	1.200	40	10		JDCBRO
COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2Cc2ccc(O)c(O)c2)C(=O)Nc2c1cccc2Cl	ZINC000103517446	569835623	/nfs/dbraw/zinc/83/56/23/569835623.db2.gz	PYERTANNXKMVBR-FRALIIAYSA-N	1	0	485.924	1.751	40	10		JDCBRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000253386555	570095274	/nfs/dbraw/zinc/09/52/74/570095274.db2.gz	XDXDZDZNSLXDNA-UKWSNGRKSA-N	1	0	497.500	1.020	40	10		JDCBRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000253386553	570095291	/nfs/dbraw/zinc/09/52/91/570095291.db2.gz	XDXDZDZNSLXDNA-AMMFDBJPSA-N	1	0	497.500	1.020	40	10		JDCBRO
COc1ccc(N2CCN(C(=O)c3ccnc(N4CC[NH+](C)CC4)c3)[C@H](C(=O)N(C)C)C2)cc1	ZINC000257281803	570133152	/nfs/dbraw/zinc/13/31/52/570133152.db2.gz	ORBPNMBNVVKBNW-QFIPXVFZSA-N	1	0	466.586	1.261	40	10		JDCBRO
CNC(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCN1CC1(O)CCN(c2ccc(OC)cc2)CC1	ZINC000257330331	570147647	/nfs/dbraw/zinc/14/76/47/570147647.db2.gz	XNXNAXCROMVYIU-DEOSSOPVSA-N	1	0	452.599	1.959	40	10		JDCBRO
COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2Cc2ccc(O)c(O)c2)C(=O)Nc2ccc(Cl)cc21	ZINC000103518069	569835604	/nfs/dbraw/zinc/83/56/04/569835604.db2.gz	BFLLMGXTOGRSPH-HTIQSUCMSA-N	1	0	471.897	1.361	40	10		JDCBRO
COc1ccc(N2CCN(CC(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)[C@H](C(N)=O)C2)cc1	ZINC000257344995	570151819	/nfs/dbraw/zinc/15/18/19/570151819.db2.gz	ZZMQGKUOPYMQLA-QHCPKHFHSA-N	1	0	466.586	1.062	40	10		JDCBRO